Entering Gaussian System, Link 0=g03 Initial command: /opt/Programs/g03_pgi//g03/l1.exe /scratch/13171/Gau-7256.inp -scrdir=/scratch/13171/ Entering Link 1 = /opt/Programs/g03_pgi//g03/l1.exe PID= 7257. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 27-Jan-2010 ****************************************** %NProc= 8 Will use up to 8 processors via shared memory. %Mem= 7000Mb %chk=SerineOHwater.chk ---------------------------------------------------------------------- # opt MP2/6-311+g(d,p) geom=connectivity scrf(cpcm,solvent=water) scf( tight) ---------------------------------------------------------------------- 1/14=-1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2101,71=1,72=1/1,2,3; 4//1; 5/5=2,32=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2105,71=1,72=1/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------ Opt SerineOH ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.55048 0.26354 -0.91659 H 1.36864 0.30969 -1.89883 C 0.46248 0.08254 0.00941 H 0.51348 0.83054 0.80141 C -0.87252 0.23854 -0.72659 H -0.69452 0.05254 -1.78559 H -1.55952 -0.51246 -0.33659 O -1.44152 1.53054 -0.56259 H -2.27252 1.57754 -1.04059 C 0.53248 -1.28046 0.69341 O 0.33154 -1.37386 1.93215 O 0.82638 -2.45106 -0.07353 H 1.17404 -3.13404 0.50464 H 2.48781 0.34308 -0.57734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.4401 estimate D2E/DX2 ! ! R3 R(1,14) 1.0 estimate D2E/DX2 ! ! R4 R(3,4) 1.0906 estimate D2E/DX2 ! ! R5 R(3,5) 1.5324 estimate D2E/DX2 ! ! R6 R(3,10) 1.5266 estimate D2E/DX2 ! ! R7 R(5,6) 1.0898 estimate D2E/DX2 ! ! R8 R(5,7) 1.09 estimate D2E/DX2 ! ! R9 R(5,8) 1.4212 estimate D2E/DX2 ! ! R10 R(8,9) 0.9598 estimate D2E/DX2 ! ! R11 R(10,11) 1.2584 estimate D2E/DX2 ! ! R12 R(10,12) 1.43 estimate D2E/DX2 ! ! R13 R(12,13) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.2076 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.6665 estimate D2E/DX2 ! ! A6 A(1,3,10) 111.4487 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.6456 estimate D2E/DX2 ! ! A8 A(4,3,10) 106.5493 estimate D2E/DX2 ! ! A9 A(5,3,10) 110.2449 estimate D2E/DX2 ! ! A10 A(3,5,6) 107.8808 estimate D2E/DX2 ! ! A11 A(3,5,7) 107.8846 estimate D2E/DX2 ! ! A12 A(3,5,8) 112.6998 estimate D2E/DX2 ! ! A13 A(6,5,7) 109.4527 estimate D2E/DX2 ! ! A14 A(6,5,8) 109.4304 estimate D2E/DX2 ! ! A15 A(7,5,8) 109.434 estimate D2E/DX2 ! ! A16 A(5,8,9) 109.4917 estimate D2E/DX2 ! ! A17 A(3,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(3,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,13) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -129.5466 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -9.9865 estimate D2E/DX2 ! ! D3 D(2,1,3,10) 112.3726 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 50.4534 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 170.0135 estimate D2E/DX2 ! ! D6 D(14,1,3,10) -67.6274 estimate D2E/DX2 ! ! D7 D(1,3,5,6) 22.1454 estimate D2E/DX2 ! ! D8 D(1,3,5,7) 140.2971 estimate D2E/DX2 ! ! D9 D(1,3,5,8) -98.7752 estimate D2E/DX2 ! ! D10 D(4,3,5,6) 142.6583 estimate D2E/DX2 ! ! D11 D(4,3,5,7) -99.19 estimate D2E/DX2 ! ! D12 D(4,3,5,8) 21.7377 estimate D2E/DX2 ! ! D13 D(10,3,5,6) -100.9273 estimate D2E/DX2 ! ! D14 D(10,3,5,7) 17.2244 estimate D2E/DX2 ! ! D15 D(10,3,5,8) 138.1521 estimate D2E/DX2 ! ! D16 D(1,3,10,11) 136.0259 estimate D2E/DX2 ! ! D17 D(1,3,10,12) -43.9741 estimate D2E/DX2 ! ! D18 D(4,3,10,11) 15.7671 estimate D2E/DX2 ! ! D19 D(4,3,10,12) -164.2329 estimate D2E/DX2 ! ! D20 D(5,3,10,11) -101.9487 estimate D2E/DX2 ! ! D21 D(5,3,10,12) 78.0513 estimate D2E/DX2 ! ! D22 D(3,5,8,9) 179.983 estimate D2E/DX2 ! ! D23 D(6,5,8,9) 59.9514 estimate D2E/DX2 ! ! D24 D(7,5,8,9) -59.9782 estimate D2E/DX2 ! ! D25 D(3,10,12,13) 157.5963 estimate D2E/DX2 ! ! D26 D(11,10,12,13) -22.4037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.550478 0.263543 -0.916587 2 1 0 1.368636 0.309693 -1.898831 3 6 0 0.462478 0.082543 0.009413 4 1 0 0.513478 0.830543 0.801413 5 6 0 -0.872522 0.238543 -0.726587 6 1 0 -0.694522 0.052543 -1.785587 7 1 0 -1.559522 -0.512457 -0.336587 8 8 0 -1.441522 1.530543 -0.562587 9 1 0 -2.272522 1.577543 -1.040587 10 6 0 0.532478 -1.280457 0.693413 11 8 0 0.331544 -1.373860 1.932151 12 8 0 0.826383 -2.451064 -0.073528 13 1 0 1.174040 -3.134038 0.504642 14 1 0 2.487807 0.343077 -0.577339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 C 1.440132 2.124644 0.000000 4 H 2.085277 2.879913 1.090582 0.000000 5 C 2.430567 2.530218 1.532402 2.146216 0.000000 6 H 2.416549 2.082203 2.135784 2.959243 1.089844 7 H 3.257403 3.419158 2.135937 2.719563 1.089986 8 O 3.268435 3.342605 2.459493 2.484456 1.421239 9 H 4.044416 3.949944 3.289035 3.422392 1.962528 10 C 2.452011 3.153960 1.526606 2.113846 2.509539 11 O 3.504597 4.311187 2.415611 2.484162 3.334442 12 O 2.933284 3.353736 2.560951 3.410627 3.247576 13 H 3.702048 4.204026 3.331361 4.030176 4.132632 14 H 1.000000 1.732051 2.124644 2.456940 3.365266 6 7 8 9 10 6 H 0.000000 7 H 1.779621 0.000000 8 O 2.058694 2.058847 0.000000 9 H 2.317484 2.317776 0.959820 0.000000 10 C 3.070482 2.455033 3.657312 4.363822 0.000000 11 O 4.112057 3.076575 4.219365 4.932455 1.258400 12 O 3.392985 3.085440 4.608228 5.173789 1.430000 13 H 4.346375 3.879783 5.453298 6.038669 1.970533 14 H 3.416356 4.143763 4.104865 4.939558 2.841476 11 12 13 14 11 O 0.000000 12 O 2.329803 0.000000 13 H 2.417810 0.960000 0.000000 14 H 3.727585 3.289586 3.871305 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.260176 1.685315 -0.480203 2 1 0 0.771440 2.201852 0.206672 3 6 0 0.251961 0.245771 -0.439858 4 1 0 0.506126 -0.160008 -1.419712 5 6 0 1.285900 -0.247538 0.577920 6 1 0 1.477248 0.563415 1.280418 7 1 0 0.853635 -1.094675 1.110438 8 8 0 2.507675 -0.644639 -0.029943 9 1 0 3.119469 -0.943853 0.646395 10 6 0 -1.132375 -0.295012 -0.091016 11 8 0 -1.605965 -1.270638 -0.729324 12 8 0 -1.890939 0.307092 0.961102 13 1 0 -2.822843 0.113855 0.835346 14 1 0 -0.245384 2.168368 -1.195093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9271709 1.6967214 1.4606401 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.8258273174 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01791 SCF Done: E(RHF) = -396.839134992 A.U. after 14 cycles Convg = 0.9255D-08 -V/T = 2.0021 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.798666 (a.u.) = -396.839135 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.830932 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -25.39 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.81 Dispersion energy (kcal/mol) = -12.94 Repulsion energy (kcal/mol) = 1.28 Total non electrostatic (kcal/mol) = 5.15 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.91 -0.095 -3.64 3.34 -2.56 2 C3 7.44 -0.062 -0.27 1.08 -0.68 3 C5 25.31 -0.097 -1.30 3.44 -2.21 4 O8 19.64 0.042 -6.53 2.61 -1.99 5 C10 2.18 -0.018 -0.12 0.53 -0.16 6 O11 19.68 0.269 -5.12 2.74 -1.90 7 O12 20.87 -0.084 -6.47 3.08 -2.16 Added spheres: 20.50 0.026 -1.95 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.839134992 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.47017092D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4671573279D-01 E2= -0.1594516686D+00 alpha-beta T2 = 0.2571200388D+00 E2= -0.9004085731D+00 beta-beta T2 = 0.4671573279D-01 E2= -0.1594516686D+00 ANorm= 0.1162132309D+01 E2 = -0.1219311910D+01 EUMP2 = -0.39805844690215D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60634 -20.56806 -20.56310 -15.53604 -11.41202 Alpha occ. eigenvalues -- -11.29144 -11.29074 -1.43318 -1.36801 -1.34665 Alpha occ. eigenvalues -- -1.19487 -1.01014 -0.89473 -0.80600 -0.71259 Alpha occ. eigenvalues -- -0.71022 -0.69228 -0.66716 -0.63979 -0.61354 Alpha occ. eigenvalues -- -0.58802 -0.58296 -0.55970 -0.50501 -0.48405 Alpha occ. eigenvalues -- -0.46987 -0.45516 -0.37885 Alpha virt. eigenvalues -- 0.07381 0.08428 0.09422 0.09754 0.11853 Alpha virt. eigenvalues -- 0.12225 0.12518 0.13558 0.14350 0.16013 Alpha virt. eigenvalues -- 0.17838 0.18008 0.20058 0.22387 0.23904 Alpha virt. eigenvalues -- 0.25190 0.26521 0.27621 0.29328 0.30203 Alpha virt. eigenvalues -- 0.31430 0.32452 0.33137 0.33880 0.34459 Alpha virt. eigenvalues -- 0.34778 0.36086 0.36559 0.37657 0.37933 Alpha virt. eigenvalues -- 0.38472 0.39706 0.41769 0.42984 0.44652 Alpha virt. eigenvalues -- 0.45510 0.46186 0.47542 0.48802 0.52974 Alpha virt. eigenvalues -- 0.56437 0.60225 0.63783 0.64487 0.72061 Alpha virt. eigenvalues -- 0.73169 0.74174 0.75566 0.78567 0.80218 Alpha virt. eigenvalues -- 0.82620 0.84291 0.84913 0.87954 0.89446 Alpha virt. eigenvalues -- 0.91454 0.93045 0.95902 0.99995 1.03116 Alpha virt. eigenvalues -- 1.06804 1.08197 1.18130 1.21128 1.27295 Alpha virt. eigenvalues -- 1.28288 1.32404 1.34113 1.35545 1.37734 Alpha virt. eigenvalues -- 1.39424 1.41372 1.42433 1.44426 1.49671 Alpha virt. eigenvalues -- 1.50557 1.51826 1.54883 1.63226 1.63752 Alpha virt. eigenvalues -- 1.68531 1.74219 1.74766 1.76683 1.78949 Alpha virt. eigenvalues -- 1.82538 1.84054 1.87080 1.88160 1.89477 Alpha virt. eigenvalues -- 1.93578 1.94166 1.96410 1.99170 2.04356 Alpha virt. eigenvalues -- 2.05787 2.08344 2.11285 2.19133 2.20958 Alpha virt. eigenvalues -- 2.26348 2.28864 2.34471 2.39586 2.40993 Alpha virt. eigenvalues -- 2.43849 2.48467 2.51098 2.59309 2.63790 Alpha virt. eigenvalues -- 2.75697 2.80516 2.82935 2.86010 2.87222 Alpha virt. eigenvalues -- 2.89271 2.91720 2.93214 3.00070 3.04565 Alpha virt. eigenvalues -- 3.09773 3.12610 3.17356 3.21235 3.24483 Alpha virt. eigenvalues -- 3.27300 3.31326 3.32592 3.41317 3.44976 Alpha virt. eigenvalues -- 3.46001 3.48503 3.51829 3.53546 3.59329 Alpha virt. eigenvalues -- 3.61082 3.64385 3.69853 3.74222 3.90221 Alpha virt. eigenvalues -- 3.95822 4.08694 4.22389 4.24410 4.29944 Alpha virt. eigenvalues -- 4.36814 4.40652 4.47804 4.56973 4.66853 Alpha virt. eigenvalues -- 5.31877 5.41757 5.54282 5.59519 5.60961 Alpha virt. eigenvalues -- 5.69152 5.86358 5.93691 6.13411 6.25234 Alpha virt. eigenvalues -- 6.34314 24.78108 24.96122 24.99562 37.06649 Alpha virt. eigenvalues -- 51.57330 51.61435 51.65754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.940926 0.393010 0.024506 -0.058998 0.077158 -0.030158 2 H 0.393010 0.326305 -0.013777 0.001757 -0.007993 0.002447 3 C 0.024506 -0.013777 6.654980 0.555717 -0.679137 0.075087 4 H -0.058998 0.001757 0.555717 0.436953 -0.067305 0.003060 5 C 0.077158 -0.007993 -0.679137 -0.067305 5.839608 0.382671 6 H -0.030158 0.002447 0.075087 0.003060 0.382671 0.536856 7 H 0.016044 -0.000100 -0.170162 0.000654 0.518275 -0.034244 8 O 0.013819 0.000135 -0.108457 -0.003321 0.225777 -0.045364 9 H -0.000608 0.000013 0.011980 0.000303 -0.011749 -0.001437 10 C -0.111356 0.000070 -0.347872 -0.084085 0.039787 -0.040531 11 O -0.002816 -0.000273 0.019232 -0.007190 -0.068926 -0.000702 12 O -0.023506 0.000384 -0.022591 0.001951 -0.067210 -0.001028 13 H -0.000300 0.000009 -0.002950 0.000008 0.004624 -0.000122 14 H 0.392621 -0.010417 -0.020123 -0.000288 0.003420 0.000537 7 8 9 10 11 12 1 N 0.016044 0.013819 -0.000608 -0.111356 -0.002816 -0.023506 2 H -0.000100 0.000135 0.000013 0.000070 -0.000273 0.000384 3 C -0.170162 -0.108457 0.011980 -0.347872 0.019232 -0.022591 4 H 0.000654 -0.003321 0.000303 -0.084085 -0.007190 0.001951 5 C 0.518275 0.225777 -0.011749 0.039787 -0.068926 -0.067210 6 H -0.034244 -0.045364 -0.001437 -0.040531 -0.000702 -0.001028 7 H 0.541859 -0.041523 -0.002091 0.016803 0.002460 -0.000187 8 O -0.041523 8.129557 0.316480 -0.016621 -0.000993 0.000088 9 H -0.002091 0.316480 0.353262 -0.002224 -0.000065 0.000038 10 C 0.016803 -0.016621 -0.002224 5.595790 0.399280 0.294839 11 O 0.002460 -0.000993 -0.000065 0.399280 8.214219 -0.102371 12 O -0.000187 0.000088 0.000038 0.294839 -0.102371 8.002135 13 H 0.000321 -0.000011 0.000002 0.002840 -0.004175 0.308578 14 H -0.000174 -0.000714 0.000000 -0.003710 0.000327 0.000904 13 14 1 N -0.000300 0.392621 2 H 0.000009 -0.010417 3 C -0.002950 -0.020123 4 H 0.000008 -0.000288 5 C 0.004624 0.003420 6 H -0.000122 0.000537 7 H 0.000321 -0.000174 8 O -0.000011 -0.000714 9 H 0.000002 0.000000 10 C 0.002840 -0.003710 11 O -0.004175 0.000327 12 O 0.308578 0.000904 13 H 0.325633 -0.000004 14 H -0.000004 0.325799 Mulliken atomic charges: 1 1 N -0.630342 2 H 0.308430 3 C 0.023566 4 H 0.220783 5 C -0.189001 6 H 0.152929 7 H 0.152065 8 O -0.468852 9 H 0.336097 10 C 0.256990 11 O -0.448006 12 O -0.392026 13 H 0.365547 14 H 0.311820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.010092 2 H 0.000000 3 C 0.244349 4 H 0.000000 5 C 0.115992 6 H 0.000000 7 H 0.000000 8 O -0.132755 9 H 0.000000 10 C 0.256990 11 O -0.448006 12 O -0.026479 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 853.4294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8624 Y= 2.7271 Z= 2.9164 Tot= 4.0848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2816 YY= -43.6523 ZZ= -41.9101 XY= -5.5219 XZ= 5.2359 YZ= -5.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3331 YY= -3.0376 ZZ= -1.2954 XY= -5.5219 XZ= 5.2359 YZ= -5.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2421 YYY= 15.4782 ZZZ= -0.4429 XYY= 11.7658 XXY= 0.8320 XXZ= 31.0996 XZZ= 5.9045 YZZ= 2.7753 YYZ= 5.1265 XYZ= 5.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.9096 YYYY= -238.3621 ZZZZ= -142.6033 XXXY= -53.6058 XXXZ= 21.3987 YYYX= -13.0171 YYYZ= -13.4084 ZZZX= 4.2537 ZZZY= -7.1335 XXYY= -153.9253 XXZZ= -120.0234 YYZZ= -62.8201 XXYZ= -22.3711 YYXZ= 9.3643 ZZXY= -9.8799 N-N= 3.148258273174D+02 E-N=-1.564403815449D+03 KE= 3.960087023917D+02 D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.009914659 0.005916152 0.008009100 2 1 0.000901825 -0.001437969 -0.008478112 3 6 0.011605524 -0.005673979 -0.023540325 4 1 -0.002646510 -0.001345721 0.007746349 5 6 -0.009569906 -0.005078752 -0.000465393 6 1 -0.000486638 -0.004967854 -0.004403392 7 1 -0.005265779 -0.003574598 -0.000761301 8 8 0.024606926 0.006073634 0.016126200 9 1 -0.013054645 -0.003183144 -0.009469869 10 6 -0.002871204 -0.047661180 0.053547929 11 8 0.011101583 0.001877616 -0.056945247 12 8 -0.016310908 0.072683090 -0.004247495 13 1 0.002928149 -0.014546107 0.021458967 14 1 0.008976242 0.000918811 0.001422586 ------------------------------------------------------------------- Cartesian Forces: Max 0.072683090 RMS 0.020286915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059561491 RMS 0.013024505 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00337 0.00414 0.00634 0.01161 0.01161 Eigenvalues --- 0.01295 0.01411 0.04645 0.04906 0.05300 Eigenvalues --- 0.06032 0.06375 0.11493 0.13939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17161 0.18548 Eigenvalues --- 0.22149 0.25000 0.25000 0.29203 0.29739 Eigenvalues --- 0.34745 0.34814 0.34831 0.39567 0.40989 Eigenvalues --- 0.42274 0.47688 0.47688 0.55473 0.55512 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46434477D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.05551280 RMS(Int)= 0.00220806 Iteration 2 RMS(Cart)= 0.00250089 RMS(Int)= 0.00023216 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00023199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00810 0.00000 0.01379 0.01379 1.90352 R2 2.72146 0.00004 0.00000 0.00008 0.00008 2.72153 R3 1.88973 0.00897 0.00000 0.01528 0.01528 1.90500 R4 2.06090 0.00458 0.00000 0.01051 0.01051 2.07141 R5 2.89582 0.00168 0.00000 0.00454 0.00454 2.90037 R6 2.88487 -0.00507 0.00000 -0.01345 -0.01345 2.87142 R7 2.05951 0.00504 0.00000 0.01155 0.01155 2.07106 R8 2.05978 0.00551 0.00000 0.01262 0.01262 2.07239 R9 2.68575 -0.00122 0.00000 -0.00233 -0.00233 2.68343 R10 1.81380 0.01586 0.00000 0.02336 0.02336 1.83716 R11 2.37803 -0.05797 0.00000 -0.05990 -0.05990 2.31813 R12 2.70231 -0.05956 0.00000 -0.11709 -0.11709 2.58522 R13 1.81414 0.02433 0.00000 0.03587 0.03587 1.85001 A1 2.09440 0.00168 0.00000 0.00777 0.00767 2.10206 A2 2.09440 -0.00247 0.00000 -0.01145 -0.01155 2.08285 A3 2.09440 0.00079 0.00000 0.00368 0.00358 2.09797 A4 1.92349 -0.00055 0.00000 0.00608 0.00641 1.92990 A5 1.91404 0.00180 0.00000 0.01790 0.01789 1.93193 A6 1.94515 0.00553 0.00000 0.03380 0.03392 1.97907 A7 1.89622 0.00029 0.00000 -0.01087 -0.01144 1.88478 A8 1.85964 -0.00254 0.00000 -0.03179 -0.03219 1.82745 A9 1.92414 -0.00479 0.00000 -0.01752 -0.01820 1.90593 A10 1.88288 0.00456 0.00000 0.01203 0.01188 1.89475 A11 1.88294 0.00824 0.00000 0.03443 0.03458 1.91752 A12 1.96698 -0.02135 0.00000 -0.07463 -0.07438 1.89261 A13 1.91031 -0.00431 0.00000 -0.01304 -0.01353 1.89678 A14 1.90992 0.00725 0.00000 0.02253 0.02227 1.93219 A15 1.90998 0.00572 0.00000 0.01922 0.01974 1.92972 A16 1.91099 -0.00778 0.00000 -0.03599 -0.03599 1.87500 A17 2.09440 0.01520 0.00000 0.04729 0.04707 2.14147 A18 2.09440 -0.02407 0.00000 -0.07487 -0.07508 2.01932 A19 2.09440 0.00887 0.00000 0.02758 0.02738 2.12177 A20 1.91114 -0.01369 0.00000 -0.06334 -0.06334 1.84780 D1 -2.26101 -0.00154 0.00000 -0.03219 -0.03213 -2.29314 D2 -0.17430 -0.00039 0.00000 -0.03062 -0.03088 -0.20518 D3 1.96127 -0.00149 0.00000 -0.01773 -0.01754 1.94374 D4 0.88058 -0.00041 0.00000 -0.00570 -0.00563 0.87495 D5 2.96730 0.00073 0.00000 -0.00413 -0.00439 2.96291 D6 -1.18032 -0.00037 0.00000 0.00876 0.00896 -1.17137 D7 0.38651 0.00144 0.00000 0.03357 0.03348 0.41999 D8 2.44865 0.00324 0.00000 0.04319 0.04338 2.49203 D9 -1.72395 0.00263 0.00000 0.04393 0.04363 -1.68032 D10 2.48986 0.00204 0.00000 0.04509 0.04500 2.53486 D11 -1.73119 0.00384 0.00000 0.05472 0.05490 -1.67629 D12 0.37939 0.00323 0.00000 0.05546 0.05515 0.43455 D13 -1.76151 -0.00354 0.00000 -0.00930 -0.00918 -1.77070 D14 0.30062 -0.00173 0.00000 0.00033 0.00072 0.30134 D15 2.41121 -0.00235 0.00000 0.00107 0.00097 2.41218 D16 2.37410 -0.00026 0.00000 0.00002 0.00000 2.37410 D17 -0.76749 -0.00162 0.00000 -0.03747 -0.03760 -0.80510 D18 0.27519 -0.00117 0.00000 -0.00679 -0.00636 0.26882 D19 -2.86640 -0.00253 0.00000 -0.04428 -0.04397 -2.91037 D20 -1.77934 0.00248 0.00000 0.03364 0.03340 -1.74594 D21 1.36225 0.00112 0.00000 -0.00385 -0.00420 1.35805 D22 3.14130 -0.00140 0.00000 -0.01308 -0.01317 3.12812 D23 1.04635 0.00172 0.00000 0.00469 0.00491 1.05126 D24 -1.04682 -0.00092 0.00000 -0.00483 -0.00497 -1.05178 D25 2.75057 0.00548 0.00000 0.12791 0.12774 2.87831 D26 -0.39102 0.00412 0.00000 0.09042 0.09059 -0.30042 Item Value Threshold Converged? Maximum Force 0.059561 0.000450 NO RMS Force 0.013025 0.000300 NO Maximum Displacement 0.197586 0.001800 NO RMS Displacement 0.056539 0.001200 NO Predicted change in Energy=-1.316307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.561008 0.289225 -0.922675 2 1 0 1.394679 0.313269 -1.915854 3 6 0 0.472465 0.069411 -0.005692 4 1 0 0.491773 0.812096 0.800272 5 6 0 -0.876893 0.188014 -0.727355 6 1 0 -0.721924 -0.016991 -1.792758 7 1 0 -1.580365 -0.551451 -0.326120 8 8 0 -1.374122 1.504357 -0.536489 9 1 0 -2.221458 1.566936 -1.008975 10 6 0 0.543293 -1.272152 0.704264 11 8 0 0.330724 -1.398053 1.905831 12 8 0 0.816473 -2.350806 -0.091607 13 1 0 1.069482 -3.075027 0.516584 14 1 0 2.501579 0.397870 -0.576613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007298 0.000000 3 C 1.440174 2.135103 0.000000 4 H 2.094087 2.905410 1.096144 0.000000 5 C 2.447807 2.566760 1.534807 2.143915 0.000000 6 H 2.462233 2.145747 2.151194 2.980645 1.095959 7 H 3.306182 3.482223 2.168469 2.724294 1.096663 8 O 3.200105 3.314754 2.398062 2.397440 1.420009 9 H 3.993375 3.933263 3.241355 3.347354 1.946430 10 C 2.473979 3.178590 1.519488 2.087093 2.489688 11 O 3.515814 4.320405 2.414014 2.476480 3.302668 12 O 2.866142 3.280167 2.446052 3.302245 3.117254 13 H 3.692053 4.183666 3.242944 3.940044 3.997899 14 H 1.008085 1.739526 2.133340 2.471177 3.388339 6 7 8 9 10 6 H 0.000000 7 H 1.781459 0.000000 8 O 2.077997 2.076810 0.000000 9 H 2.317702 2.316216 0.972182 0.000000 10 C 3.067787 2.468000 3.595128 4.317343 0.000000 11 O 4.085947 3.057876 4.158775 4.878615 1.226703 12 O 3.272197 3.006244 4.456333 5.041754 1.368039 13 H 4.230103 3.755033 5.296312 5.891131 1.887447 14 H 3.470171 4.198360 4.030754 4.884745 2.874805 11 12 13 14 11 O 0.000000 12 O 2.265711 0.000000 13 H 2.299568 0.978982 0.000000 14 H 3.755061 3.260373 3.912415 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.304891 1.697829 -0.446894 2 1 0 0.807533 2.203124 0.264918 3 6 0 0.245497 0.259207 -0.416231 4 1 0 0.493281 -0.157612 -1.399286 5 6 0 1.245778 -0.303256 0.602939 6 1 0 1.451638 0.469250 1.352594 7 1 0 0.813135 -1.175665 1.107313 8 8 0 2.434041 -0.663754 -0.085898 9 1 0 3.060695 -1.005979 0.573893 10 6 0 -1.140583 -0.280888 -0.106516 11 8 0 -1.638397 -1.219371 -0.719893 12 8 0 -1.790634 0.317393 0.938005 13 1 0 -2.728421 0.047559 0.859584 14 1 0 -0.176333 2.210000 -1.169625 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9656255 1.7729981 1.5128610 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.7261771149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01806 SCF Done: E(RHF) = -396.855951283 A.U. after 13 cycles Convg = 0.5839D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.814968 (a.u.) = -396.855951 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.848045 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -25.72 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.62 Dispersion energy (kcal/mol) = -12.96 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.96 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.16 -0.091 -3.71 3.36 -2.58 2 C3 7.08 -0.053 -0.15 1.04 -0.65 3 C5 25.64 -0.100 -1.37 3.44 -2.26 4 O8 19.48 0.050 -6.48 2.58 -1.96 5 C10 2.15 -0.017 -0.11 0.52 -0.17 6 O11 19.61 0.267 -4.95 2.73 -1.94 7 O12 19.87 -0.101 -6.85 2.94 -2.10 Added spheres: 20.12 0.027 -2.10 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.855951283 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.43425976D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4621424182D-01 E2= -0.1592870783D+00 alpha-beta T2 = 0.2540807955D+00 E2= -0.8977778860D+00 beta-beta T2 = 0.4621424182D-01 E2= -0.1592870783D+00 ANorm= 0.1160391864D+01 E2 = -0.1216352043D+01 EUMP2 = -0.39807230332569D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005930423 0.005365072 0.004088333 2 1 0.001013767 -0.002347789 -0.001765627 3 6 0.007824308 -0.002413604 -0.009359658 4 1 -0.002676962 0.000068871 0.001881079 5 6 0.000785242 -0.002030777 0.002144532 6 1 -0.000627960 -0.002158158 -0.001025005 7 1 -0.001360231 0.000235253 0.000303721 8 8 0.004041537 0.002559095 0.002385376 9 1 -0.004209543 0.000956695 -0.002719249 10 6 -0.002734842 -0.021310902 0.009075773 11 8 0.004449111 0.002918985 -0.011441958 12 8 0.000099743 0.027440054 0.001816774 13 1 -0.002443124 -0.009178043 0.004923275 14 1 0.001769378 -0.000104750 -0.000307365 ------------------------------------------------------------------- Cartesian Forces: Max 0.027440054 RMS 0.006734613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018796572 RMS 0.003875252 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00336 0.00414 0.00640 0.01150 0.01162 Eigenvalues --- 0.01250 0.01411 0.04460 0.05290 0.05507 Eigenvalues --- 0.05982 0.06312 0.11082 0.13650 0.15967 Eigenvalues --- 0.16000 0.16000 0.16721 0.17311 0.18958 Eigenvalues --- 0.23124 0.23281 0.25445 0.29198 0.29987 Eigenvalues --- 0.34714 0.34817 0.34852 0.37381 0.39979 Eigenvalues --- 0.42662 0.47688 0.47782 0.54501 0.55518 Eigenvalues --- 0.800721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.20381869D-03. Quartic linear search produced a step of 0.37253. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.06656365 RMS(Int)= 0.00974281 Iteration 2 RMS(Cart)= 0.01010003 RMS(Int)= 0.00043059 Iteration 3 RMS(Cart)= 0.00025414 RMS(Int)= 0.00034433 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90352 0.00152 0.00514 -0.00028 0.00486 1.90838 R2 2.72153 -0.00320 0.00003 -0.00955 -0.00952 2.71202 R3 1.90500 0.00153 0.00569 -0.00069 0.00500 1.91001 R4 2.07141 0.00138 0.00392 0.00147 0.00538 2.07679 R5 2.90037 0.00063 0.00169 0.00113 0.00282 2.90318 R6 2.87142 0.00214 -0.00501 0.01261 0.00760 2.87901 R7 2.07106 0.00131 0.00430 0.00090 0.00520 2.07627 R8 2.07239 0.00082 0.00470 -0.00108 0.00363 2.07602 R9 2.68343 0.00329 -0.00087 0.00986 0.00899 2.69242 R10 1.83716 0.00504 0.00870 0.00396 0.01267 1.84983 R11 2.31813 -0.01227 -0.02231 -0.00128 -0.02360 2.29454 R12 2.58522 -0.01880 -0.04362 -0.01908 -0.06270 2.52252 R13 1.85001 0.00922 0.01336 0.00925 0.02261 1.87262 A1 2.10206 0.00056 0.00286 0.00070 0.00213 2.10420 A2 2.08285 -0.00113 -0.00430 -0.00472 -0.01046 2.07239 A3 2.09797 0.00053 0.00133 0.00198 0.00189 2.09986 A4 1.92990 0.00016 0.00239 0.00429 0.00663 1.93652 A5 1.93193 0.00027 0.00666 -0.00622 0.00051 1.93244 A6 1.97907 0.00175 0.01264 0.00510 0.01773 1.99680 A7 1.88478 -0.00106 -0.00426 -0.01813 -0.02261 1.86217 A8 1.82745 0.00028 -0.01199 0.01959 0.00714 1.83459 A9 1.90593 -0.00154 -0.00678 -0.00466 -0.01172 1.89421 A10 1.89475 0.00048 0.00442 -0.00229 0.00206 1.89681 A11 1.91752 0.00144 0.01288 -0.00006 0.01289 1.93042 A12 1.89261 -0.00201 -0.02771 0.01491 -0.01269 1.87992 A13 1.89678 -0.00090 -0.00504 -0.00412 -0.00936 1.88743 A14 1.93219 0.00054 0.00830 -0.00630 0.00188 1.93407 A15 1.92972 0.00048 0.00735 -0.00214 0.00545 1.93517 A16 1.87500 0.00096 -0.01341 0.01960 0.00620 1.88120 A17 2.14147 0.00320 0.01754 0.00027 0.01763 2.15910 A18 2.01932 -0.00963 -0.02797 -0.02060 -0.04874 1.97057 A19 2.12177 0.00642 0.01020 0.02165 0.03168 2.15345 A20 1.84780 0.00261 -0.02359 0.04114 0.01755 1.86535 D1 -2.29314 -0.00053 -0.01197 -0.05534 -0.06719 -2.36033 D2 -0.20518 -0.00157 -0.01150 -0.07923 -0.09081 -0.29598 D3 1.94374 -0.00211 -0.00653 -0.08635 -0.09277 1.85096 D4 0.87495 0.00109 -0.00210 0.03446 0.03238 0.90732 D5 2.96291 0.00004 -0.00163 0.01057 0.00876 2.97167 D6 -1.17137 -0.00050 0.00334 0.00345 0.00679 -1.16457 D7 0.41999 0.00143 0.01247 0.09262 0.10504 0.52503 D8 2.49203 0.00146 0.01616 0.08623 0.10246 2.59449 D9 -1.68032 0.00167 0.01625 0.09284 0.10896 -1.57136 D10 2.53486 0.00111 0.01676 0.08255 0.09922 2.63408 D11 -1.67629 0.00114 0.02045 0.07616 0.09664 -1.57965 D12 0.43455 0.00135 0.02055 0.08277 0.10314 0.53769 D13 -1.77070 0.00011 -0.00342 0.09376 0.09044 -1.68025 D14 0.30134 0.00014 0.00027 0.08737 0.08786 0.38920 D15 2.41218 0.00035 0.00036 0.09398 0.09436 2.50654 D16 2.37410 0.00018 0.00000 -0.02113 -0.02103 2.35307 D17 -0.80510 0.00000 -0.01401 0.01870 0.00469 -0.80041 D18 0.26882 -0.00117 -0.00237 -0.04214 -0.04440 0.22442 D19 -2.91037 -0.00135 -0.01638 -0.00231 -0.01868 -2.92905 D20 -1.74594 0.00061 0.01244 -0.02911 -0.01672 -1.76266 D21 1.35805 0.00043 -0.00157 0.01073 0.00900 1.36706 D22 3.12812 -0.00068 -0.00491 -0.01659 -0.02153 3.10659 D23 1.05126 -0.00034 0.00183 -0.01927 -0.01736 1.03390 D24 -1.05178 0.00012 -0.00185 -0.00854 -0.01045 -1.06223 D25 2.87831 0.00481 0.04759 0.18380 0.23124 3.10955 D26 -0.30042 0.00456 0.03375 0.22266 0.25655 -0.04387 Item Value Threshold Converged? Maximum Force 0.018797 0.000450 NO RMS Force 0.003875 0.000300 NO Maximum Displacement 0.260138 0.001800 NO RMS Displacement 0.072462 0.001200 NO Predicted change in Energy=-4.283701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.551747 0.337174 -0.906058 2 1 0 1.396091 0.293772 -1.902917 3 6 0 0.480870 0.072322 0.011928 4 1 0 0.463144 0.816518 0.820408 5 6 0 -0.878404 0.160131 -0.698622 6 1 0 -0.745441 -0.130751 -1.749753 7 1 0 -1.599253 -0.531110 -0.240970 8 8 0 -1.333063 1.506771 -0.599602 9 1 0 -2.183642 1.571244 -1.079785 10 6 0 0.573426 -1.276028 0.715111 11 8 0 0.389695 -1.429178 1.905535 12 8 0 0.864250 -2.277598 -0.118034 13 1 0 0.931822 -3.099027 0.432114 14 1 0 2.495471 0.462459 -0.566544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009871 0.000000 3 C 1.435138 2.133846 0.000000 4 H 2.096548 2.925774 1.098992 0.000000 5 C 2.445405 2.577113 1.536299 2.130269 0.000000 6 H 2.491555 2.188570 2.156060 2.993948 1.098712 7 H 3.335425 3.523433 2.180596 2.682556 1.098582 8 O 3.127938 3.258570 2.392063 2.391493 1.424766 9 H 3.937796 3.888955 3.246264 3.344521 1.959636 10 C 2.487513 3.161506 1.523509 2.098094 2.483747 11 O 3.517871 4.299499 2.418380 2.495205 3.303878 12 O 2.816144 3.174997 2.384532 3.258085 3.052286 13 H 3.739317 4.144756 3.230692 3.962566 3.895843 14 H 1.010733 1.738673 2.132007 2.485829 3.389967 6 7 8 9 10 6 H 0.000000 7 H 1.779243 0.000000 8 O 2.085576 2.086248 0.000000 9 H 2.326815 2.337737 0.978886 0.000000 10 C 3.021030 2.487876 3.620378 4.350866 0.000000 11 O 4.041729 3.061033 4.226512 4.953456 1.214216 12 O 3.140472 3.022281 4.402447 5.002819 1.334861 13 H 4.047767 3.667913 5.235220 5.814069 1.879325 14 H 3.500771 4.226102 3.968545 4.836003 2.891234 11 12 13 14 11 O 0.000000 12 O 2.244961 0.000000 13 H 2.292000 0.990947 0.000000 14 H 3.758158 3.220242 4.015781 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.355124 1.672292 -0.436355 2 1 0 0.815549 2.158306 0.319713 3 6 0 0.235739 0.242233 -0.419059 4 1 0 0.484016 -0.184794 -1.400787 5 6 0 1.216687 -0.372937 0.590655 6 1 0 1.376406 0.344049 1.407716 7 1 0 0.801507 -1.294669 1.020677 8 8 0 2.436528 -0.637705 -0.096254 9 1 0 3.073000 -0.999744 0.553398 10 6 0 -1.164997 -0.268847 -0.106302 11 8 0 -1.710268 -1.160900 -0.723748 12 8 0 -1.727415 0.357731 0.929525 13 1 0 -2.637656 -0.019695 1.034338 14 1 0 -0.114027 2.214799 -1.148511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0700168 1.7737807 1.5269321 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2303285405 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01840 SCF Done: E(RHF) = -396.861141218 A.U. after 13 cycles Convg = 0.3599D-08 -V/T = 2.0016 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.819108 (a.u.) = -396.861141 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.853393 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -26.38 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.99 Repulsion energy (kcal/mol) = 1.32 Total non electrostatic (kcal/mol) = 4.86 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.35 -0.084 -3.76 3.36 -2.57 2 C3 6.82 -0.049 -0.10 1.04 -0.66 3 C5 25.98 -0.098 -1.36 3.43 -2.29 4 O8 19.30 0.049 -6.73 2.58 -1.94 5 C10 2.14 -0.016 -0.08 0.52 -0.17 6 O11 19.64 0.270 -4.95 2.73 -1.95 7 O12 19.26 -0.120 -7.37 2.86 -2.09 Added spheres: 19.91 0.031 -2.03 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.861141218 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.48189638D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4603695411D-01 E2= -0.1592454306D+00 alpha-beta T2 = 0.2529920703D+00 E2= -0.8967784716D+00 beta-beta T2 = 0.4603695411D-01 E2= -0.1592454306D+00 ANorm= 0.1159769796D+01 E2 = -0.1215269333D+01 EUMP2 = -0.39807641055064D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002545672 0.008750381 0.001573511 2 1 0.001005042 -0.003866646 0.000522006 3 6 -0.000002399 0.000041180 -0.002186667 4 1 -0.000442856 -0.000878213 0.000612634 5 6 0.001620027 0.000142862 -0.000027449 6 1 -0.000465035 -0.001103268 0.000410723 7 1 0.000205790 0.001445459 0.001390853 8 8 -0.001151113 0.000405106 -0.001060992 9 1 0.000921043 -0.000172593 -0.000057197 10 6 0.002976146 0.001800007 -0.006414322 11 8 -0.002156885 -0.000264609 0.008787537 12 8 0.001246686 -0.002808005 -0.002251656 13 1 -0.000972394 -0.001855709 -0.000694381 14 1 -0.000238378 -0.001635952 -0.000604601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008787537 RMS 0.002569780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008970693 RMS 0.001712266 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 9.59D-01 RLast= 4.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00296 0.00414 0.00640 0.00964 0.01167 Eigenvalues --- 0.01409 0.01602 0.04429 0.05338 0.05611 Eigenvalues --- 0.05954 0.06244 0.11048 0.13627 0.15861 Eigenvalues --- 0.16000 0.16029 0.16601 0.17256 0.19048 Eigenvalues --- 0.23110 0.23976 0.25550 0.29251 0.29847 Eigenvalues --- 0.34740 0.34820 0.34873 0.39138 0.42149 Eigenvalues --- 0.43364 0.47688 0.47868 0.54254 0.55594 Eigenvalues --- 0.859631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26908432D-03. Quartic linear search produced a step of 0.25698. Iteration 1 RMS(Cart)= 0.10004734 RMS(Int)= 0.00718689 Iteration 2 RMS(Cart)= 0.00937808 RMS(Int)= 0.00227678 Iteration 3 RMS(Cart)= 0.00006491 RMS(Int)= 0.00227605 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00227605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90838 -0.00050 0.00125 -0.00032 0.00093 1.90931 R2 2.71202 -0.00167 -0.00245 -0.00500 -0.00744 2.70457 R3 1.91001 -0.00063 0.00129 -0.00054 0.00075 1.91076 R4 2.07679 -0.00014 0.00138 0.00025 0.00163 2.07843 R5 2.90318 -0.00130 0.00072 -0.00465 -0.00392 2.89926 R6 2.87901 0.00258 0.00195 0.00918 0.01113 2.89014 R7 2.07627 -0.00017 0.00134 0.00022 0.00155 2.07782 R8 2.07602 -0.00047 0.00093 -0.00075 0.00018 2.07620 R9 2.69242 0.00024 0.00231 0.00078 0.00309 2.69551 R10 1.84983 -0.00080 0.00326 -0.00004 0.00322 1.85305 R11 2.29454 0.00897 -0.00606 0.00877 0.00270 2.29724 R12 2.52252 0.00542 -0.01611 0.00693 -0.00919 2.51333 R13 1.87262 0.00108 0.00581 0.00472 0.01053 1.88315 A1 2.10420 -0.00034 0.00055 -0.00895 -0.01708 2.08712 A2 2.07239 -0.00025 -0.00269 -0.00964 -0.02161 2.05078 A3 2.09986 0.00026 0.00049 -0.00498 -0.01318 2.08668 A4 1.93652 -0.00038 0.00170 -0.00167 -0.00008 1.93644 A5 1.93244 0.00024 0.00013 0.00043 0.00061 1.93305 A6 1.99680 0.00071 0.00456 0.00699 0.01151 2.00831 A7 1.86217 -0.00001 -0.00581 -0.00377 -0.00957 1.85261 A8 1.83459 0.00049 0.00184 0.00548 0.00714 1.84173 A9 1.89421 -0.00110 -0.00301 -0.00811 -0.01112 1.88309 A10 1.89681 -0.00007 0.00053 0.00253 0.00306 1.89987 A11 1.93042 -0.00095 0.00331 -0.00513 -0.00182 1.92860 A12 1.87992 0.00159 -0.00326 0.00354 0.00028 1.88020 A13 1.88743 0.00043 -0.00240 0.00177 -0.00063 1.88679 A14 1.93407 -0.00060 0.00048 -0.00058 -0.00010 1.93397 A15 1.93517 -0.00042 0.00140 -0.00213 -0.00072 1.93445 A16 1.88120 -0.00038 0.00159 -0.00449 -0.00289 1.87831 A17 2.15910 -0.00127 0.00453 -0.00333 -0.00327 2.15582 A18 1.97057 0.00028 -0.01253 -0.00457 -0.02163 1.94894 A19 2.15345 0.00098 0.00814 0.00597 0.00945 2.16290 A20 1.86535 0.00257 0.00451 0.01464 0.01915 1.88450 D1 -2.36033 -0.00187 -0.01727 -0.15126 -0.16756 -2.52789 D2 -0.29598 -0.00197 -0.02333 -0.15673 -0.17912 -0.47510 D3 1.85096 -0.00271 -0.02384 -0.16194 -0.18482 1.66614 D4 0.90732 0.00121 0.00832 0.06891 0.07628 0.98361 D5 2.97167 0.00110 0.00225 0.06344 0.06472 3.03639 D6 -1.16457 0.00037 0.00174 0.05823 0.05902 -1.10556 D7 0.52503 0.00122 0.02699 0.13827 0.16526 0.69029 D8 2.59449 0.00114 0.02633 0.13896 0.16529 2.75977 D9 -1.57136 0.00106 0.02800 0.13550 0.16349 -1.40787 D10 2.63408 0.00088 0.02550 0.13416 0.15963 2.79370 D11 -1.57965 0.00080 0.02483 0.13485 0.15965 -1.42000 D12 0.53769 0.00073 0.02650 0.13139 0.15785 0.69554 D13 -1.68025 0.00093 0.02324 0.13486 0.15814 -1.52211 D14 0.38920 0.00085 0.02258 0.13555 0.15817 0.54737 D15 2.50654 0.00077 0.02425 0.13209 0.15637 2.66291 D16 2.35307 0.00069 -0.00541 0.07374 0.06803 2.42110 D17 -0.80041 -0.00074 0.00121 -0.10381 -0.10217 -0.90257 D18 0.22442 0.00040 -0.01141 0.06776 0.05592 0.28034 D19 -2.92905 -0.00103 -0.00480 -0.10979 -0.11429 -3.04333 D20 -1.76266 0.00067 -0.00430 0.07300 0.06834 -1.69432 D21 1.36706 -0.00076 0.00231 -0.10455 -0.10186 1.26519 D22 3.10659 0.00005 -0.00553 -0.01299 -0.01852 3.08807 D23 1.03390 -0.00049 -0.00446 -0.01789 -0.02235 1.01155 D24 -1.06223 -0.00036 -0.00268 -0.01832 -0.02101 -1.08324 D25 3.10955 0.00196 0.05942 0.16157 0.22133 -2.95230 D26 -0.04387 0.00052 0.06593 -0.01539 0.05021 0.00634 Item Value Threshold Converged? Maximum Force 0.008971 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.320123 0.001800 NO RMS Displacement 0.103080 0.001200 NO Predicted change in Energy=-2.529116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.540817 0.437248 -0.884456 2 1 0 1.410722 0.257093 -1.870081 3 6 0 0.501374 0.098055 0.039035 4 1 0 0.450781 0.828433 0.859809 5 6 0 -0.869673 0.133316 -0.648589 6 1 0 -0.771041 -0.287399 -1.659650 7 1 0 -1.594344 -0.478135 -0.093543 8 8 0 -1.292303 1.494494 -0.705165 9 1 0 -2.145019 1.520674 -1.188637 10 6 0 0.653727 -1.265988 0.713746 11 8 0 0.422095 -1.462295 1.890863 12 8 0 0.847959 -2.235067 -0.176231 13 1 0 0.762420 -3.108232 0.296330 14 1 0 2.489199 0.544502 -0.550619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010365 0.000000 3 C 1.431199 2.120597 0.000000 4 H 2.093721 2.949613 1.099856 0.000000 5 C 2.440998 2.589897 1.534223 2.121803 0.000000 6 H 2.543761 2.258504 2.157114 3.014233 1.099534 7 H 3.360462 3.567502 2.177523 2.607400 1.098679 8 O 3.029271 3.192888 2.391893 2.435390 1.426401 9 H 3.853794 3.834619 3.245678 3.378389 1.960337 10 C 2.498437 3.093376 1.529398 2.109294 2.476844 11 O 3.544319 4.251868 2.422859 2.512237 3.265495 12 O 2.850070 3.065402 2.368526 3.258245 2.963548 13 H 3.817144 4.054509 3.227169 3.988980 3.750232 14 H 1.011128 1.728206 2.120957 2.495010 3.385365 6 7 8 9 10 6 H 0.000000 7 H 1.779579 0.000000 8 O 2.087558 2.087241 0.000000 9 H 2.319224 2.344720 0.980589 0.000000 10 C 2.936087 2.515204 3.663414 4.383780 0.000000 11 O 3.925570 2.995407 4.291984 4.997150 1.215646 12 O 2.935149 3.009733 4.332449 4.908001 1.329999 13 H 3.759582 3.552992 5.139063 5.664372 1.892066 14 H 3.542763 4.234387 3.902067 4.778699 2.871489 11 12 13 14 11 O 0.000000 12 O 2.247535 0.000000 13 H 2.316779 0.996518 0.000000 14 H 3.776373 3.249591 4.128142 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.459396 1.659284 -0.394549 2 1 0 0.810781 2.079402 0.454490 3 6 0 0.231378 0.247172 -0.442258 4 1 0 0.463405 -0.155182 -1.439232 5 6 0 1.154773 -0.486148 0.539283 6 1 0 1.229785 0.103240 1.464469 7 1 0 0.740439 -1.471154 0.794600 8 8 0 2.431851 -0.618502 -0.082147 9 1 0 3.034231 -1.042838 0.564871 10 6 0 -1.205487 -0.187443 -0.149705 11 8 0 -1.781763 -1.060956 -0.768315 12 8 0 -1.656354 0.339235 0.985296 13 1 0 -2.515265 -0.111532 1.213612 14 1 0 -0.013003 2.263366 -1.053567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1208327 1.7674692 1.5487604 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8937214867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01849 SCF Done: E(RHF) = -396.862396875 A.U. after 13 cycles Convg = 0.9644D-08 -V/T = 2.0016 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.819218 (a.u.) = -396.862397 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.854693 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.09 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.49 Dispersion energy (kcal/mol) = -12.98 Repulsion energy (kcal/mol) = 1.33 Total non electrostatic (kcal/mol) = 4.83 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.13 -0.081 -4.03 3.37 -2.55 2 C3 6.81 -0.049 -0.11 1.05 -0.69 3 C5 24.92 -0.091 -1.26 3.39 -2.28 4 O8 18.88 0.046 -6.83 2.58 -1.91 5 C10 2.48 -0.019 -0.11 0.55 -0.22 6 O11 19.51 0.270 -4.86 2.73 -1.93 7 O12 18.94 -0.130 -7.82 2.82 -2.07 Added spheres: 21.13 0.036 -2.07 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.862396875 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.44868552D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4609858391D-01 E2= -0.1593375901D+00 alpha-beta T2 = 0.2533158905D+00 E2= -0.8972341906D+00 beta-beta T2 = 0.4609858391D-01 E2= -0.1593375901D+00 ANorm= 0.1159962525D+01 E2 = -0.1215909371D+01 EUMP2 = -0.39807830624543D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001719804 0.015717329 -0.001989561 2 1 0.001430064 -0.006203559 0.000611412 3 6 0.003741510 -0.002067035 0.004575481 4 1 0.001580147 -0.000766256 0.000039004 5 6 0.001166777 -0.000338395 -0.001626837 6 1 0.000041072 -0.000421067 0.000827862 7 1 0.000996689 0.001277048 0.001475739 8 8 -0.001771669 -0.000879545 -0.001176978 9 1 0.002076032 -0.000384636 0.000886791 10 6 -0.021106011 0.005875202 -0.007177128 11 8 0.005503602 -0.000636325 0.008005287 12 8 0.005620850 -0.009569030 -0.003614079 13 1 0.001975913 0.002339511 -0.000809560 14 1 0.000464828 -0.003943240 -0.000027432 ------------------------------------------------------------------- Cartesian Forces: Max 0.021106011 RMS 0.005223047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009360963 RMS 0.002563999 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.50D-01 RLast= 6.64D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00112 0.00414 0.00675 0.01199 0.01411 Eigenvalues --- 0.01608 0.04354 0.05246 0.05576 0.05655 Eigenvalues --- 0.05946 0.06433 0.11106 0.13625 0.15848 Eigenvalues --- 0.16001 0.16065 0.16541 0.17453 0.19179 Eigenvalues --- 0.23072 0.24591 0.25328 0.29203 0.30110 Eigenvalues --- 0.34744 0.34823 0.34869 0.39873 0.41736 Eigenvalues --- 0.42675 0.47690 0.47856 0.54561 0.55539 Eigenvalues --- 0.820931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58660132D-03. Quartic linear search produced a step of -0.01908. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.07273512 RMS(Int)= 0.00744421 Iteration 2 RMS(Cart)= 0.00715725 RMS(Int)= 0.00339499 Iteration 3 RMS(Cart)= 0.00009672 RMS(Int)= 0.00339343 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00339343 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00339343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90931 0.00033 -0.00002 0.00092 0.00090 1.91021 R2 2.70457 0.00236 0.00014 -0.00540 -0.00525 2.69932 R3 1.91076 0.00001 -0.00001 0.00045 0.00044 1.91119 R4 2.07843 -0.00056 -0.00003 0.00077 0.00074 2.07917 R5 2.89926 -0.00247 0.00007 -0.00851 -0.00843 2.89083 R6 2.89014 -0.00060 -0.00021 0.01144 0.01123 2.90137 R7 2.07782 -0.00061 -0.00003 0.00069 0.00066 2.07848 R8 2.07620 -0.00062 0.00000 -0.00072 -0.00072 2.07548 R9 2.69551 -0.00126 -0.00006 0.00095 0.00089 2.69640 R10 1.85305 -0.00227 -0.00006 0.00080 0.00073 1.85378 R11 2.29724 0.00680 -0.00005 0.00958 0.00953 2.30677 R12 2.51333 0.00936 0.00018 0.00543 0.00561 2.51894 R13 1.88315 -0.00260 -0.00020 0.00834 0.00814 1.89128 A1 2.08712 -0.00169 0.00033 -0.03617 -0.04899 2.03812 A2 2.05078 0.00052 0.00041 -0.03611 -0.05230 1.99847 A3 2.08668 -0.00078 0.00025 -0.02933 -0.04220 2.04448 A4 1.93644 -0.00122 0.00000 -0.00336 -0.00344 1.93300 A5 1.93305 0.00031 -0.00001 0.00079 0.00084 1.93389 A6 2.00831 0.00187 -0.00022 0.01520 0.01494 2.02325 A7 1.85261 0.00134 0.00018 -0.00371 -0.00350 1.84910 A8 1.84173 0.00057 -0.00014 0.00830 0.00808 1.84981 A9 1.88309 -0.00291 0.00021 -0.01867 -0.01843 1.86466 A10 1.89987 -0.00014 -0.00006 0.00423 0.00417 1.90404 A11 1.92860 -0.00172 0.00003 -0.00842 -0.00839 1.92022 A12 1.88020 0.00125 -0.00001 0.00180 0.00179 1.88198 A13 1.88679 0.00084 0.00001 0.00306 0.00308 1.88987 A14 1.93397 -0.00020 0.00000 0.00124 0.00123 1.93520 A15 1.93445 -0.00006 0.00001 -0.00192 -0.00192 1.93253 A16 1.87831 -0.00060 0.00006 -0.00771 -0.00766 1.87065 A17 2.15582 0.00011 0.00006 0.00447 0.00341 2.15924 A18 1.94894 0.00307 0.00041 -0.00533 -0.00602 1.94292 A19 2.16290 -0.00182 -0.00018 0.01521 0.01394 2.17685 A20 1.88450 -0.00012 -0.00037 0.01777 0.01740 1.90190 D1 -2.52789 -0.00352 0.00320 -0.21393 -0.20773 -2.73562 D2 -0.47510 -0.00243 0.00342 -0.22014 -0.21370 -0.68880 D3 1.66614 -0.00466 0.00353 -0.23303 -0.22647 1.43967 D4 0.98361 0.00225 -0.00146 0.10184 0.09735 1.08096 D5 3.03639 0.00334 -0.00123 0.09563 0.09138 3.12778 D6 -1.10556 0.00111 -0.00113 0.08274 0.07861 -1.02695 D7 0.69029 0.00106 -0.00315 0.13372 0.13059 0.82088 D8 2.75977 0.00098 -0.00315 0.13504 0.13190 2.89168 D9 -1.40787 0.00065 -0.00312 0.12878 0.12567 -1.28220 D10 2.79370 0.00057 -0.00305 0.12784 0.12478 2.91848 D11 -1.42000 0.00049 -0.00305 0.12917 0.12609 -1.29390 D12 0.69554 0.00017 -0.00301 0.12290 0.11986 0.81540 D13 -1.52211 0.00054 -0.00302 0.12720 0.12420 -1.39792 D14 0.54737 0.00046 -0.00302 0.12853 0.12551 0.67288 D15 2.66291 0.00014 -0.00298 0.12226 0.11928 2.78219 D16 2.42110 -0.00351 -0.00130 -0.04729 -0.04846 2.37264 D17 -0.90257 0.00423 0.00195 0.03754 0.03951 -0.86307 D18 0.28034 -0.00355 -0.00107 -0.05869 -0.05977 0.22057 D19 -3.04333 0.00419 0.00218 0.02614 0.02820 -3.01514 D20 -1.69432 -0.00406 -0.00130 -0.05015 -0.05141 -1.74573 D21 1.26519 0.00368 0.00194 0.03468 0.03655 1.30175 D22 3.08807 0.00049 0.00035 -0.01543 -0.01508 3.07299 D23 1.01155 0.00001 0.00043 -0.02239 -0.02196 0.98959 D24 -1.08324 -0.00086 0.00040 -0.02578 -0.02538 -1.10861 D25 -2.95230 -0.00560 -0.00422 0.04429 0.03980 -2.91250 D26 0.00634 0.00241 -0.00096 0.12819 0.12750 0.13384 Item Value Threshold Converged? Maximum Force 0.009361 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.200056 0.001800 NO RMS Displacement 0.075607 0.001200 NO Predicted change in Energy=-3.574915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.512097 0.501881 -0.867418 2 1 0 1.423771 0.157659 -1.813732 3 6 0 0.490553 0.118904 0.054621 4 1 0 0.431093 0.833169 0.889389 5 6 0 -0.883792 0.141821 -0.616805 6 1 0 -0.818996 -0.372778 -1.586718 7 1 0 -1.615746 -0.389040 0.006640 8 8 0 -1.262956 1.506509 -0.789520 9 1 0 -2.114226 1.511264 -1.276998 10 6 0 0.649649 -1.267467 0.694877 11 8 0 0.472696 -1.489895 1.882016 12 8 0 0.888261 -2.201817 -0.225371 13 1 0 0.773356 -3.104882 0.190465 14 1 0 2.460954 0.531371 -0.518636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010842 0.000000 3 C 1.428419 2.088813 0.000000 4 H 2.089184 2.957801 1.100248 0.000000 5 C 2.435720 2.599563 1.529759 2.115539 0.000000 6 H 2.591605 2.315793 2.156540 3.024589 1.099883 7 H 3.367658 3.584871 2.167212 2.542162 1.098296 8 O 2.952333 3.175989 2.390150 2.478291 1.426874 9 H 3.786400 3.825931 3.239869 3.410527 1.955811 10 C 2.513001 2.987201 1.535338 2.120913 2.461309 11 O 3.550622 4.156625 2.434733 2.526592 3.278210 12 O 2.848049 2.894268 2.371142 3.265399 2.964124 13 H 3.830613 3.883815 3.239017 4.014210 3.733484 14 H 1.011359 1.700789 2.093139 2.488765 3.368784 6 7 8 9 10 6 H 0.000000 7 H 1.781535 0.000000 8 O 2.089102 2.086010 0.000000 9 H 2.307198 2.346777 0.980978 0.000000 10 C 2.857108 2.525335 3.681907 4.387327 0.000000 11 O 3.866334 3.015047 4.373560 5.067395 1.220690 12 O 2.848399 3.100007 4.324082 4.889562 1.332968 13 H 3.627445 3.621795 5.135355 5.639182 1.909406 14 H 3.566000 4.212191 3.858987 4.739997 2.826527 11 12 13 14 11 O 0.000000 12 O 2.262875 0.000000 13 H 2.357949 1.000824 0.000000 14 H 3.715079 3.166967 4.071012 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.502847 1.623570 -0.414156 2 1 0 0.693906 2.021907 0.495033 3 6 0 0.232595 0.221654 -0.458602 4 1 0 0.445131 -0.184841 -1.458671 5 6 0 1.144369 -0.538304 0.506434 6 1 0 1.146303 -0.024969 1.479175 7 1 0 0.766428 -1.558610 0.656067 8 8 0 2.454541 -0.562856 -0.058205 9 1 0 3.043869 -0.995586 0.595825 10 6 0 -1.208224 -0.194900 -0.130294 11 8 0 -1.836109 -1.024087 -0.769272 12 8 0 -1.632448 0.374992 0.997563 13 1 0 -2.475982 -0.075672 1.292522 14 1 0 -0.039896 2.217691 -1.026770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2197550 1.7431749 1.5473416 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8815276251 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01832 SCF Done: E(RHF) = -396.866026670 A.U. after 13 cycles Convg = 0.7319D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.821410 (a.u.) = -396.866027 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.858305 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -28.00 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.48 Dispersion energy (kcal/mol) = -12.97 Repulsion energy (kcal/mol) = 1.33 Total non electrostatic (kcal/mol) = 4.85 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.94 -0.067 -4.41 3.36 -2.51 2 C3 6.86 -0.051 -0.14 1.06 -0.71 3 C5 25.12 -0.092 -1.28 3.40 -2.31 4 O8 18.59 0.046 -6.85 2.56 -1.88 5 C10 2.34 -0.018 -0.11 0.54 -0.19 6 O11 19.63 0.272 -4.80 2.75 -1.95 7 O12 18.96 -0.136 -8.22 2.83 -2.10 Added spheres: 21.28 0.027 -2.19 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.866026670 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.53198644D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4620829126D-01 E2= -0.1594276616D+00 alpha-beta T2 = 0.2538281247D+00 E2= -0.8978839603D+00 beta-beta T2 = 0.4620829126D-01 E2= -0.1594276616D+00 ANorm= 0.1160277858D+01 E2 = -0.1216739284D+01 EUMP2 = -0.39808276595379D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000205500 0.018441279 -0.004727056 2 1 0.001578180 -0.007355223 -0.000487711 3 6 -0.003536224 -0.006872824 0.008878706 4 1 0.003081493 -0.001467220 -0.000152346 5 6 0.000402709 0.001076751 -0.002561006 6 1 0.000156795 0.000127890 0.000746467 7 1 0.000746210 0.000636566 0.001079981 8 8 -0.003218605 -0.001678043 -0.001709870 9 1 0.002271509 0.000282815 0.001333396 10 6 -0.009327672 0.007626198 0.001022445 11 8 0.002447181 -0.001240279 -0.002881896 12 8 -0.000393024 -0.010175463 -0.001724232 13 1 0.003605361 0.005615279 -0.000093583 14 1 0.002391587 -0.005017725 0.001276707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018441279 RMS 0.004753541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006857778 RMS 0.002433765 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.25D+00 RLast= 5.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00160 0.00416 0.00478 0.01229 0.01414 Eigenvalues --- 0.01715 0.04210 0.04678 0.05334 0.05856 Eigenvalues --- 0.05957 0.06767 0.11055 0.13603 0.15881 Eigenvalues --- 0.16001 0.16260 0.17055 0.17361 0.19412 Eigenvalues --- 0.23382 0.24279 0.25486 0.29496 0.30263 Eigenvalues --- 0.34754 0.34821 0.34856 0.38423 0.42358 Eigenvalues --- 0.43150 0.47688 0.49153 0.55027 0.55629 Eigenvalues --- 0.907201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.30089077D-03. Quartic linear search produced a step of 0.90292. Iteration 1 RMS(Cart)= 0.08394623 RMS(Int)= 0.04888916 Iteration 2 RMS(Cart)= 0.04516858 RMS(Int)= 0.02021911 Iteration 3 RMS(Cart)= 0.00552014 RMS(Int)= 0.01960172 Iteration 4 RMS(Cart)= 0.00044933 RMS(Int)= 0.01959994 Iteration 5 RMS(Cart)= 0.00005586 RMS(Int)= 0.01959991 Iteration 6 RMS(Cart)= 0.00000713 RMS(Int)= 0.01959991 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.01959991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91021 0.00282 0.00081 0.00746 0.00827 1.91849 R2 2.69932 0.00686 -0.00474 0.01717 0.01243 2.71175 R3 1.91119 0.00255 0.00039 0.00638 0.00678 1.91797 R4 2.07917 -0.00124 0.00067 -0.00445 -0.00379 2.07538 R5 2.89083 0.00014 -0.00762 -0.00392 -0.01154 2.87929 R6 2.90137 -0.00355 0.01014 -0.00529 0.00484 2.90621 R7 2.07848 -0.00071 0.00060 -0.00251 -0.00192 2.07656 R8 2.07548 -0.00020 -0.00065 -0.00174 -0.00239 2.07309 R9 2.69640 -0.00101 0.00081 -0.00144 -0.00063 2.69577 R10 1.85378 -0.00265 0.00066 -0.00647 -0.00581 1.84797 R11 2.30677 -0.00293 0.00861 0.00558 0.01418 2.32096 R12 2.51894 0.00503 0.00506 0.02316 0.02822 2.54716 R13 1.89128 -0.00551 0.00735 -0.00807 -0.00072 1.89056 A1 2.03812 -0.00313 -0.04424 -0.08667 -0.17458 1.86354 A2 1.99847 0.00092 -0.04723 -0.06402 -0.22275 1.77572 A3 2.04448 -0.00277 -0.03810 -0.07999 -0.16015 1.88433 A4 1.93300 -0.00096 -0.00311 -0.01459 -0.01785 1.91516 A5 1.93389 0.00042 0.00076 0.00493 0.00580 1.93969 A6 2.02325 -0.00007 0.01349 0.00126 0.01470 2.03795 A7 1.84910 0.00152 -0.00316 0.02293 0.01985 1.86896 A8 1.84981 -0.00004 0.00729 -0.00087 0.00651 1.85632 A9 1.86466 -0.00073 -0.01664 -0.01157 -0.02811 1.83655 A10 1.90404 -0.00048 0.00376 0.00071 0.00434 1.90838 A11 1.92022 -0.00181 -0.00757 -0.02119 -0.02871 1.89151 A12 1.88198 0.00255 0.00161 0.01983 0.02140 1.90338 A13 1.88987 0.00084 0.00278 0.00693 0.00971 1.89959 A14 1.93520 -0.00060 0.00111 -0.00062 0.00030 1.93550 A15 1.93253 -0.00053 -0.00173 -0.00603 -0.00764 1.92490 A16 1.87065 0.00059 -0.00691 0.00209 -0.00483 1.86582 A17 2.15924 0.00075 0.00308 0.00333 0.00002 2.15926 A18 1.94292 0.00399 -0.00543 0.01771 0.00590 1.94882 A19 2.17685 -0.00442 0.01259 -0.01169 -0.00550 2.17135 A20 1.90190 -0.00286 0.01571 -0.00655 0.00916 1.91107 D1 -2.73562 -0.00478 -0.18756 -0.22050 -0.37532 -3.11094 D2 -0.68880 -0.00323 -0.19295 -0.19814 -0.35837 -1.04717 D3 1.43967 -0.00392 -0.20449 -0.20872 -0.38043 1.05923 D4 1.08096 0.00208 0.08790 0.13839 0.19355 1.27450 D5 3.12778 0.00363 0.08251 0.16075 0.21049 -2.94491 D6 -1.02695 0.00294 0.07098 0.15017 0.18844 -0.83851 D7 0.82088 0.00038 0.11791 -0.06328 0.05468 0.87556 D8 2.89168 0.00004 0.11910 -0.06699 0.05215 2.94383 D9 -1.28220 -0.00012 0.11347 -0.07466 0.03874 -1.24346 D10 2.91848 0.00039 0.11266 -0.06422 0.04854 2.96702 D11 -1.29390 0.00004 0.11385 -0.06793 0.04601 -1.24790 D12 0.81540 -0.00012 0.10823 -0.07561 0.03259 0.84800 D13 -1.39792 0.00071 0.11214 -0.06000 0.05213 -1.34578 D14 0.67288 0.00036 0.11333 -0.06371 0.04960 0.72248 D15 2.78219 0.00020 0.10770 -0.07138 0.03619 2.81838 D16 2.37264 -0.00194 -0.04375 -0.03679 -0.08030 2.29233 D17 -0.86307 0.00152 0.03567 0.06763 0.10330 -0.75977 D18 0.22057 -0.00062 -0.05396 -0.01808 -0.07200 0.14858 D19 -3.01514 0.00284 0.02546 0.08634 0.11161 -2.90352 D20 -1.74573 -0.00201 -0.04642 -0.03860 -0.08495 -1.83068 D21 1.30175 0.00145 0.03301 0.06582 0.09866 1.40040 D22 3.07299 0.00053 -0.01362 0.00941 -0.00417 3.06882 D23 0.98959 -0.00010 -0.01983 -0.00335 -0.02322 0.96637 D24 -1.10861 -0.00041 -0.02291 -0.00767 -0.03057 -1.13918 D25 -2.91250 -0.00496 0.03594 -0.19309 -0.15696 -3.06946 D26 0.13384 -0.00112 0.11512 -0.08642 0.02852 0.16236 Item Value Threshold Converged? Maximum Force 0.006858 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.459410 0.001800 NO RMS Displacement 0.111955 0.001200 NO Predicted change in Energy=-6.139689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.489819 0.568414 -0.877312 2 1 0 1.462738 -0.085450 -1.653455 3 6 0 0.467495 0.160738 0.043484 4 1 0 0.433156 0.857547 0.891670 5 6 0 -0.906721 0.187900 -0.614017 6 1 0 -0.864380 -0.355191 -1.568360 7 1 0 -1.618022 -0.318237 0.050328 8 8 0 -1.298976 1.544283 -0.817435 9 1 0 -2.149628 1.525045 -1.299431 10 6 0 0.599440 -1.248274 0.645495 11 8 0 0.499785 -1.488900 1.845759 12 8 0 0.945462 -2.157488 -0.287476 13 1 0 0.956430 -3.069695 0.123188 14 1 0 2.390116 0.356008 -0.459624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015219 0.000000 3 C 1.434995 1.982603 0.000000 4 H 2.080728 2.902920 1.098245 0.000000 5 C 2.440803 2.601824 1.523652 2.123862 0.000000 6 H 2.621611 2.344244 2.153628 3.034152 1.098868 7 H 3.362342 3.528194 2.139824 2.509514 1.097032 8 O 2.955213 3.313914 2.403290 2.528424 1.426541 9 H 3.786674 3.970922 3.242544 3.452137 1.950018 10 C 2.532207 2.717097 1.537902 2.126673 2.432588 11 O 3.553565 3.891202 2.443470 2.533879 3.292479 12 O 2.841615 2.535116 2.390012 3.277695 3.006336 13 H 3.810688 3.509776 3.268196 4.035791 3.824490 14 H 1.014945 1.574848 1.996927 2.430479 3.304729 6 7 8 9 10 6 H 0.000000 7 H 1.785915 0.000000 8 O 2.088244 2.079372 0.000000 9 H 2.293354 2.345665 0.977905 0.000000 10 C 2.800272 2.477162 3.680017 4.362501 0.000000 11 O 3.847396 3.013160 4.419089 5.098576 1.228196 12 O 2.857354 3.173076 4.361361 4.915759 1.347901 13 H 3.680383 3.768771 5.221152 5.725651 1.928165 14 H 3.510961 4.096319 3.892226 4.762478 2.646041 11 12 13 14 11 O 0.000000 12 O 2.279546 0.000000 13 H 2.382160 1.000443 0.000000 14 H 3.505971 2.904191 3.759065 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481507 1.613891 -0.480414 2 1 0 0.313184 1.944553 0.464573 3 6 0 0.241747 0.199087 -0.472957 4 1 0 0.441194 -0.216018 -1.469978 5 6 0 1.172945 -0.510829 0.501929 6 1 0 1.134855 -0.004022 1.476201 7 1 0 0.822444 -1.542978 0.625609 8 8 0 2.497889 -0.498354 -0.026642 9 1 0 3.078016 -0.899616 0.650662 10 6 0 -1.173993 -0.261434 -0.087283 11 8 0 -1.825604 -1.076932 -0.734454 12 8 0 -1.646286 0.419453 0.975811 13 1 0 -2.537549 0.049685 1.240022 14 1 0 -0.274880 2.056874 -0.992037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2729413 1.7275821 1.5339413 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6438698862 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01778 SCF Done: E(RHF) = -396.865493512 A.U. after 13 cycles Convg = 0.7876D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.819665 (a.u.) = -396.865494 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.857617 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -28.76 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.88 Repulsion energy (kcal/mol) = 1.29 Total non electrostatic (kcal/mol) = 4.94 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.92 -0.015 -4.86 3.36 -2.41 2 C3 7.47 -0.060 -0.23 1.07 -0.71 3 C5 26.03 -0.097 -1.33 3.39 -2.31 4 O8 18.60 0.047 -6.84 2.56 -1.86 5 C10 2.27 -0.019 -0.20 0.52 -0.16 6 O11 19.79 0.269 -4.37 2.76 -1.97 7 O12 19.65 -0.139 -8.42 2.86 -2.16 Added spheres: 19.53 -0.005 -2.50 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.865493512 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.56108375D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4645334860D-01 E2= -0.1596734622D+00 alpha-beta T2 = 0.2553965646D+00 E2= -0.8999975793D+00 beta-beta T2 = 0.4645334860D-01 E2= -0.1596734622D+00 ANorm= 0.1161164614D+01 E2 = -0.1219344504D+01 EUMP2 = -0.39808483801573D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008158195 -0.005023892 -0.006390002 2 1 -0.001695012 -0.000823140 -0.010723826 3 6 -0.020452441 -0.005709055 0.013060075 4 1 0.001119207 -0.002238932 0.001043248 5 6 -0.002843019 0.003522159 -0.000691297 6 1 0.000174901 -0.000350173 0.000283025 7 1 -0.001745243 -0.000526757 -0.000324462 8 8 0.000074991 -0.001569360 -0.000809261 9 1 0.000155464 0.000794423 0.000137083 10 6 0.020119761 0.001880558 0.012100152 11 8 -0.005102147 -0.000094742 -0.017723357 12 8 -0.008144777 -0.000816700 0.004165000 13 1 0.000966654 0.005920254 0.000537911 14 1 0.009213466 0.005035358 0.005335709 ------------------------------------------------------------------- Cartesian Forces: Max 0.020452441 RMS 0.007007938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018492169 RMS 0.004650807 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 3.37D-01 RLast= 8.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00301 0.00417 0.01034 0.01407 0.01687 Eigenvalues --- 0.02841 0.04352 0.04984 0.05271 0.05918 Eigenvalues --- 0.06032 0.06758 0.11142 0.13706 0.15609 Eigenvalues --- 0.16010 0.16201 0.16964 0.17228 0.19761 Eigenvalues --- 0.23427 0.24007 0.25494 0.29535 0.30093 Eigenvalues --- 0.34743 0.34819 0.34859 0.38224 0.42458 Eigenvalues --- 0.43780 0.47688 0.49880 0.54713 0.55637 Eigenvalues --- 0.911631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46914152D-03. Quartic linear search produced a step of -0.33989. Iteration 1 RMS(Cart)= 0.06027080 RMS(Int)= 0.00439656 Iteration 2 RMS(Cart)= 0.00281096 RMS(Int)= 0.00343606 Iteration 3 RMS(Cart)= 0.00001288 RMS(Int)= 0.00343605 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00343605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91849 0.00879 -0.00281 0.01228 0.00947 1.92795 R2 2.71175 0.01849 -0.00422 0.03185 0.02763 2.73937 R3 1.91797 0.00933 -0.00230 0.01263 0.01033 1.92830 R4 2.07538 -0.00065 0.00129 -0.00197 -0.00068 2.07470 R5 2.87929 0.00435 0.00392 0.00601 0.00993 2.88922 R6 2.90621 -0.00597 -0.00165 -0.01203 -0.01368 2.89254 R7 2.07656 -0.00008 0.00065 -0.00093 -0.00028 2.07628 R8 2.07309 0.00117 0.00081 0.00111 0.00192 2.07501 R9 2.69577 -0.00065 0.00021 -0.00103 -0.00082 2.69495 R10 1.84797 -0.00025 0.00197 -0.00193 0.00004 1.84801 R11 2.32096 -0.01689 -0.00482 -0.00939 -0.01421 2.30674 R12 2.54716 -0.00853 -0.00959 -0.00435 -0.01394 2.53322 R13 1.89056 -0.00516 0.00024 -0.00731 -0.00707 1.88350 A1 1.86354 0.00651 0.05934 0.00606 0.07520 1.93875 A2 1.77572 0.00178 0.07571 -0.01979 0.07471 1.85043 A3 1.88433 0.00408 0.05443 -0.00029 0.06385 1.94818 A4 1.91516 0.00154 0.00607 -0.00188 0.00411 1.91927 A5 1.93969 -0.00059 -0.00197 0.00101 -0.00088 1.93881 A6 2.03795 -0.00429 -0.00500 -0.01375 -0.01879 2.01916 A7 1.86896 -0.00061 -0.00675 0.00947 0.00271 1.87167 A8 1.85632 -0.00110 -0.00221 -0.00471 -0.00710 1.84922 A9 1.83655 0.00531 0.00956 0.01192 0.02147 1.85802 A10 1.90838 -0.00052 -0.00148 -0.00382 -0.00527 1.90312 A11 1.89151 0.00189 0.00976 0.00276 0.01250 1.90401 A12 1.90338 -0.00098 -0.00727 0.00292 -0.00436 1.89901 A13 1.89959 -0.00059 -0.00330 -0.00007 -0.00336 1.89623 A14 1.93550 0.00033 -0.00010 -0.00142 -0.00150 1.93400 A15 1.92490 -0.00009 0.00260 -0.00032 0.00222 1.92712 A16 1.86582 0.00154 0.00164 0.00714 0.00878 1.87461 A17 2.15926 0.00243 -0.00001 0.00493 0.00602 2.16528 A18 1.94882 0.00094 -0.00200 0.00500 0.00408 1.95291 A19 2.17135 -0.00286 0.00187 -0.00955 -0.00660 2.16475 A20 1.91107 -0.00480 -0.00311 -0.01386 -0.01697 1.89409 D1 -3.11094 0.00189 0.12757 -0.08468 0.03788 -3.07306 D2 -1.04717 0.00175 0.12181 -0.07354 0.04330 -1.00387 D3 1.05923 0.00521 0.12931 -0.06696 0.05736 1.11660 D4 1.27450 -0.00476 -0.06579 -0.06478 -0.12560 1.14890 D5 -2.94491 -0.00490 -0.07155 -0.05364 -0.12018 -3.06510 D6 -0.83851 -0.00144 -0.06405 -0.04706 -0.10612 -0.94463 D7 0.87556 -0.00105 -0.01859 0.09965 0.08109 0.95665 D8 2.94383 -0.00095 -0.01773 0.09899 0.08127 3.02510 D9 -1.24346 -0.00052 -0.01317 0.10194 0.08882 -1.15464 D10 2.96702 0.00011 -0.01650 0.10383 0.08728 3.05430 D11 -1.24790 0.00020 -0.01564 0.10318 0.08747 -1.16043 D12 0.84800 0.00064 -0.01108 0.10613 0.09502 0.94301 D13 -1.34578 0.00099 -0.01772 0.10789 0.09020 -1.25559 D14 0.72248 0.00109 -0.01686 0.10723 0.09038 0.81286 D15 2.81838 0.00152 -0.01230 0.11018 0.09793 2.91631 D16 2.29233 0.00226 0.02730 0.02265 0.05012 2.34246 D17 -0.75977 -0.00359 -0.03511 0.01873 -0.01640 -0.77616 D18 0.14858 0.00400 0.02447 0.03810 0.06260 0.21118 D19 -2.90352 -0.00185 -0.03794 0.03418 -0.00392 -2.90744 D20 -1.83068 0.00283 0.02887 0.02422 0.05318 -1.77750 D21 1.40040 -0.00302 -0.03353 0.02030 -0.01334 1.38706 D22 3.06882 -0.00089 0.00142 -0.01189 -0.01047 3.05834 D23 0.96637 0.00017 0.00789 -0.00815 -0.00025 0.96612 D24 -1.13918 0.00076 0.01039 -0.00691 0.00348 -1.13571 D25 -3.06946 0.00158 0.05335 -0.09516 -0.04212 -3.11158 D26 0.16236 -0.00464 -0.00969 -0.10000 -0.10938 0.05297 Item Value Threshold Converged? Maximum Force 0.018492 0.000450 NO RMS Force 0.004651 0.000300 NO Maximum Displacement 0.176551 0.001800 NO RMS Displacement 0.060352 0.001200 NO Predicted change in Energy=-3.208885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.482470 0.547344 -0.871450 2 1 0 1.473103 -0.036341 -1.708165 3 6 0 0.453331 0.135905 0.062881 4 1 0 0.433513 0.817915 0.923010 5 6 0 -0.930155 0.184758 -0.586072 6 1 0 -0.917073 -0.419069 -1.503897 7 1 0 -1.666829 -0.244311 0.105970 8 8 0 -1.253492 1.542789 -0.877597 9 1 0 -2.104341 1.543944 -1.359671 10 6 0 0.609754 -1.271039 0.645096 11 8 0 0.479094 -1.539581 1.828675 12 8 0 0.935272 -2.168199 -0.296255 13 1 0 0.996515 -3.066851 0.130470 14 1 0 2.415550 0.449435 -0.470184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020230 0.000000 3 C 1.449614 2.050904 0.000000 4 H 2.096093 2.955264 1.097885 0.000000 5 C 2.456352 2.661508 1.528908 2.130213 0.000000 6 H 2.663034 2.429228 2.154251 3.040410 1.098718 7 H 3.391187 3.632287 2.154414 2.491449 1.098049 8 O 2.911432 3.258499 2.403553 2.571695 1.426107 9 H 3.754568 3.926430 3.247755 3.489764 1.955647 10 C 2.523501 2.794224 1.530664 2.114716 2.450804 11 O 3.557063 3.969512 2.434327 2.525885 3.284864 12 O 2.829213 2.612962 2.381206 3.264237 3.016657 13 H 3.781851 3.576549 3.249194 4.004559 3.846876 14 H 1.020412 1.629965 2.057368 2.450559 3.358158 6 7 8 9 10 6 H 0.000000 7 H 1.784473 0.000000 8 O 2.086700 2.081340 0.000000 9 H 2.298657 2.353162 0.977926 0.000000 10 C 2.770420 2.554928 3.702419 4.394261 0.000000 11 O 3.782971 3.041452 4.452726 5.133012 1.220675 12 O 2.819404 3.260991 4.347422 4.914276 1.340522 13 H 3.652906 3.880816 5.227572 5.752848 1.907712 14 H 3.595726 4.180796 3.850101 4.734823 2.732175 11 12 13 14 11 O 0.000000 12 O 2.262430 0.000000 13 H 2.341832 0.996704 0.000000 14 H 3.604276 3.012223 3.839103 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.501842 1.601752 -0.451926 2 1 0 0.410169 1.976855 0.492406 3 6 0 0.232859 0.177510 -0.475647 4 1 0 0.404496 -0.219662 -1.484680 5 6 0 1.167306 -0.574609 0.472344 6 1 0 1.084934 -0.138664 1.477505 7 1 0 0.859192 -1.627466 0.519979 8 8 0 2.502252 -0.468642 -0.018035 9 1 0 3.090169 -0.888879 0.640823 10 6 0 -1.191928 -0.235052 -0.097879 11 8 0 -1.856343 -1.047634 -0.721026 12 8 0 -1.633154 0.423863 0.982931 13 1 0 -2.549725 0.098059 1.200116 14 1 0 -0.163581 2.119704 -1.026537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3289543 1.7201291 1.5272949 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4866024260 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01793 SCF Done: E(RHF) = -396.870036090 A.U. after 13 cycles Convg = 0.3222D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.825088 (a.u.) = -396.870036 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.862223 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -28.21 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.52 Dispersion energy (kcal/mol) = -12.92 Repulsion energy (kcal/mol) = 1.31 Total non electrostatic (kcal/mol) = 4.90 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.82 -0.035 -4.92 3.35 -2.44 2 C3 7.13 -0.058 -0.27 1.07 -0.73 3 C5 26.32 -0.095 -1.23 3.43 -2.34 4 O8 17.93 0.034 -6.66 2.54 -1.84 5 C10 2.38 -0.020 -0.19 0.52 -0.17 6 O11 19.70 0.267 -4.34 2.75 -1.96 7 O12 19.58 -0.132 -8.04 2.85 -2.14 Added spheres: 20.26 0.020 -2.56 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870036090 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.59077133D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4629809914D-01 E2= -0.1593900299D+00 alpha-beta T2 = 0.2546745254D+00 E2= -0.8987721610D+00 beta-beta T2 = 0.4629809914D-01 E2= -0.1593900299D+00 ANorm= 0.1160719916D+01 E2 = -0.1217552221D+01 EUMP2 = -0.39808758831038D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002695387 0.002905755 -0.003643994 2 1 -0.002058769 -0.001498541 -0.000141647 3 6 -0.006502976 -0.003994579 0.002846172 4 1 0.002157149 -0.000331232 -0.000421532 5 6 -0.000871926 0.002687998 -0.002578223 6 1 0.000116661 -0.000063017 -0.000086754 7 1 0.000356104 -0.000551350 0.000352872 8 8 0.000900201 -0.001148521 0.000807758 9 1 0.000176273 -0.000433223 0.000312671 10 6 0.007803655 0.002531463 0.003207545 11 8 -0.002285138 -0.000148329 -0.004265056 12 8 -0.002435165 -0.002676739 0.000575088 13 1 0.000068398 0.002899740 -0.000102213 14 1 -0.000119856 -0.000179425 0.003137313 ------------------------------------------------------------------- Cartesian Forces: Max 0.007803655 RMS 0.002477790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003855907 RMS 0.001326677 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.57D-01 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00295 0.00416 0.01014 0.01406 0.01615 Eigenvalues --- 0.03541 0.04362 0.04918 0.05320 0.05830 Eigenvalues --- 0.05997 0.06603 0.11158 0.13716 0.15981 Eigenvalues --- 0.16141 0.16457 0.17240 0.18240 0.19213 Eigenvalues --- 0.23418 0.23821 0.25533 0.29549 0.29748 Eigenvalues --- 0.34711 0.34821 0.34858 0.37676 0.42569 Eigenvalues --- 0.43250 0.47688 0.48248 0.54291 0.55530 Eigenvalues --- 0.868741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.89009293D-04. Quartic linear search produced a step of 0.03793. Iteration 1 RMS(Cart)= 0.01265767 RMS(Int)= 0.00017147 Iteration 2 RMS(Cart)= 0.00016256 RMS(Int)= 0.00009285 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92795 0.00099 0.00036 0.00128 0.00164 1.92960 R2 2.73937 0.00113 0.00105 0.00252 0.00357 2.74295 R3 1.92830 0.00114 0.00039 0.00159 0.00198 1.93028 R4 2.07470 -0.00057 -0.00003 -0.00131 -0.00133 2.07337 R5 2.88922 -0.00009 0.00038 -0.00296 -0.00259 2.88663 R6 2.89254 -0.00230 -0.00052 -0.00633 -0.00685 2.88568 R7 2.07628 0.00011 -0.00001 0.00016 0.00015 2.07642 R8 2.07501 0.00020 0.00007 0.00010 0.00018 2.07519 R9 2.69495 -0.00198 -0.00003 -0.00519 -0.00522 2.68973 R10 1.84801 -0.00031 0.00000 -0.00082 -0.00081 1.84720 R11 2.30674 -0.00386 -0.00054 -0.00147 -0.00201 2.30473 R12 2.53322 -0.00106 -0.00053 0.00173 0.00120 2.53442 R13 1.88350 -0.00265 -0.00027 -0.00467 -0.00493 1.87856 A1 1.93875 -0.00292 0.00285 -0.01393 -0.01128 1.92746 A2 1.85043 0.00293 0.00283 0.01570 0.01814 1.86857 A3 1.94818 -0.00384 0.00242 -0.01941 -0.01719 1.93099 A4 1.91927 -0.00024 0.00016 -0.01028 -0.01014 1.90913 A5 1.93881 -0.00058 -0.00003 -0.00293 -0.00292 1.93589 A6 2.01916 -0.00117 -0.00071 -0.00597 -0.00670 2.01246 A7 1.87167 0.00067 0.00010 0.01192 0.01199 1.88366 A8 1.84922 -0.00043 -0.00027 -0.00086 -0.00129 1.84793 A9 1.85802 0.00192 0.00081 0.01013 0.01092 1.86894 A10 1.90312 0.00028 -0.00020 0.00182 0.00163 1.90475 A11 1.90401 -0.00052 0.00047 -0.00649 -0.00602 1.89799 A12 1.89901 -0.00086 -0.00017 -0.00582 -0.00600 1.89302 A13 1.89623 0.00003 -0.00013 0.00183 0.00169 1.89792 A14 1.93400 0.00047 -0.00006 0.00561 0.00555 1.93956 A15 1.92712 0.00057 0.00008 0.00288 0.00293 1.93005 A16 1.87461 -0.00083 0.00033 -0.00632 -0.00599 1.86862 A17 2.16528 0.00001 0.00023 -0.00089 -0.00090 2.16439 A18 1.95291 0.00120 0.00015 0.00483 0.00475 1.95766 A19 2.16475 -0.00116 -0.00025 -0.00321 -0.00369 2.16106 A20 1.89409 -0.00202 -0.00064 -0.00838 -0.00902 1.88507 D1 -3.07306 -0.00114 0.00144 -0.02664 -0.02508 -3.09814 D2 -1.00387 -0.00082 0.00164 -0.02023 -0.01848 -1.02235 D3 1.11660 0.00042 0.00218 -0.01349 -0.01122 1.10538 D4 1.14890 -0.00041 -0.00476 -0.02464 -0.02950 1.11940 D5 -3.06510 -0.00009 -0.00456 -0.01824 -0.02290 -3.08800 D6 -0.94463 0.00114 -0.00403 -0.01150 -0.01564 -0.96027 D7 0.95665 -0.00019 0.00308 -0.01323 -0.01015 0.94650 D8 3.02510 -0.00029 0.00308 -0.01374 -0.01066 3.01444 D9 -1.15464 -0.00042 0.00337 -0.01763 -0.01425 -1.16889 D10 3.05430 -0.00039 0.00331 -0.02001 -0.01674 3.03756 D11 -1.16043 -0.00050 0.00332 -0.02052 -0.01725 -1.17768 D12 0.94301 -0.00062 0.00360 -0.02442 -0.02084 0.92217 D13 -1.25559 0.00031 0.00342 -0.01091 -0.00746 -1.26304 D14 0.81286 0.00021 0.00343 -0.01142 -0.00797 0.80490 D15 2.91631 0.00008 0.00371 -0.01531 -0.01155 2.90475 D16 2.34246 0.00084 0.00190 0.02368 0.02561 2.36807 D17 -0.77616 -0.00163 -0.00062 -0.00995 -0.01056 -0.78672 D18 0.21118 0.00221 0.00237 0.04131 0.04368 0.25486 D19 -2.90744 -0.00026 -0.00015 0.00768 0.00751 -2.89993 D20 -1.77750 0.00079 0.00202 0.02369 0.02571 -1.75179 D21 1.38706 -0.00168 -0.00051 -0.00993 -0.01046 1.37660 D22 3.05834 0.00039 -0.00040 0.00745 0.00705 3.06540 D23 0.96612 0.00030 -0.00001 0.00547 0.00548 0.97160 D24 -1.13571 -0.00043 0.00013 -0.00239 -0.00228 -1.13799 D25 -3.11158 0.00080 -0.00160 0.00799 0.00636 -3.10522 D26 0.05297 -0.00169 -0.00415 -0.02566 -0.02978 0.02320 Item Value Threshold Converged? Maximum Force 0.003856 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.040943 0.001800 NO RMS Displacement 0.012662 0.001200 NO Predicted change in Energy=-3.006921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.479389 0.544020 -0.879778 2 1 0 1.471051 -0.058008 -1.704482 3 6 0 0.449713 0.133927 0.057483 4 1 0 0.444477 0.818214 0.915113 5 6 0 -0.931466 0.184785 -0.593005 6 1 0 -0.916904 -0.410827 -1.516254 7 1 0 -1.663496 -0.253647 0.098244 8 8 0 -1.251901 1.544703 -0.864765 9 1 0 -2.104598 1.548494 -1.342669 10 6 0 0.619136 -1.266766 0.641604 11 8 0 0.467632 -1.536868 1.821243 12 8 0 0.938495 -2.170837 -0.296141 13 1 0 0.999828 -3.060556 0.143017 14 1 0 2.405357 0.460066 -0.456797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021099 0.000000 3 C 1.451504 2.045603 0.000000 4 H 2.089942 2.946845 1.097180 0.000000 5 C 2.454284 2.658274 1.527540 2.137493 0.000000 6 H 2.656888 2.421207 2.154309 3.045562 1.098796 7 H 3.386816 3.621254 2.148843 2.501942 1.098142 8 O 2.908872 3.269293 2.395062 2.563875 1.423345 9 H 3.750759 3.936626 3.238198 3.482624 1.948829 10 C 2.516661 2.773261 1.527038 2.110084 2.456752 11 O 3.556580 3.952799 2.429553 2.523493 3.278744 12 O 2.829072 2.594434 2.382414 3.262762 3.022224 13 H 3.777440 3.556768 3.242633 3.993671 3.847579 14 H 1.021459 1.642573 2.048266 2.419804 3.350928 6 7 8 9 10 6 H 0.000000 7 H 1.785695 0.000000 8 O 2.088243 2.081072 0.000000 9 H 2.297756 2.349152 0.977496 0.000000 10 C 2.783596 2.555789 3.697876 4.391100 0.000000 11 O 3.784679 3.026068 4.434807 5.113332 1.219613 12 O 2.833517 3.255996 4.350450 4.918237 1.341157 13 H 3.667167 3.869630 5.224397 5.752223 1.900316 14 H 3.594207 4.168095 3.836458 4.723255 2.716435 11 12 13 14 11 O 0.000000 12 O 2.259855 0.000000 13 H 2.328369 0.994093 0.000000 14 H 3.596107 3.016479 3.837977 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.500935 1.602030 -0.450617 2 1 0 0.385748 1.972793 0.493793 3 6 0 0.235096 0.175221 -0.470846 4 1 0 0.406818 -0.212902 -1.482615 5 6 0 1.169648 -0.567245 0.482431 6 1 0 1.091608 -0.121104 1.483541 7 1 0 0.854560 -1.617705 0.538713 8 8 0 2.497460 -0.469366 -0.020803 9 1 0 3.085497 -0.888605 0.637945 10 6 0 -1.191577 -0.228176 -0.105172 11 8 0 -1.842727 -1.060079 -0.714595 12 8 0 -1.641516 0.426960 0.975131 13 1 0 -2.556366 0.094608 1.177156 14 1 0 -0.159143 2.099773 -1.050556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3329725 1.7260466 1.5296184 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7791820443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01789 SCF Done: E(RHF) = -396.870608923 A.U. after 11 cycles Convg = 0.3799D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.825974 (a.u.) = -396.870609 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.862799 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -28.01 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.51 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.90 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.81 -0.032 -4.90 3.35 -2.43 2 C3 7.11 -0.059 -0.29 1.07 -0.73 3 C5 26.36 -0.095 -1.25 3.44 -2.34 4 O8 17.91 0.035 -6.60 2.54 -1.84 5 C10 2.44 -0.020 -0.20 0.52 -0.18 6 O11 19.66 0.266 -4.28 2.74 -1.95 7 O12 19.62 -0.130 -7.90 2.85 -2.14 Added spheres: 20.17 0.018 -2.59 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870608923 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.58150006D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4626453346D-01 E2= -0.1593743574D+00 alpha-beta T2 = 0.2544712836D+00 E2= -0.8986106210D+00 beta-beta T2 = 0.4626453346D-01 E2= -0.1593743574D+00 ANorm= 0.1160603442D+01 E2 = -0.1217359336D+01 EUMP2 = -0.39808796825832D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001881412 0.002424259 -0.002543342 2 1 -0.000009179 -0.000852253 0.000454264 3 6 -0.002347797 -0.002742700 0.001723996 4 1 0.000465804 -0.000087179 -0.000132473 5 6 0.000011632 0.001242458 0.000369760 6 1 0.000120983 0.000164935 -0.000087677 7 1 -0.000310074 -0.000444379 -0.000169208 8 8 -0.000241578 -0.000687933 -0.000106321 9 1 -0.000211137 0.000372418 0.000005111 10 6 0.002057838 0.000737245 0.001508716 11 8 -0.000526233 -0.000019485 -0.002085458 12 8 -0.000980423 -0.000450570 0.000529699 13 1 0.000168398 0.000862806 -0.000018593 14 1 -0.000079644 -0.000519622 0.000551526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742700 RMS 0.001094628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002558224 RMS 0.000592422 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.26D+00 RLast= 1.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00293 0.00413 0.00912 0.01401 0.01585 Eigenvalues --- 0.04049 0.04471 0.04784 0.05349 0.05731 Eigenvalues --- 0.06015 0.06265 0.11164 0.13702 0.15113 Eigenvalues --- 0.16045 0.16450 0.16582 0.17604 0.19081 Eigenvalues --- 0.23471 0.23856 0.25547 0.29308 0.29680 Eigenvalues --- 0.34673 0.34828 0.34851 0.37780 0.41943 Eigenvalues --- 0.43693 0.47687 0.48180 0.54253 0.55476 Eigenvalues --- 0.843051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53375903D-04. Quartic linear search produced a step of 0.38108. Iteration 1 RMS(Cart)= 0.02216253 RMS(Int)= 0.00028642 Iteration 2 RMS(Cart)= 0.00030527 RMS(Int)= 0.00004513 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92960 0.00013 0.00063 0.00077 0.00140 1.93100 R2 2.74295 0.00256 0.00136 0.01075 0.01211 2.75505 R3 1.93028 0.00020 0.00075 0.00095 0.00170 1.93198 R4 2.07337 -0.00016 -0.00051 -0.00032 -0.00083 2.07254 R5 2.88663 0.00059 -0.00099 0.00193 0.00094 2.88757 R6 2.88568 -0.00098 -0.00261 -0.00307 -0.00568 2.88000 R7 2.07642 -0.00001 0.00006 -0.00022 -0.00016 2.07626 R8 2.07519 0.00028 0.00007 0.00087 0.00093 2.07612 R9 2.68973 -0.00018 -0.00199 -0.00018 -0.00217 2.68756 R10 1.84720 0.00019 -0.00031 0.00026 -0.00005 1.84715 R11 2.30473 -0.00194 -0.00076 -0.00120 -0.00197 2.30277 R12 2.53442 -0.00084 0.00046 -0.00029 0.00017 2.53459 R13 1.87856 -0.00077 -0.00188 -0.00136 -0.00324 1.87533 A1 1.92746 -0.00101 -0.00430 -0.00578 -0.01017 1.91729 A2 1.86857 0.00040 0.00691 -0.00876 -0.00204 1.86653 A3 1.93099 -0.00110 -0.00655 -0.00593 -0.01257 1.91843 A4 1.90913 -0.00002 -0.00386 -0.00112 -0.00501 1.90412 A5 1.93589 0.00015 -0.00111 0.00272 0.00163 1.93752 A6 2.01246 -0.00048 -0.00255 -0.00152 -0.00410 2.00837 A7 1.88366 -0.00006 0.00457 -0.00162 0.00294 1.88661 A8 1.84793 -0.00012 -0.00049 -0.00173 -0.00231 1.84562 A9 1.86894 0.00054 0.00416 0.00306 0.00721 1.87615 A10 1.90475 -0.00025 0.00062 -0.00332 -0.00270 1.90205 A11 1.89799 0.00015 -0.00229 0.00420 0.00190 1.89989 A12 1.89302 0.00050 -0.00229 0.00353 0.00124 1.89425 A13 1.89792 -0.00007 0.00064 -0.00207 -0.00143 1.89650 A14 1.93956 -0.00014 0.00212 -0.00250 -0.00038 1.93917 A15 1.93005 -0.00018 0.00112 0.00027 0.00137 1.93142 A16 1.86862 0.00067 -0.00228 0.00600 0.00371 1.87233 A17 2.16439 0.00022 -0.00034 0.00091 0.00046 2.16485 A18 1.95766 0.00025 0.00181 0.00079 0.00250 1.96016 A19 2.16106 -0.00048 -0.00141 -0.00170 -0.00321 2.15785 A20 1.88507 -0.00059 -0.00344 -0.00179 -0.00523 1.87984 D1 -3.09814 -0.00071 -0.00956 -0.02760 -0.03709 -3.13523 D2 -1.02235 -0.00071 -0.00704 -0.02864 -0.03562 -1.05797 D3 1.10538 -0.00022 -0.00428 -0.02353 -0.02777 1.07761 D4 1.11940 0.00012 -0.01124 -0.00940 -0.02069 1.09872 D5 -3.08800 0.00012 -0.00873 -0.01044 -0.01922 -3.10722 D6 -0.96027 0.00061 -0.00596 -0.00533 -0.01136 -0.97164 D7 0.94650 -0.00017 -0.00387 -0.02959 -0.03345 0.91305 D8 3.01444 -0.00031 -0.00406 -0.03156 -0.03562 2.97883 D9 -1.16889 -0.00015 -0.00543 -0.02670 -0.03211 -1.20100 D10 3.03756 -0.00014 -0.00638 -0.03036 -0.03676 3.00080 D11 -1.17768 -0.00028 -0.00657 -0.03233 -0.03893 -1.21661 D12 0.92217 -0.00012 -0.00794 -0.02747 -0.03543 0.88675 D13 -1.26304 -0.00005 -0.00284 -0.03164 -0.03447 -1.29752 D14 0.80490 -0.00019 -0.00304 -0.03361 -0.03664 0.76825 D15 2.90475 -0.00003 -0.00440 -0.02875 -0.03314 2.87161 D16 2.36807 0.00012 0.00976 0.00143 0.01121 2.37928 D17 -0.78672 -0.00055 -0.00402 0.00173 -0.00229 -0.78901 D18 0.25486 0.00053 0.01665 0.00504 0.02169 0.27654 D19 -2.89993 -0.00014 0.00286 0.00534 0.00818 -2.89175 D20 -1.75179 0.00041 0.00980 0.00631 0.01611 -1.73567 D21 1.37660 -0.00026 -0.00399 0.00661 0.00261 1.37922 D22 3.06540 -0.00008 0.00269 0.00052 0.00321 3.06860 D23 0.97160 -0.00001 0.00209 0.00388 0.00598 0.97758 D24 -1.13799 0.00030 -0.00087 0.00799 0.00711 -1.13087 D25 -3.10522 0.00007 0.00242 -0.01379 -0.01139 -3.11661 D26 0.02320 -0.00059 -0.01135 -0.01347 -0.02479 -0.00160 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.068989 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-1.086460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.484801 0.536025 -0.893170 2 1 0 1.488096 -0.094515 -1.697263 3 6 0 0.447764 0.132042 0.048561 4 1 0 0.450804 0.820114 0.902606 5 6 0 -0.934186 0.187986 -0.601043 6 1 0 -0.911085 -0.382356 -1.539842 7 1 0 -1.663674 -0.277986 0.075506 8 8 0 -1.267751 1.550153 -0.837427 9 1 0 -2.121784 1.561617 -1.312760 10 6 0 0.619956 -1.261980 0.639940 11 8 0 0.456987 -1.528071 1.817885 12 8 0 0.940365 -2.173615 -0.290221 13 1 0 1.012329 -3.053955 0.162153 14 1 0 2.404091 0.461240 -0.452114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021840 0.000000 3 C 1.457912 2.044877 0.000000 4 H 2.091571 2.944799 1.096743 0.000000 5 C 2.461294 2.673753 1.528038 2.139800 0.000000 6 H 2.646107 2.421509 2.152696 3.044048 1.098711 7 H 3.393206 3.620777 2.151051 2.522089 1.098636 8 O 2.933958 3.322491 2.395623 2.552275 1.422196 9 H 3.772977 3.990220 3.240287 3.475037 1.950332 10 C 2.516188 2.753027 1.524033 2.105403 2.461260 11 O 3.559032 3.933768 2.426225 2.520267 3.275886 12 O 2.828800 2.569520 2.381907 3.259588 3.031124 13 H 3.771590 3.527331 3.237624 3.983966 3.857664 14 H 1.022359 1.642652 2.046036 2.404036 3.352752 6 7 8 9 10 6 H 0.000000 7 H 1.785114 0.000000 8 O 2.086909 2.081416 0.000000 9 H 2.301389 2.349742 0.977468 0.000000 10 C 2.805223 2.549862 3.695152 4.393504 0.000000 11 O 3.802448 3.015925 4.415979 5.098743 1.218572 12 O 2.863220 3.241633 4.363675 4.937034 1.341245 13 H 3.705907 3.856748 5.234094 5.770749 1.895629 14 H 3.589596 4.167920 3.849237 4.736569 2.710204 11 12 13 14 11 O 0.000000 12 O 2.257097 0.000000 13 H 2.319088 0.992380 0.000000 14 H 3.591861 3.018471 3.830264 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.484592 1.616118 -0.448226 2 1 0 0.327807 1.985559 0.491503 3 6 0 0.236167 0.179607 -0.463308 4 1 0 0.414173 -0.204742 -1.474957 5 6 0 1.178089 -0.549391 0.493899 6 1 0 1.116686 -0.077440 1.484181 7 1 0 0.854494 -1.595554 0.582394 8 8 0 2.499057 -0.475121 -0.027801 9 1 0 3.094259 -0.886653 0.629329 10 6 0 -1.187295 -0.233364 -0.108501 11 8 0 -1.821390 -1.082089 -0.710585 12 8 0 -1.654626 0.420900 0.965035 13 1 0 -2.570367 0.085159 1.148107 14 1 0 -0.175293 2.090225 -1.068703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3059208 1.7305444 1.5261960 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6660332064 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01794 SCF Done: E(RHF) = -396.870876728 A.U. after 11 cycles Convg = 0.4948D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826361 (a.u.) = -396.870877 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863039 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.52 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.64 -0.037 -5.09 3.36 -2.44 2 C3 7.06 -0.059 -0.29 1.06 -0.72 3 C5 26.37 -0.095 -1.24 3.44 -2.33 4 O8 17.99 0.034 -6.62 2.54 -1.85 5 C10 2.39 -0.020 -0.19 0.52 -0.18 6 O11 19.63 0.264 -4.23 2.74 -1.95 7 O12 19.64 -0.130 -7.82 2.86 -2.14 Added spheres: 19.51 0.024 -2.45 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870876728 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57345472D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625129705D-01 E2= -0.1593369654D+00 alpha-beta T2 = 0.2544703798D+00 E2= -0.8985650386D+00 beta-beta T2 = 0.4625129705D-01 E2= -0.1593369654D+00 ANorm= 0.1160591648D+01 E2 = -0.1217238969D+01 EUMP2 = -0.39808811569787D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000482718 0.000774556 -0.000430162 2 1 0.000395311 -0.000290354 0.000371802 3 6 0.000347333 -0.000503840 0.000091931 4 1 -0.000080993 0.000245122 -0.000084129 5 6 0.000253003 0.000006939 0.000296145 6 1 -0.000008428 -0.000057007 -0.000117555 7 1 -0.000089233 -0.000078018 -0.000183447 8 8 0.000143931 0.000148328 0.000167432 9 1 -0.000158956 0.000066673 -0.000079992 10 6 0.000013370 -0.000418288 0.000150620 11 8 0.000009975 0.000099800 -0.000206247 12 8 -0.000179822 0.000781108 0.000175923 13 1 0.000002835 -0.000530200 0.000057581 14 1 -0.000165607 -0.000244818 -0.000209903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781108 RMS 0.000289361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491157 RMS 0.000172116 Search for a local minimum. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.36D+00 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00271 0.00417 0.00757 0.01403 0.01644 Eigenvalues --- 0.03610 0.04411 0.04586 0.05353 0.05750 Eigenvalues --- 0.06034 0.06675 0.11177 0.13659 0.15918 Eigenvalues --- 0.16118 0.16468 0.17317 0.18023 0.18935 Eigenvalues --- 0.23656 0.24270 0.25552 0.29443 0.29887 Eigenvalues --- 0.34734 0.34839 0.34856 0.38503 0.41951 Eigenvalues --- 0.44225 0.47691 0.48158 0.54800 0.55484 Eigenvalues --- 0.841651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31984874D-05. Quartic linear search produced a step of 0.11310. Iteration 1 RMS(Cart)= 0.00676137 RMS(Int)= 0.00005410 Iteration 2 RMS(Cart)= 0.00005241 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93100 -0.00013 0.00016 0.00016 0.00032 1.93132 R2 2.75505 0.00005 0.00137 0.00060 0.00197 2.75703 R3 1.93198 -0.00022 0.00019 -0.00004 0.00015 1.93213 R4 2.07254 0.00009 -0.00009 0.00029 0.00019 2.07274 R5 2.88757 -0.00015 0.00011 -0.00079 -0.00068 2.88689 R6 2.88000 0.00011 -0.00064 0.00037 -0.00027 2.87973 R7 2.07626 0.00013 -0.00002 0.00046 0.00045 2.07671 R8 2.07612 -0.00002 0.00011 -0.00003 0.00007 2.07619 R9 2.68756 0.00019 -0.00025 0.00036 0.00012 2.68768 R10 1.84715 0.00018 -0.00001 0.00041 0.00041 1.84756 R11 2.30277 -0.00023 -0.00022 -0.00050 -0.00072 2.30205 R12 2.53459 -0.00036 0.00002 -0.00137 -0.00135 2.53323 R13 1.87533 0.00049 -0.00037 0.00112 0.00075 1.87608 A1 1.91729 -0.00010 -0.00115 -0.00279 -0.00397 1.91332 A2 1.86653 -0.00024 -0.00023 -0.00580 -0.00609 1.86044 A3 1.91843 -0.00008 -0.00142 -0.00278 -0.00423 1.91420 A4 1.90412 0.00002 -0.00057 -0.00029 -0.00086 1.90326 A5 1.93752 -0.00027 0.00018 -0.00234 -0.00215 1.93537 A6 2.00837 0.00023 -0.00046 0.00200 0.00153 2.00990 A7 1.88661 -0.00005 0.00033 -0.00165 -0.00132 1.88529 A8 1.84562 0.00004 -0.00026 0.00236 0.00209 1.84771 A9 1.87615 0.00003 0.00082 -0.00008 0.00074 1.87689 A10 1.90205 0.00003 -0.00031 0.00020 -0.00010 1.90195 A11 1.89989 0.00024 0.00022 0.00153 0.00174 1.90164 A12 1.89425 -0.00027 0.00014 -0.00165 -0.00151 1.89274 A13 1.89650 -0.00011 -0.00016 -0.00070 -0.00087 1.89563 A14 1.93917 0.00012 -0.00004 0.00078 0.00074 1.93991 A15 1.93142 0.00000 0.00015 -0.00012 0.00004 1.93145 A16 1.87233 0.00011 0.00042 0.00027 0.00069 1.87302 A17 2.16485 0.00008 0.00005 0.00054 0.00058 2.16543 A18 1.96016 -0.00026 0.00028 -0.00163 -0.00135 1.95880 A19 2.15785 0.00018 -0.00036 0.00099 0.00061 2.15847 A20 1.87984 0.00036 -0.00059 0.00242 0.00183 1.88167 D1 -3.13523 -0.00016 -0.00419 -0.01246 -0.01663 3.13133 D2 -1.05797 -0.00037 -0.00403 -0.01609 -0.02010 -1.07808 D3 1.07761 -0.00037 -0.00314 -0.01656 -0.01969 1.05792 D4 1.09872 0.00024 -0.00234 -0.00207 -0.00443 1.09429 D5 -3.10722 0.00003 -0.00217 -0.00571 -0.00790 -3.11512 D6 -0.97164 0.00003 -0.00129 -0.00618 -0.00748 -0.97912 D7 0.91305 0.00003 -0.00378 -0.00127 -0.00505 0.90800 D8 2.97883 0.00005 -0.00403 -0.00112 -0.00515 2.97368 D9 -1.20100 0.00003 -0.00363 -0.00134 -0.00497 -1.20597 D10 3.00080 -0.00014 -0.00416 -0.00405 -0.00821 2.99259 D11 -1.21661 -0.00012 -0.00440 -0.00390 -0.00830 -1.22492 D12 0.88675 -0.00014 -0.00401 -0.00412 -0.00813 0.87862 D13 -1.29752 -0.00010 -0.00390 -0.00216 -0.00606 -1.30358 D14 0.76825 -0.00008 -0.00414 -0.00201 -0.00616 0.76210 D15 2.87161 -0.00010 -0.00375 -0.00223 -0.00598 2.86563 D16 2.37928 0.00014 0.00127 -0.00272 -0.00145 2.37784 D17 -0.78901 0.00006 -0.00026 -0.00702 -0.00728 -0.79629 D18 0.27654 -0.00005 0.00245 -0.00523 -0.00278 0.27377 D19 -2.89175 -0.00013 0.00093 -0.00953 -0.00861 -2.90036 D20 -1.73567 -0.00003 0.00182 -0.00444 -0.00262 -1.73829 D21 1.37922 -0.00011 0.00030 -0.00875 -0.00845 1.37076 D22 3.06860 -0.00006 0.00036 -0.00102 -0.00065 3.06795 D23 0.97758 0.00001 0.00068 -0.00069 -0.00001 0.97756 D24 -1.13087 0.00007 0.00080 -0.00024 0.00056 -1.13031 D25 -3.11661 0.00010 -0.00129 0.00734 0.00605 -3.11056 D26 -0.00160 0.00002 -0.00280 0.00304 0.00024 -0.00136 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.022202 0.001800 NO RMS Displacement 0.006765 0.001200 NO Predicted change in Energy=-1.682053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483700 0.538064 -0.896928 2 1 0 1.496337 -0.106264 -1.690141 3 6 0 0.448456 0.132233 0.047593 4 1 0 0.450202 0.823271 0.899375 5 6 0 -0.933138 0.186427 -0.602065 6 1 0 -0.907720 -0.379817 -1.543557 7 1 0 -1.662684 -0.284724 0.070889 8 8 0 -1.269269 1.549169 -0.831783 9 1 0 -2.123010 1.562015 -1.308048 10 6 0 0.622656 -1.260622 0.640760 11 8 0 0.462966 -1.525438 1.819046 12 8 0 0.933819 -2.173219 -0.290564 13 1 0 1.002837 -3.055306 0.159737 14 1 0 2.401561 0.470909 -0.451503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022010 0.000000 3 C 1.458955 2.043197 0.000000 4 H 2.091929 2.943472 1.096845 0.000000 5 C 2.460021 2.678045 1.527677 2.138579 0.000000 6 H 2.641879 2.424007 2.152479 3.042908 1.098947 7 H 3.393137 3.621116 2.152047 2.525534 1.098675 8 O 2.933499 3.335538 2.394074 2.545666 1.422259 9 H 3.771718 4.003601 3.239518 3.469852 1.951012 10 C 2.518164 2.743895 1.523888 2.106948 2.461516 11 O 3.560400 3.923812 2.426134 2.522378 3.277402 12 O 2.832155 2.558817 2.380133 3.260183 3.024978 13 H 3.776252 3.516026 3.237331 3.986957 3.851905 14 H 1.022439 1.639141 2.044117 2.399340 3.350197 6 7 8 9 10 6 H 0.000000 7 H 1.784783 0.000000 8 O 2.087661 2.081527 0.000000 9 H 2.302847 2.350279 0.977684 0.000000 10 C 2.808756 2.549492 3.693601 4.393610 0.000000 11 O 3.807667 3.018909 4.413699 5.098858 1.218190 12 O 2.859642 3.230927 4.359208 4.932692 1.340530 13 H 3.702659 3.845649 5.229414 5.765845 1.896526 14 H 3.587152 4.166768 3.844769 4.732433 2.712146 11 12 13 14 11 O 0.000000 12 O 2.256496 0.000000 13 H 2.320616 0.992780 0.000000 14 H 3.591510 3.028462 3.842425 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.487963 1.618078 -0.444932 2 1 0 0.311445 1.986133 0.492021 3 6 0 0.236194 0.181117 -0.462393 4 1 0 0.418161 -0.201931 -1.473942 5 6 0 1.176594 -0.548316 0.495402 6 1 0 1.118413 -0.072902 1.484484 7 1 0 0.850540 -1.593318 0.588923 8 8 0 2.496377 -0.479465 -0.030195 9 1 0 3.092915 -0.890353 0.626449 10 6 0 -1.188005 -0.231389 -0.110641 11 8 0 -1.822628 -1.077177 -0.715524 12 8 0 -1.651543 0.415316 0.968213 13 1 0 -2.566440 0.077965 1.154677 14 1 0 -0.167122 2.089996 -1.072258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3022292 1.7312313 1.5281767 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7125954925 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01794 SCF Done: E(RHF) = -396.870882454 A.U. after 11 cycles Convg = 0.6983D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826320 (a.u.) = -396.870882 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863047 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.52 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.66 -0.036 -5.08 3.36 -2.44 2 C3 7.06 -0.059 -0.29 1.06 -0.72 3 C5 26.35 -0.095 -1.24 3.44 -2.33 4 O8 18.00 0.034 -6.62 2.54 -1.85 5 C10 2.40 -0.020 -0.20 0.52 -0.18 6 O11 19.63 0.264 -4.22 2.74 -1.95 7 O12 19.62 -0.130 -7.86 2.85 -2.14 Added spheres: 19.50 0.023 -2.45 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870882454 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57162946D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4624922486D-01 E2= -0.1593362960D+00 alpha-beta T2 = 0.2544768676D+00 E2= -0.8985790821D+00 beta-beta T2 = 0.4624922486D-01 E2= -0.1593362960D+00 ANorm= 0.1160592658D+01 E2 = -0.1217251674D+01 EUMP2 = -0.39808813412800D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000255638 -0.000224163 0.000011344 2 1 0.000171274 -0.000036171 0.000056463 3 6 0.000446038 0.000083165 0.000092859 4 1 0.000001955 0.000061252 -0.000059254 5 6 -0.000009040 -0.000129861 0.000072432 6 1 -0.000022042 0.000092237 -0.000020561 7 1 -0.000045935 -0.000032631 -0.000107725 8 8 -0.000076154 0.000122703 0.000040459 9 1 0.000013543 0.000009014 -0.000000423 10 6 -0.000586137 0.000018875 -0.000224491 11 8 0.000136360 0.000048778 0.000399926 12 8 0.000160311 0.000139133 -0.000194096 13 1 0.000029568 -0.000224915 0.000037572 14 1 0.000035897 0.000072584 -0.000104505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586137 RMS 0.000166817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354969 RMS 0.000098251 Search for a local minimum. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.10D+00 RLast= 4.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00413 0.00713 0.01404 0.01642 Eigenvalues --- 0.03823 0.04426 0.05356 0.05421 0.05747 Eigenvalues --- 0.06052 0.06495 0.11118 0.13631 0.15930 Eigenvalues --- 0.16239 0.16606 0.16911 0.18196 0.18960 Eigenvalues --- 0.23571 0.24099 0.25581 0.29381 0.30217 Eigenvalues --- 0.34727 0.34855 0.34896 0.38686 0.42582 Eigenvalues --- 0.44556 0.47700 0.48198 0.54355 0.55536 Eigenvalues --- 0.860121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71037256D-05. Quartic linear search produced a step of 0.20122. Iteration 1 RMS(Cart)= 0.01340383 RMS(Int)= 0.00011135 Iteration 2 RMS(Cart)= 0.00013039 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93132 -0.00003 0.00006 0.00010 0.00016 1.93148 R2 2.75703 -0.00007 0.00040 0.00082 0.00122 2.75824 R3 1.93213 -0.00002 0.00003 0.00014 0.00017 1.93230 R4 2.07274 -0.00001 0.00004 -0.00010 -0.00006 2.07268 R5 2.88689 0.00015 -0.00014 0.00061 0.00047 2.88736 R6 2.87973 -0.00001 -0.00005 -0.00067 -0.00073 2.87900 R7 2.07671 -0.00003 0.00009 -0.00005 0.00004 2.07675 R8 2.07619 -0.00002 0.00001 -0.00001 0.00001 2.07620 R9 2.68768 0.00012 0.00002 0.00004 0.00006 2.68774 R10 1.84756 -0.00001 0.00008 -0.00006 0.00003 1.84758 R11 2.30205 0.00035 -0.00015 0.00030 0.00015 2.30220 R12 2.53323 0.00022 -0.00027 0.00072 0.00045 2.53368 R13 1.87608 0.00021 0.00015 0.00009 0.00024 1.87632 A1 1.91332 0.00012 -0.00080 0.00053 -0.00027 1.91305 A2 1.86044 -0.00013 -0.00123 0.00028 -0.00096 1.85949 A3 1.91420 0.00017 -0.00085 0.00045 -0.00041 1.91379 A4 1.90326 0.00003 -0.00017 -0.00010 -0.00027 1.90298 A5 1.93537 -0.00002 -0.00043 -0.00068 -0.00111 1.93425 A6 2.00990 0.00000 0.00031 -0.00050 -0.00019 2.00971 A7 1.88529 -0.00004 -0.00026 -0.00028 -0.00055 1.88474 A8 1.84771 0.00003 0.00042 0.00049 0.00092 1.84863 A9 1.87689 0.00000 0.00015 0.00112 0.00127 1.87816 A10 1.90195 0.00003 -0.00002 0.00018 0.00016 1.90210 A11 1.90164 0.00011 0.00035 0.00138 0.00173 1.90336 A12 1.89274 -0.00002 -0.00030 -0.00054 -0.00085 1.89190 A13 1.89563 -0.00004 -0.00017 -0.00052 -0.00070 1.89493 A14 1.93991 -0.00001 0.00015 -0.00004 0.00011 1.94002 A15 1.93145 -0.00005 0.00001 -0.00040 -0.00039 1.93106 A16 1.87302 0.00000 0.00014 -0.00002 0.00012 1.87314 A17 2.16543 -0.00002 0.00012 -0.00012 0.00000 2.16542 A18 1.95880 -0.00014 -0.00027 -0.00021 -0.00048 1.95832 A19 2.15847 0.00017 0.00012 0.00044 0.00056 2.15902 A20 1.88167 0.00015 0.00037 0.00050 0.00087 1.88254 D1 3.13133 -0.00003 -0.00335 -0.00643 -0.00978 3.12155 D2 -1.07808 -0.00007 -0.00405 -0.00725 -0.01129 -1.08937 D3 1.05792 -0.00008 -0.00396 -0.00667 -0.01063 1.04729 D4 1.09429 -0.00003 -0.00089 -0.00734 -0.00823 1.08606 D5 -3.11512 -0.00008 -0.00159 -0.00816 -0.00975 -3.12486 D6 -0.97912 -0.00009 -0.00151 -0.00758 -0.00908 -0.98820 D7 0.90800 -0.00007 -0.00102 -0.02456 -0.02558 0.88242 D8 2.97368 -0.00005 -0.00104 -0.02430 -0.02533 2.94834 D9 -1.20597 -0.00006 -0.00100 -0.02429 -0.02529 -1.23127 D10 2.99259 -0.00008 -0.00165 -0.02526 -0.02691 2.96568 D11 -1.22492 -0.00005 -0.00167 -0.02499 -0.02666 -1.25158 D12 0.87862 -0.00007 -0.00164 -0.02499 -0.02662 0.85200 D13 -1.30358 -0.00006 -0.00122 -0.02427 -0.02549 -1.32906 D14 0.76210 -0.00004 -0.00124 -0.02400 -0.02524 0.73686 D15 2.86563 -0.00005 -0.00120 -0.02400 -0.02520 2.84043 D16 2.37784 -0.00008 -0.00029 -0.00220 -0.00250 2.37534 D17 -0.79629 0.00013 -0.00147 0.00144 -0.00002 -0.79632 D18 0.27377 -0.00013 -0.00056 -0.00213 -0.00269 0.27108 D19 -2.90036 0.00007 -0.00173 0.00152 -0.00021 -2.90057 D20 -1.73829 -0.00010 -0.00053 -0.00256 -0.00309 -1.74138 D21 1.37076 0.00010 -0.00170 0.00108 -0.00062 1.37015 D22 3.06795 -0.00002 -0.00013 0.00021 0.00007 3.06803 D23 0.97756 -0.00004 0.00000 0.00036 0.00035 0.97792 D24 -1.13031 0.00006 0.00011 0.00131 0.00143 -1.12888 D25 -3.11056 -0.00011 0.00122 -0.00404 -0.00283 -3.11339 D26 -0.00136 0.00009 0.00005 -0.00042 -0.00037 -0.00173 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.037172 0.001800 NO RMS Displacement 0.013399 0.001200 NO Predicted change in Energy=-1.037357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.485521 0.532186 -0.902495 2 1 0 1.504170 -0.121673 -1.687862 3 6 0 0.448795 0.131819 0.043725 4 1 0 0.450788 0.827231 0.891899 5 6 0 -0.932032 0.186591 -0.608099 6 1 0 -0.899804 -0.361078 -1.560335 7 1 0 -1.660331 -0.303202 0.052792 8 8 0 -1.278321 1.550914 -0.812112 9 1 0 -2.131130 1.566481 -1.289990 10 6 0 0.620904 -1.258355 0.642771 11 8 0 0.462828 -1.517436 1.822631 12 8 0 0.931253 -2.175047 -0.285136 13 1 0 1.001845 -3.055547 0.168294 14 1 0 2.402229 0.473814 -0.453270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022096 0.000000 3 C 1.459599 2.043641 0.000000 4 H 2.092265 2.943671 1.096813 0.000000 5 C 2.459811 2.682536 1.527926 2.138365 0.000000 6 H 2.630675 2.419230 2.152830 3.041319 1.098969 7 H 3.392172 3.616199 2.153541 2.537479 1.098678 8 O 2.946998 3.362551 2.393579 2.533217 1.422292 9 H 3.781545 4.027850 3.239300 3.460264 1.951130 10 C 2.518223 2.739353 1.523503 2.107290 2.462550 11 O 3.559939 3.918687 2.425849 2.522671 3.279907 12 O 2.831512 2.551905 2.379611 3.260357 3.025471 13 H 3.775230 3.507885 3.237389 3.987885 3.854105 14 H 1.022529 1.638698 2.044473 2.396353 3.350189 6 7 8 9 10 6 H 0.000000 7 H 1.784356 0.000000 8 O 2.087780 2.081283 0.000000 9 H 2.303200 2.349559 0.977698 0.000000 10 C 2.823354 2.542523 3.689950 4.391918 0.000000 11 O 3.826014 3.019023 4.403208 5.091912 1.218270 12 O 2.875654 3.214702 4.363796 4.938315 1.340766 13 H 3.723519 3.830917 5.232575 5.771071 1.897405 14 H 3.581349 4.167043 3.851670 4.737654 2.715665 11 12 13 14 11 O 0.000000 12 O 2.257113 0.000000 13 H 2.322317 0.992906 0.000000 14 H 3.592503 3.034552 3.847572 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.479369 1.623247 -0.445995 2 1 0 0.287431 1.994970 0.486561 3 6 0 0.236944 0.183981 -0.459080 4 1 0 0.425756 -0.201382 -1.468458 5 6 0 1.180317 -0.534542 0.504419 6 1 0 1.135846 -0.039062 1.484345 7 1 0 0.847759 -1.574949 0.622959 8 8 0 2.495224 -0.486904 -0.035640 9 1 0 3.095182 -0.889734 0.622897 10 6 0 -1.185432 -0.236176 -0.110691 11 8 0 -1.813559 -1.086486 -0.716177 12 8 0 -1.656233 0.411935 0.964461 13 1 0 -2.570835 0.072130 1.148575 14 1 0 -0.171151 2.087364 -1.083947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2854004 1.7334428 1.5278923 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6528315014 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01795 SCF Done: E(RHF) = -396.870872296 A.U. after 10 cycles Convg = 0.6351D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826310 (a.u.) = -396.870872 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863029 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.70 -0.036 -5.09 3.37 -2.44 2 C3 7.04 -0.059 -0.29 1.06 -0.72 3 C5 26.33 -0.095 -1.24 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.39 -0.020 -0.19 0.52 -0.18 6 O11 19.64 0.265 -4.24 2.74 -1.95 7 O12 19.61 -0.131 -7.87 2.85 -2.14 Added spheres: 19.47 0.023 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870872296 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57048070D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625248065D-01 E2= -0.1593343706D+00 alpha-beta T2 = 0.2545094149D+00 E2= -0.8986060923D+00 beta-beta T2 = 0.4625248065D-01 E2= -0.1593343706D+00 ANorm= 0.1160609485D+01 E2 = -0.1217274833D+01 EUMP2 = -0.39808814712903D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000299686 -0.000244659 0.000277046 2 1 0.000046726 0.000034504 0.000075991 3 6 0.000441634 0.000121609 -0.000346906 4 1 -0.000039677 -0.000031457 -0.000033945 5 6 -0.000062070 -0.000206303 0.000128668 6 1 0.000013421 0.000037865 0.000053014 7 1 -0.000044496 0.000050220 -0.000007854 8 8 -0.000062694 0.000163222 -0.000070316 9 1 0.000059995 0.000043990 -0.000057046 10 6 -0.000130855 -0.000053087 -0.000122175 11 8 0.000073755 -0.000023730 0.000131061 12 8 0.000037116 0.000095952 0.000023031 13 1 -0.000040157 -0.000120016 0.000041363 14 1 0.000006988 0.000131887 -0.000091932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441634 RMS 0.000137884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370092 RMS 0.000081608 Search for a local minimum. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.25D+00 RLast= 8.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00267 0.00436 0.00618 0.01423 0.01667 Eigenvalues --- 0.04118 0.04441 0.05167 0.05462 0.05711 Eigenvalues --- 0.06057 0.06300 0.11052 0.13586 0.15716 Eigenvalues --- 0.16109 0.16608 0.16807 0.17805 0.18855 Eigenvalues --- 0.23449 0.24051 0.25599 0.29589 0.30315 Eigenvalues --- 0.34736 0.34854 0.34954 0.39344 0.42480 Eigenvalues --- 0.44726 0.47716 0.48310 0.54124 0.55537 Eigenvalues --- 0.853421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38916623D-06. Quartic linear search produced a step of -0.06012. Iteration 1 RMS(Cart)= 0.00343867 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93148 -0.00009 -0.00001 -0.00009 -0.00010 1.93139 R2 2.75824 -0.00037 -0.00007 -0.00057 -0.00064 2.75760 R3 1.93230 -0.00004 -0.00001 0.00001 0.00000 1.93230 R4 2.07268 -0.00004 0.00000 -0.00014 -0.00013 2.07254 R5 2.88736 0.00008 -0.00003 0.00047 0.00044 2.88780 R6 2.87900 0.00011 0.00004 0.00012 0.00016 2.87917 R7 2.07675 -0.00006 0.00000 -0.00014 -0.00014 2.07661 R8 2.07620 0.00001 0.00000 0.00005 0.00005 2.07625 R9 2.68774 0.00021 0.00000 0.00053 0.00053 2.68827 R10 1.84758 -0.00002 0.00000 0.00003 0.00003 1.84761 R11 2.30220 0.00012 -0.00001 -0.00004 -0.00005 2.30215 R12 2.53368 -0.00001 -0.00003 -0.00027 -0.00030 2.53338 R13 1.87632 0.00011 -0.00001 0.00035 0.00034 1.87665 A1 1.91305 0.00003 0.00002 -0.00027 -0.00025 1.91280 A2 1.85949 -0.00005 0.00006 -0.00050 -0.00044 1.85904 A3 1.91379 0.00020 0.00002 0.00070 0.00072 1.91452 A4 1.90298 0.00000 0.00002 -0.00051 -0.00049 1.90249 A5 1.93425 -0.00006 0.00007 -0.00047 -0.00040 1.93385 A6 2.00971 0.00005 0.00001 0.00055 0.00056 2.01027 A7 1.88474 -0.00003 0.00003 -0.00083 -0.00080 1.88394 A8 1.84863 0.00000 -0.00006 0.00044 0.00039 1.84901 A9 1.87816 0.00004 -0.00008 0.00077 0.00069 1.87885 A10 1.90210 -0.00004 -0.00001 -0.00049 -0.00050 1.90161 A11 1.90336 0.00011 -0.00010 0.00146 0.00136 1.90472 A12 1.89190 -0.00007 0.00005 -0.00050 -0.00045 1.89145 A13 1.89493 0.00000 0.00004 -0.00006 -0.00002 1.89492 A14 1.94002 -0.00001 -0.00001 -0.00061 -0.00062 1.93940 A15 1.93106 0.00001 0.00002 0.00023 0.00025 1.93131 A16 1.87314 0.00007 -0.00001 0.00052 0.00052 1.87365 A17 2.16542 0.00003 0.00000 0.00023 0.00023 2.16565 A18 1.95832 0.00001 0.00003 -0.00030 -0.00027 1.95805 A19 2.15902 -0.00004 -0.00003 0.00007 0.00004 2.15906 A20 1.88254 0.00005 -0.00005 0.00046 0.00041 1.88294 D1 3.12155 0.00003 0.00059 -0.00677 -0.00618 3.11537 D2 -1.08937 -0.00005 0.00068 -0.00838 -0.00770 -1.09708 D3 1.04729 -0.00001 0.00064 -0.00732 -0.00668 1.04061 D4 1.08606 -0.00004 0.00049 -0.00641 -0.00591 1.08015 D5 -3.12486 -0.00012 0.00059 -0.00802 -0.00744 -3.13230 D6 -0.98820 -0.00008 0.00055 -0.00696 -0.00641 -0.99462 D7 0.88242 0.00003 0.00154 -0.00100 0.00054 0.88296 D8 2.94834 0.00007 0.00152 -0.00051 0.00101 2.94936 D9 -1.23127 0.00010 0.00152 0.00033 0.00185 -1.22941 D10 2.96568 -0.00003 0.00162 -0.00241 -0.00079 2.96490 D11 -1.25158 0.00001 0.00160 -0.00192 -0.00031 -1.25189 D12 0.85200 0.00004 0.00160 -0.00108 0.00053 0.85252 D13 -1.32906 -0.00003 0.00153 -0.00192 -0.00039 -1.32945 D14 0.73686 0.00001 0.00152 -0.00143 0.00009 0.73694 D15 2.84043 0.00005 0.00151 -0.00059 0.00092 2.84136 D16 2.37534 -0.00003 0.00015 -0.00505 -0.00490 2.37044 D17 -0.79632 0.00001 0.00000 -0.00493 -0.00493 -0.80125 D18 0.27108 -0.00005 0.00016 -0.00505 -0.00489 0.26619 D19 -2.90057 -0.00002 0.00001 -0.00494 -0.00493 -2.90550 D20 -1.74138 -0.00003 0.00019 -0.00468 -0.00449 -1.74587 D21 1.37015 0.00000 0.00004 -0.00456 -0.00452 1.36563 D22 3.06803 -0.00010 0.00000 -0.00352 -0.00353 3.06450 D23 0.97792 -0.00001 -0.00002 -0.00224 -0.00226 0.97566 D24 -1.12888 -0.00001 -0.00009 -0.00191 -0.00200 -1.13088 D25 -3.11339 0.00002 0.00017 0.00115 0.00132 -3.11207 D26 -0.00173 0.00006 0.00002 0.00127 0.00129 -0.00044 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014625 0.001800 NO RMS Displacement 0.003439 0.001200 NO Predicted change in Energy=-2.122791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.484283 0.532824 -0.902733 2 1 0 1.507388 -0.124571 -1.684958 3 6 0 0.448792 0.131093 0.043739 4 1 0 0.450462 0.826857 0.891532 5 6 0 -0.932551 0.185921 -0.607528 6 1 0 -0.900124 -0.361350 -1.559902 7 1 0 -1.661642 -0.303636 0.052706 8 8 0 -1.277962 1.550674 -0.812100 9 1 0 -2.129383 1.567136 -1.292446 10 6 0 0.622198 -1.258974 0.642880 11 8 0 0.469544 -1.517385 1.823575 12 8 0 0.926973 -2.176252 -0.286064 13 1 0 0.997677 -3.057191 0.166883 14 1 0 2.401057 0.481554 -0.452772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022046 0.000000 3 C 1.459260 2.043131 0.000000 4 H 2.091561 2.942892 1.096742 0.000000 5 C 2.459385 2.685250 1.528158 2.137921 0.000000 6 H 2.629983 2.422358 2.152612 3.040633 1.098896 7 H 3.392546 3.618604 2.154762 2.538233 1.098703 8 O 2.945205 3.365487 2.393606 2.532533 1.422571 9 H 3.778923 4.030142 3.239537 3.460256 1.951736 10 C 2.518462 2.736652 1.523589 2.107608 2.463430 11 O 3.558905 3.914953 2.426051 2.522804 3.282893 12 O 2.833720 2.550134 2.379342 3.260745 3.023414 13 H 3.777442 3.505622 3.237529 3.988783 3.852697 14 H 1.022531 1.638388 2.044672 2.393994 3.350268 6 7 8 9 10 6 H 0.000000 7 H 1.784305 0.000000 8 O 2.087536 2.081722 0.000000 9 H 2.302536 2.351170 0.977712 0.000000 10 C 2.824082 2.544975 3.690758 4.393584 0.000000 11 O 3.828880 3.025081 4.406080 5.096889 1.218244 12 O 2.873119 3.212846 4.362159 4.936301 1.340606 13 H 3.721692 3.829762 5.231574 5.769969 1.897668 14 H 3.582460 4.168639 3.848028 4.733755 2.719233 11 12 13 14 11 O 0.000000 12 O 2.256972 0.000000 13 H 2.322618 0.993083 0.000000 14 H 3.592805 3.043788 3.856963 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481315 1.622736 -0.443822 2 1 0 0.283593 1.994556 0.487432 3 6 0 0.236691 0.184202 -0.458507 4 1 0 0.425730 -0.199931 -1.468235 5 6 0 1.180104 -0.536564 0.503644 6 1 0 1.136299 -0.042007 1.483985 7 1 0 0.848063 -1.577232 0.621575 8 8 0 2.495075 -0.487570 -0.036873 9 1 0 3.096171 -0.888746 0.621659 10 6 0 -1.186282 -0.234942 -0.110957 11 8 0 -1.817102 -1.080325 -0.720474 12 8 0 -1.654122 0.408008 0.968378 13 1 0 -2.568982 0.068565 1.152834 14 1 0 -0.163965 2.088570 -1.085835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2875665 1.7316425 1.5284863 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6391506584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01796 SCF Done: E(RHF) = -396.870887532 A.U. after 10 cycles Convg = 0.7362D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826327 (a.u.) = -396.870888 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863045 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.70 -0.036 -5.08 3.37 -2.44 2 C3 7.04 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.095 -1.23 3.43 -2.33 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.39 -0.020 -0.19 0.52 -0.18 6 O11 19.65 0.265 -4.24 2.74 -1.95 7 O12 19.61 -0.131 -7.88 2.85 -2.14 Added spheres: 19.47 0.023 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870887532 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57071848D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625141350D-01 E2= -0.1593316545D+00 alpha-beta T2 = 0.2545083163D+00 E2= -0.8986000047D+00 beta-beta T2 = 0.4625141350D-01 E2= -0.1593316545D+00 ANorm= 0.1160608092D+01 E2 = -0.1217263314D+01 EUMP2 = -0.39808815084540D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000088449 -0.000352142 0.000119180 2 1 0.000025172 0.000058309 -0.000024763 3 6 0.000102672 0.000257259 -0.000130016 4 1 -0.000005092 -0.000048852 0.000045165 5 6 0.000023132 -0.000090962 -0.000096215 6 1 -0.000015718 -0.000016467 0.000031734 7 1 0.000037957 0.000072794 0.000044714 8 8 -0.000049372 0.000051163 0.000055126 9 1 0.000080741 -0.000019785 -0.000042156 10 6 -0.000186895 0.000095554 -0.000094322 11 8 0.000074627 -0.000071495 0.000219657 12 8 0.000048050 -0.000047697 -0.000124945 13 1 -0.000019323 0.000009178 0.000009600 14 1 -0.000027502 0.000103144 -0.000012760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352142 RMS 0.000102127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216147 RMS 0.000058526 Search for a local minimum. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.75D+00 RLast= 2.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00375 0.00574 0.01365 0.01669 Eigenvalues --- 0.03850 0.04693 0.05103 0.05698 0.05899 Eigenvalues --- 0.06056 0.06937 0.11194 0.13717 0.15669 Eigenvalues --- 0.16441 0.16506 0.17574 0.17731 0.19110 Eigenvalues --- 0.23758 0.24295 0.25820 0.30230 0.30979 Eigenvalues --- 0.34739 0.34863 0.35050 0.40137 0.42111 Eigenvalues --- 0.45586 0.47773 0.48037 0.54606 0.55505 Eigenvalues --- 0.862561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16691260D-06. Quartic linear search produced a step of 0.16559. Iteration 1 RMS(Cart)= 0.00313737 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93139 -0.00003 -0.00002 -0.00012 -0.00014 1.93125 R2 2.75760 -0.00017 -0.00011 -0.00083 -0.00094 2.75666 R3 1.93230 -0.00004 0.00000 -0.00013 -0.00013 1.93217 R4 2.07254 0.00001 -0.00002 0.00001 -0.00001 2.07253 R5 2.88780 -0.00005 0.00007 0.00000 0.00007 2.88787 R6 2.87917 0.00000 0.00003 0.00018 0.00021 2.87938 R7 2.07661 -0.00002 -0.00002 -0.00007 -0.00009 2.07652 R8 2.07625 -0.00003 0.00001 -0.00007 -0.00006 2.07619 R9 2.68827 0.00001 0.00009 0.00023 0.00031 2.68858 R10 1.84761 -0.00004 0.00000 -0.00005 -0.00004 1.84757 R11 2.30215 0.00022 -0.00001 0.00017 0.00017 2.30231 R12 2.53338 0.00012 -0.00005 0.00003 -0.00002 2.53336 R13 1.87665 -0.00001 0.00006 0.00013 0.00019 1.87684 A1 1.91280 0.00012 -0.00004 0.00105 0.00101 1.91381 A2 1.85904 -0.00001 -0.00007 0.00047 0.00039 1.85944 A3 1.91452 0.00005 0.00012 0.00092 0.00104 1.91555 A4 1.90249 0.00002 -0.00008 0.00055 0.00047 1.90296 A5 1.93385 0.00001 -0.00007 -0.00008 -0.00015 1.93371 A6 2.01027 -0.00005 0.00009 -0.00041 -0.00031 2.00996 A7 1.88394 0.00001 -0.00013 0.00018 0.00005 1.88399 A8 1.84901 0.00001 0.00006 0.00014 0.00020 1.84922 A9 1.87885 -0.00001 0.00011 -0.00035 -0.00023 1.87862 A10 1.90161 0.00000 -0.00008 -0.00002 -0.00010 1.90151 A11 1.90472 -0.00002 0.00022 -0.00005 0.00018 1.90490 A12 1.89145 0.00000 -0.00007 0.00002 -0.00005 1.89140 A13 1.89492 0.00002 0.00000 0.00020 0.00020 1.89511 A14 1.93940 0.00001 -0.00010 0.00000 -0.00010 1.93930 A15 1.93131 0.00000 0.00004 -0.00016 -0.00012 1.93119 A16 1.87365 -0.00005 0.00009 -0.00013 -0.00005 1.87361 A17 2.16565 0.00013 0.00004 0.00054 0.00058 2.16623 A18 1.95805 -0.00014 -0.00004 -0.00062 -0.00066 1.95739 A19 2.15906 0.00001 0.00001 0.00011 0.00011 2.15918 A20 1.88294 -0.00002 0.00007 0.00001 0.00008 1.88302 D1 3.11537 0.00001 -0.00102 0.00021 -0.00082 3.11455 D2 -1.09708 0.00005 -0.00128 0.00072 -0.00056 -1.09763 D3 1.04061 0.00001 -0.00111 -0.00011 -0.00122 1.03939 D4 1.08015 -0.00008 -0.00098 -0.00150 -0.00248 1.07767 D5 -3.13230 -0.00004 -0.00123 -0.00099 -0.00222 -3.13452 D6 -0.99462 -0.00008 -0.00106 -0.00182 -0.00288 -0.99749 D7 0.88296 -0.00001 0.00009 0.00356 0.00365 0.88662 D8 2.94936 -0.00001 0.00017 0.00377 0.00393 2.95329 D9 -1.22941 -0.00002 0.00031 0.00356 0.00386 -1.22555 D10 2.96490 0.00003 -0.00013 0.00430 0.00417 2.96906 D11 -1.25189 0.00004 -0.00005 0.00450 0.00445 -1.24744 D12 0.85252 0.00002 0.00009 0.00429 0.00438 0.85690 D13 -1.32945 0.00004 -0.00006 0.00438 0.00431 -1.32514 D14 0.73694 0.00005 0.00001 0.00458 0.00459 0.74154 D15 2.84136 0.00004 0.00015 0.00437 0.00452 2.84588 D16 2.37044 -0.00004 -0.00081 -0.00259 -0.00340 2.36704 D17 -0.80125 0.00002 -0.00082 -0.00152 -0.00233 -0.80358 D18 0.26619 -0.00005 -0.00081 -0.00314 -0.00395 0.26224 D19 -2.90550 0.00001 -0.00082 -0.00206 -0.00288 -2.90838 D20 -1.74587 -0.00006 -0.00074 -0.00325 -0.00400 -1.74987 D21 1.36563 0.00000 -0.00075 -0.00218 -0.00293 1.36270 D22 3.06450 -0.00003 -0.00058 -0.00265 -0.00324 3.06126 D23 0.97566 -0.00003 -0.00037 -0.00265 -0.00302 0.97264 D24 -1.13088 -0.00006 -0.00033 -0.00279 -0.00312 -1.13400 D25 -3.11207 -0.00003 0.00022 -0.00040 -0.00019 -3.11226 D26 -0.00044 0.00003 0.00021 0.00067 0.00089 0.00045 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.010329 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.663887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483268 0.533284 -0.901534 2 1 0 1.507519 -0.123703 -1.683973 3 6 0 0.448589 0.131136 0.044884 4 1 0 0.450038 0.826357 0.893115 5 6 0 -0.932923 0.185570 -0.606148 6 1 0 -0.901336 -0.364732 -1.556748 7 1 0 -1.662567 -0.300729 0.055826 8 8 0 -1.276621 1.550256 -0.815159 9 1 0 -2.126666 1.566187 -1.297911 10 6 0 0.622670 -1.259461 0.642879 11 8 0 0.474267 -1.518857 1.823990 12 8 0 0.924212 -2.175842 -0.287989 13 1 0 0.995867 -3.057444 0.163736 14 1 0 2.400396 0.484679 -0.452156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021974 0.000000 3 C 1.458763 2.043335 0.000000 4 H 2.091464 2.943172 1.096736 0.000000 5 C 2.458889 2.685724 1.528195 2.137984 0.000000 6 H 2.630983 2.424224 2.152535 3.040844 1.098849 7 H 3.392403 3.620454 2.154904 2.536627 1.098671 8 O 2.942564 3.362798 2.393726 2.534478 1.422738 9 H 3.775662 4.026421 3.239507 3.462275 1.951835 10 C 2.517891 2.736264 1.523700 2.107856 2.463342 11 O 3.557787 3.914060 2.426594 2.523320 3.284939 12 O 2.833433 2.549567 2.378900 3.260835 3.021000 13 H 3.776994 3.504661 3.237388 3.989214 3.850986 14 H 1.022461 1.638515 2.044894 2.393825 3.350253 6 7 8 9 10 6 H 0.000000 7 H 1.784367 0.000000 8 O 2.087576 2.081758 0.000000 9 H 2.301495 2.352311 0.977691 0.000000 10 C 2.821612 2.546784 3.691570 4.394292 0.000000 11 O 3.828012 3.029241 4.410235 5.101825 1.218332 12 O 2.867489 3.213360 4.359516 4.932604 1.340595 13 H 3.716200 3.831240 5.230042 5.767546 1.897787 14 H 3.583721 4.169243 3.845475 4.730671 2.720558 11 12 13 14 11 O 0.000000 12 O 2.257107 0.000000 13 H 2.322877 0.993183 0.000000 14 H 3.592349 3.047038 3.859878 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.482705 1.621190 -0.442944 2 1 0 0.285547 1.993109 0.488310 3 6 0 0.236451 0.183455 -0.459298 4 1 0 0.424261 -0.200086 -1.469473 5 6 0 1.179494 -0.539437 0.501679 6 1 0 1.133718 -0.048206 1.483548 7 1 0 0.848895 -1.580983 0.615541 8 8 0 2.495293 -0.486725 -0.036908 9 1 0 3.096399 -0.886686 0.622321 10 6 0 -1.186879 -0.234048 -0.110749 11 8 0 -1.821413 -1.075254 -0.722364 12 8 0 -1.650819 0.406553 0.971648 13 1 0 -2.566255 0.068858 1.156991 14 1 0 -0.160381 2.089258 -1.085422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2918501 1.7303718 1.5291751 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6526552041 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01799 SCF Done: E(RHF) = -396.870887341 A.U. after 10 cycles Convg = 0.5609D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826329 (a.u.) = -396.870887 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863049 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.70 -0.037 -5.07 3.37 -2.44 2 C3 7.04 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.095 -1.23 3.43 -2.33 4 O8 18.05 0.035 -6.63 2.55 -1.85 5 C10 2.39 -0.020 -0.19 0.52 -0.18 6 O11 19.66 0.265 -4.24 2.74 -1.95 7 O12 19.60 -0.131 -7.88 2.85 -2.13 Added spheres: 19.48 0.023 -2.43 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870887341 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57155330D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625192437D-01 E2= -0.1593338975D+00 alpha-beta T2 = 0.2545047498D+00 E2= -0.8985989501D+00 beta-beta T2 = 0.4625192437D-01 E2= -0.1593338975D+00 ANorm= 0.1160606996D+01 E2 = -0.1217266745D+01 EUMP2 = -0.39808815408568D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000109919 -0.000158041 -0.000041500 2 1 -0.000015133 0.000013658 -0.000017225 3 6 -0.000139046 0.000116012 0.000003958 4 1 0.000037168 -0.000027458 0.000033785 5 6 0.000012797 0.000055544 -0.000148998 6 1 -0.000023995 -0.000015632 0.000012252 7 1 0.000044612 0.000026592 0.000061120 8 8 -0.000041401 -0.000037476 0.000091000 9 1 0.000065983 -0.000024376 -0.000035075 10 6 -0.000087247 0.000108841 0.000004215 11 8 0.000053864 0.000004148 0.000070388 12 8 0.000025565 -0.000189893 -0.000060239 13 1 -0.000012432 0.000076112 -0.000017140 14 1 -0.000030654 0.000051971 0.000043460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189893 RMS 0.000069944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148877 RMS 0.000039097 Search for a local minimum. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 1.95D+00 RLast= 1.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00380 0.00630 0.01222 0.01679 Eigenvalues --- 0.03568 0.04886 0.05079 0.05729 0.05804 Eigenvalues --- 0.06048 0.07148 0.11212 0.13731 0.16037 Eigenvalues --- 0.16459 0.16536 0.17462 0.18609 0.20388 Eigenvalues --- 0.24236 0.24345 0.26427 0.30226 0.31079 Eigenvalues --- 0.34735 0.34864 0.35092 0.41764 0.42298 Eigenvalues --- 0.45763 0.47760 0.48135 0.55061 0.55459 Eigenvalues --- 0.851741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28147344D-06. Quartic linear search produced a step of 0.07823. Iteration 1 RMS(Cart)= 0.00524827 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93125 -0.00001 -0.00001 -0.00013 -0.00014 1.93111 R2 2.75666 0.00003 -0.00007 -0.00037 -0.00045 2.75622 R3 1.93217 -0.00001 -0.00001 -0.00008 -0.00009 1.93208 R4 2.07253 0.00001 0.00000 -0.00007 -0.00007 2.07246 R5 2.88787 -0.00004 0.00001 0.00018 0.00019 2.88806 R6 2.87938 -0.00001 0.00002 0.00003 0.00004 2.87942 R7 2.07652 0.00000 -0.00001 -0.00012 -0.00012 2.07640 R8 2.07619 0.00000 0.00000 0.00001 0.00001 2.07619 R9 2.68858 -0.00008 0.00002 0.00022 0.00025 2.68883 R10 1.84757 -0.00004 0.00000 -0.00009 -0.00009 1.84748 R11 2.30231 0.00006 0.00001 0.00008 0.00009 2.30240 R12 2.53336 0.00015 0.00000 0.00029 0.00029 2.53364 R13 1.87684 -0.00008 0.00001 0.00005 0.00006 1.87690 A1 1.91381 0.00004 0.00008 0.00079 0.00086 1.91467 A2 1.85944 0.00004 0.00003 0.00076 0.00079 1.86022 A3 1.91555 -0.00005 0.00008 0.00065 0.00073 1.91628 A4 1.90296 0.00000 0.00004 -0.00025 -0.00021 1.90275 A5 1.93371 0.00006 -0.00001 -0.00002 -0.00003 1.93367 A6 2.00996 -0.00006 -0.00002 -0.00040 -0.00043 2.00953 A7 1.88399 0.00001 0.00000 -0.00007 -0.00006 1.88393 A8 1.84922 0.00000 0.00002 0.00004 0.00005 1.84927 A9 1.87862 0.00000 -0.00002 0.00072 0.00071 1.87933 A10 1.90151 0.00002 -0.00001 -0.00013 -0.00014 1.90136 A11 1.90490 -0.00007 0.00001 0.00045 0.00047 1.90537 A12 1.89140 0.00002 0.00000 -0.00039 -0.00039 1.89101 A13 1.89511 0.00002 0.00002 0.00015 0.00017 1.89528 A14 1.93930 0.00001 -0.00001 0.00006 0.00005 1.93935 A15 1.93119 0.00000 -0.00001 -0.00014 -0.00015 1.93105 A16 1.87361 -0.00005 0.00000 0.00008 0.00008 1.87368 A17 2.16623 -0.00001 0.00005 0.00034 0.00039 2.16662 A18 1.95739 0.00002 -0.00005 -0.00020 -0.00025 1.95714 A19 2.15918 -0.00002 0.00001 -0.00011 -0.00010 2.15908 A20 1.88302 -0.00002 0.00001 0.00019 0.00020 1.88322 D1 3.11455 -0.00002 -0.00006 -0.00641 -0.00648 3.10808 D2 -1.09763 0.00002 -0.00004 -0.00666 -0.00671 -1.10434 D3 1.03939 0.00002 -0.00010 -0.00602 -0.00611 1.03328 D4 1.07767 -0.00007 -0.00019 -0.00816 -0.00836 1.06931 D5 -3.13452 -0.00002 -0.00017 -0.00841 -0.00859 3.14008 D6 -0.99749 -0.00002 -0.00023 -0.00777 -0.00799 -1.00549 D7 0.88662 -0.00002 0.00029 -0.00498 -0.00470 0.88192 D8 2.95329 -0.00002 0.00031 -0.00461 -0.00431 2.94899 D9 -1.22555 -0.00005 0.00030 -0.00474 -0.00444 -1.22999 D10 2.96906 0.00002 0.00033 -0.00534 -0.00501 2.96405 D11 -1.24744 0.00002 0.00035 -0.00497 -0.00462 -1.25206 D12 0.85690 -0.00001 0.00034 -0.00510 -0.00476 0.85214 D13 -1.32514 0.00003 0.00034 -0.00497 -0.00463 -1.32977 D14 0.74154 0.00002 0.00036 -0.00460 -0.00424 0.73730 D15 2.84588 -0.00001 0.00035 -0.00473 -0.00438 2.84151 D16 2.36704 -0.00006 -0.00027 -0.00986 -0.01013 2.35691 D17 -0.80358 -0.00003 -0.00018 -0.00864 -0.00882 -0.81240 D18 0.26224 -0.00002 -0.00031 -0.00933 -0.00964 0.25260 D19 -2.90838 0.00001 -0.00023 -0.00811 -0.00833 -2.91671 D20 -1.74987 -0.00003 -0.00031 -0.00961 -0.00992 -1.75979 D21 1.36270 0.00000 -0.00023 -0.00839 -0.00861 1.35409 D22 3.06126 0.00000 -0.00025 -0.00540 -0.00566 3.05560 D23 0.97264 -0.00004 -0.00024 -0.00503 -0.00527 0.96737 D24 -1.13400 -0.00007 -0.00024 -0.00517 -0.00541 -1.13941 D25 -3.11226 -0.00002 -0.00001 -0.00020 -0.00022 -3.11247 D26 0.00045 0.00001 0.00007 0.00103 0.00110 0.00154 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020861 0.001800 NO RMS Displacement 0.005249 0.001200 NO Predicted change in Energy=-1.510582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483087 0.532773 -0.901902 2 1 0 1.512590 -0.127642 -1.681172 3 6 0 0.448473 0.130898 0.044337 4 1 0 0.449628 0.826727 0.892024 5 6 0 -0.932990 0.184780 -0.607077 6 1 0 -0.899673 -0.361828 -1.559671 7 1 0 -1.662272 -0.305184 0.052595 8 8 0 -1.279000 1.549769 -0.811136 9 1 0 -2.126216 1.566090 -1.298725 10 6 0 0.623709 -1.259180 0.643259 11 8 0 0.485306 -1.516473 1.826092 12 8 0 0.915614 -2.177718 -0.288771 13 1 0 0.988862 -3.058949 0.163493 14 1 0 2.399597 0.492637 -0.450534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021901 0.000000 3 C 1.458526 2.043666 0.000000 4 H 2.091080 2.943136 1.096701 0.000000 5 C 2.458750 2.689265 1.528294 2.137997 0.000000 6 H 2.628787 2.426648 2.152468 3.040408 1.098783 7 H 3.392126 3.621770 2.155338 2.538894 1.098674 8 O 2.944766 3.371000 2.393573 2.532133 1.422869 9 H 3.775220 4.031861 3.239231 3.461360 1.951969 10 C 2.517369 2.733764 1.523723 2.107889 2.464076 11 O 3.554845 3.909612 2.426899 2.522765 3.290310 12 O 2.836321 2.549112 2.378842 3.261612 3.016629 13 H 3.778861 3.502805 3.237490 3.989989 3.848256 14 H 1.022415 1.638902 2.045149 2.390911 3.350435 6 7 8 9 10 6 H 0.000000 7 H 1.784423 0.000000 8 O 2.087677 2.081773 0.000000 9 H 2.299863 2.354353 0.977643 0.000000 10 C 2.824683 2.546508 3.691309 4.394945 0.000000 11 O 3.835982 3.037204 4.412435 5.107517 1.218380 12 O 2.864945 3.204436 4.356989 4.928371 1.340746 13 H 3.716224 3.824138 5.228133 5.764788 1.898073 14 H 3.584059 4.169944 3.844429 4.728077 2.723788 11 12 13 14 11 O 0.000000 12 O 2.257223 0.000000 13 H 2.323152 0.993215 0.000000 14 H 3.589437 3.059276 3.870525 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481876 1.622323 -0.439890 2 1 0 0.278625 1.994655 0.489809 3 6 0 0.236561 0.184693 -0.458262 4 1 0 0.424858 -0.197120 -1.468962 5 6 0 1.180167 -0.538965 0.501743 6 1 0 1.137635 -0.046076 1.482853 7 1 0 0.848057 -1.579775 0.617938 8 8 0 2.494852 -0.489507 -0.040211 9 1 0 3.097564 -0.885015 0.620165 10 6 0 -1.186890 -0.233527 -0.110971 11 8 0 -1.824957 -1.066800 -0.729821 12 8 0 -1.647393 0.397892 0.978454 13 1 0 -2.563227 0.060513 1.162574 14 1 0 -0.155687 2.090667 -1.087579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2899505 1.7283296 1.5306070 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6304192587 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01799 SCF Done: E(RHF) = -396.870898876 A.U. after 11 cycles Convg = 0.5507D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826369 (a.u.) = -396.870899 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863059 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.72 -0.037 -5.06 3.37 -2.45 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.094 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.38 -0.019 -0.19 0.52 -0.18 6 O11 19.68 0.265 -4.25 2.74 -1.95 7 O12 19.59 -0.131 -7.88 2.85 -2.13 Added spheres: 19.47 0.023 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870898876 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57215498D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625151514D-01 E2= -0.1593310331D+00 alpha-beta T2 = 0.2545074870D+00 E2= -0.8985967203D+00 beta-beta T2 = 0.4625151514D-01 E2= -0.1593310331D+00 ANorm= 0.1160607822D+01 E2 = -0.1217258786D+01 EUMP2 = -0.39808815766247D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000218406 -0.000007258 -0.000127727 2 1 -0.000040858 -0.000020980 -0.000027084 3 6 -0.000303998 0.000018757 0.000084419 4 1 0.000036696 -0.000021517 0.000034595 5 6 0.000087387 0.000127903 -0.000146530 6 1 -0.000048908 -0.000035186 0.000011904 7 1 0.000041104 0.000014334 0.000069707 8 8 -0.000015222 -0.000105830 0.000104247 9 1 0.000043725 -0.000018096 -0.000058319 10 6 0.000038982 0.000082726 0.000065960 11 8 0.000011276 0.000004547 -0.000023823 12 8 -0.000040617 -0.000136470 -0.000032976 13 1 0.000002038 0.000113223 -0.000016903 14 1 -0.000030011 -0.000016153 0.000062530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303998 RMS 0.000085456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148512 RMS 0.000049535 Search for a local minimum. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Trust test= 2.37D+00 RLast= 3.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00380 0.00648 0.01222 0.01704 Eigenvalues --- 0.03687 0.04941 0.05125 0.05727 0.05866 Eigenvalues --- 0.06064 0.07043 0.11148 0.13774 0.16027 Eigenvalues --- 0.16549 0.16665 0.17403 0.18214 0.20439 Eigenvalues --- 0.24084 0.24481 0.26469 0.30398 0.31640 Eigenvalues --- 0.34738 0.34874 0.35143 0.41680 0.44575 Eigenvalues --- 0.46194 0.47932 0.48411 0.54622 0.55759 Eigenvalues --- 0.855021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18819428D-06. Quartic linear search produced a step of 0.06562. Iteration 1 RMS(Cart)= 0.00260805 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93111 0.00002 -0.00001 0.00001 0.00000 1.93111 R2 2.75622 0.00015 -0.00003 0.00008 0.00005 2.75627 R3 1.93208 0.00000 -0.00001 0.00001 0.00001 1.93209 R4 2.07246 0.00001 0.00000 -0.00002 -0.00002 2.07244 R5 2.88806 -0.00008 0.00001 -0.00010 -0.00009 2.88797 R6 2.87942 -0.00006 0.00000 -0.00011 -0.00011 2.87931 R7 2.07640 0.00001 -0.00001 -0.00006 -0.00007 2.07633 R8 2.07619 0.00001 0.00000 0.00004 0.00004 2.07623 R9 2.68883 -0.00014 0.00002 -0.00011 -0.00010 2.68874 R10 1.84748 -0.00001 -0.00001 -0.00004 -0.00005 1.84743 R11 2.30240 -0.00003 0.00001 -0.00002 -0.00001 2.30239 R12 2.53364 0.00006 0.00002 0.00014 0.00016 2.53380 R13 1.87690 -0.00011 0.00000 -0.00014 -0.00013 1.87677 A1 1.91467 -0.00002 0.00006 0.00013 0.00019 1.91486 A2 1.86022 0.00006 0.00005 0.00047 0.00052 1.86075 A3 1.91628 -0.00012 0.00005 -0.00018 -0.00013 1.91614 A4 1.90275 0.00000 -0.00001 -0.00007 -0.00008 1.90267 A5 1.93367 0.00007 0.00000 0.00034 0.00034 1.93401 A6 2.00953 -0.00009 -0.00003 -0.00071 -0.00074 2.00880 A7 1.88393 0.00002 0.00000 0.00043 0.00043 1.88435 A8 1.84927 0.00001 0.00000 -0.00013 -0.00013 1.84914 A9 1.87933 -0.00001 0.00005 0.00019 0.00023 1.87956 A10 1.90136 0.00003 -0.00001 0.00019 0.00018 1.90154 A11 1.90537 -0.00008 0.00003 -0.00036 -0.00033 1.90504 A12 1.89101 0.00004 -0.00003 0.00006 0.00003 1.89104 A13 1.89528 0.00001 0.00001 0.00005 0.00006 1.89534 A14 1.93935 0.00000 0.00000 0.00015 0.00015 1.93951 A15 1.93105 0.00000 -0.00001 -0.00009 -0.00010 1.93095 A16 1.87368 -0.00004 0.00001 -0.00007 -0.00006 1.87362 A17 2.16662 0.00003 0.00003 0.00021 0.00024 2.16686 A18 1.95714 -0.00004 -0.00002 -0.00017 -0.00019 1.95695 A19 2.15908 0.00001 -0.00001 -0.00004 -0.00004 2.15904 A20 1.88322 -0.00004 0.00001 -0.00013 -0.00012 1.88310 D1 3.10808 -0.00003 -0.00042 -0.00178 -0.00221 3.10587 D2 -1.10434 0.00003 -0.00044 -0.00109 -0.00153 -1.10587 D3 1.03328 0.00001 -0.00040 -0.00110 -0.00150 1.03178 D4 1.06931 -0.00003 -0.00055 -0.00232 -0.00287 1.06644 D5 3.14008 0.00003 -0.00056 -0.00163 -0.00219 3.13788 D6 -1.00549 0.00002 -0.00052 -0.00164 -0.00216 -1.00765 D7 0.88192 -0.00002 -0.00031 0.00213 0.00182 0.88374 D8 2.94899 -0.00003 -0.00028 0.00209 0.00181 2.95079 D9 -1.22999 -0.00006 -0.00029 0.00180 0.00151 -1.22848 D10 2.96405 0.00004 -0.00033 0.00251 0.00218 2.96624 D11 -1.25206 0.00002 -0.00030 0.00247 0.00217 -1.24989 D12 0.85214 0.00000 -0.00031 0.00218 0.00187 0.85402 D13 -1.32977 0.00005 -0.00030 0.00266 0.00236 -1.32741 D14 0.73730 0.00003 -0.00028 0.00262 0.00234 0.73964 D15 2.84151 0.00001 -0.00029 0.00233 0.00204 2.84355 D16 2.35691 -0.00004 -0.00066 -0.00429 -0.00496 2.35195 D17 -0.81240 -0.00005 -0.00058 -0.00398 -0.00456 -0.81696 D18 0.25260 0.00001 -0.00063 -0.00368 -0.00431 0.24829 D19 -2.91671 0.00001 -0.00055 -0.00337 -0.00391 -2.92063 D20 -1.75979 -0.00001 -0.00065 -0.00419 -0.00485 -1.76463 D21 1.35409 -0.00002 -0.00057 -0.00388 -0.00445 1.34964 D22 3.05560 0.00001 -0.00037 -0.00368 -0.00405 3.05155 D23 0.96737 -0.00005 -0.00035 -0.00404 -0.00438 0.96299 D24 -1.13941 -0.00007 -0.00036 -0.00413 -0.00449 -1.14390 D25 -3.11247 -0.00002 -0.00001 -0.00110 -0.00112 -3.11359 D26 0.00154 -0.00003 0.00007 -0.00079 -0.00072 0.00083 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011041 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-8.218450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.482850 0.533220 -0.901143 2 1 0 1.513789 -0.127786 -1.679857 3 6 0 0.448071 0.130996 0.044812 4 1 0 0.449423 0.826328 0.892890 5 6 0 -0.933421 0.184548 -0.606452 6 1 0 -0.900706 -0.363473 -1.558212 7 1 0 -1.662590 -0.304145 0.054324 8 8 0 -1.279012 1.549339 -0.812177 9 1 0 -2.124382 1.565242 -1.302923 10 6 0 0.624390 -1.259208 0.642979 11 8 0 0.491149 -1.516559 1.826384 12 8 0 0.911442 -2.177928 -0.290500 13 1 0 0.986725 -3.059034 0.161520 14 1 0 2.398986 0.495159 -0.448833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021901 0.000000 3 C 1.458555 2.043821 0.000000 4 H 2.091038 2.943168 1.096689 0.000000 5 C 2.459021 2.690462 1.528245 2.138263 0.000000 6 H 2.630045 2.429018 2.152529 3.040786 1.098746 7 H 3.392328 3.623240 2.155070 2.538063 1.098696 8 O 2.944197 3.371254 2.393521 2.533276 1.422817 9 H 3.773409 4.030472 3.238976 3.462956 1.951864 10 C 2.516757 2.732528 1.523666 2.107731 2.464201 11 O 3.553094 3.907456 2.426993 2.522355 3.292698 12 O 2.837203 2.548768 2.378713 3.261814 3.014074 13 H 3.778847 3.501526 3.237292 3.989942 3.846761 14 H 1.022418 1.639223 2.045085 2.389706 3.350562 6 7 8 9 10 6 H 0.000000 7 H 1.784449 0.000000 8 O 2.087710 2.081672 0.000000 9 H 2.298368 2.355839 0.977617 0.000000 10 C 2.823738 2.547339 3.691660 4.395429 0.000000 11 O 3.836973 3.041174 4.415338 5.111855 1.218373 12 O 2.860632 3.202437 4.354624 4.924687 1.340831 13 H 3.712940 3.823581 5.226735 5.762596 1.898016 14 H 3.585518 4.169947 3.843304 4.726035 2.723793 11 12 13 14 11 O 0.000000 12 O 2.257267 0.000000 13 H 2.323058 0.993146 0.000000 14 H 3.586568 3.063209 3.872893 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.482020 1.622217 -0.438260 2 1 0 0.277851 1.993803 0.491536 3 6 0 0.236494 0.184616 -0.458378 4 1 0 0.423678 -0.195722 -1.469828 5 6 0 1.180143 -0.540833 0.500154 6 1 0 1.136887 -0.050708 1.482574 7 1 0 0.848473 -1.582151 0.613229 8 8 0 2.494956 -0.489346 -0.041164 9 1 0 3.098084 -0.882735 0.620059 10 6 0 -1.187114 -0.232758 -0.110966 11 8 0 -1.828149 -1.061171 -0.733251 12 8 0 -1.644424 0.393849 0.982679 13 1 0 -2.560929 0.058044 1.165956 14 1 0 -0.154381 2.091139 -1.086677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2917215 1.7270802 1.5315020 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6358149390 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01798 SCF Done: E(RHF) = -396.870899915 A.U. after 10 cycles Convg = 0.6266D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826391 (a.u.) = -396.870900 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863062 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.72 -0.037 -5.05 3.37 -2.45 2 C3 7.02 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.094 -1.23 3.43 -2.32 4 O8 18.05 0.035 -6.62 2.55 -1.85 5 C10 2.38 -0.019 -0.19 0.52 -0.18 6 O11 19.69 0.265 -4.25 2.74 -1.96 7 O12 19.59 -0.131 -7.87 2.85 -2.13 Added spheres: 19.47 0.023 -2.43 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870899915 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57276452D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625092469D-01 E2= -0.1593302263D+00 alpha-beta T2 = 0.2545049196D+00 E2= -0.8985940595D+00 beta-beta T2 = 0.4625092469D-01 E2= -0.1593302263D+00 ANorm= 0.1160606208D+01 E2 = -0.1217254512D+01 EUMP2 = -0.39808815442702D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000200924 0.000038759 -0.000170618 2 1 -0.000012562 -0.000016363 0.000002060 3 6 -0.000259121 -0.000024380 0.000080706 4 1 0.000019074 0.000011523 0.000011226 5 6 0.000090505 0.000136431 -0.000059831 6 1 -0.000040008 -0.000025701 -0.000001149 7 1 0.000034957 -0.000009908 0.000047439 8 8 -0.000027610 -0.000093343 0.000095799 9 1 0.000027367 -0.000003524 -0.000059875 10 6 0.000020437 0.000051788 0.000056458 11 8 0.000013596 -0.000004059 -0.000016364 12 8 -0.000039534 -0.000075959 -0.000003639 13 1 -0.000000907 0.000063041 -0.000008736 14 1 -0.000027117 -0.000048304 0.000026526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259121 RMS 0.000073587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191639 RMS 0.000043302 Search for a local minimum. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 Trust test=-3.94D+00 RLast= 1.57D-02 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94405. Iteration 1 RMS(Cart)= 0.00246167 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93111 0.00000 0.00000 0.00000 0.00000 1.93111 R2 2.75627 0.00019 -0.00005 0.00000 -0.00005 2.75622 R3 1.93209 -0.00001 0.00000 0.00000 0.00000 1.93209 R4 2.07244 0.00002 0.00002 0.00000 0.00002 2.07246 R5 2.88797 -0.00008 0.00009 0.00000 0.00009 2.88805 R6 2.87931 -0.00002 0.00010 0.00000 0.00010 2.87941 R7 2.07633 0.00002 0.00007 0.00000 0.00007 2.07640 R8 2.07623 0.00001 -0.00004 0.00000 -0.00004 2.07620 R9 2.68874 -0.00010 0.00009 0.00000 0.00009 2.68883 R10 1.84743 0.00001 0.00005 0.00000 0.00005 1.84747 R11 2.30239 -0.00002 0.00001 0.00000 0.00001 2.30240 R12 2.53380 0.00002 -0.00015 0.00000 -0.00015 2.53365 R13 1.87677 -0.00007 0.00012 0.00000 0.00012 1.87690 A1 1.91486 -0.00001 -0.00018 0.00000 -0.00018 1.91468 A2 1.86075 0.00003 -0.00049 0.00000 -0.00049 1.86025 A3 1.91614 -0.00010 0.00013 0.00000 0.00013 1.91627 A4 1.90267 0.00000 0.00008 0.00000 0.00008 1.90274 A5 1.93401 0.00007 -0.00032 0.00000 -0.00032 1.93369 A6 2.00880 -0.00006 0.00069 0.00000 0.00069 2.00949 A7 1.88435 0.00000 -0.00040 0.00000 -0.00040 1.88395 A8 1.84914 0.00002 0.00012 0.00000 0.00012 1.84926 A9 1.87956 -0.00002 -0.00022 0.00000 -0.00022 1.87934 A10 1.90154 0.00001 -0.00017 0.00000 -0.00017 1.90137 A11 1.90504 -0.00007 0.00031 0.00000 0.00031 1.90535 A12 1.89104 0.00006 -0.00003 0.00000 -0.00003 1.89101 A13 1.89534 0.00001 -0.00006 0.00000 -0.00006 1.89528 A14 1.93951 -0.00001 -0.00014 0.00000 -0.00014 1.93936 A15 1.93095 0.00000 0.00010 0.00000 0.00010 1.93104 A16 1.87362 -0.00001 0.00006 0.00000 0.00006 1.87368 A17 2.16686 0.00004 -0.00023 0.00000 -0.00023 2.16663 A18 1.95695 -0.00004 0.00018 0.00000 0.00018 1.95713 A19 2.15904 0.00000 0.00004 0.00000 0.00004 2.15908 A20 1.88310 -0.00001 0.00011 0.00000 0.00011 1.88321 D1 3.10587 -0.00003 0.00208 0.00000 0.00208 3.10795 D2 -1.10587 0.00001 0.00144 0.00000 0.00144 -1.10442 D3 1.03178 -0.00001 0.00141 0.00000 0.00141 1.03320 D4 1.06644 0.00000 0.00271 0.00000 0.00271 1.06915 D5 3.13788 0.00004 0.00207 0.00000 0.00207 3.13996 D6 -1.00765 0.00002 0.00204 0.00000 0.00204 -1.00561 D7 0.88374 -0.00002 -0.00172 0.00000 -0.00172 0.88202 D8 2.95079 -0.00004 -0.00170 0.00000 -0.00170 2.94909 D9 -1.22848 -0.00005 -0.00142 0.00000 -0.00142 -1.22990 D10 2.96624 0.00002 -0.00206 0.00000 -0.00206 2.96418 D11 -1.24989 0.00000 -0.00205 0.00000 -0.00205 -1.25194 D12 0.85402 -0.00001 -0.00177 0.00000 -0.00177 0.85225 D13 -1.32741 0.00003 -0.00222 0.00000 -0.00222 -1.32964 D14 0.73964 0.00001 -0.00221 0.00000 -0.00221 0.73743 D15 2.84355 0.00000 -0.00193 0.00000 -0.00193 2.84162 D16 2.35195 -0.00003 0.00468 0.00000 0.00468 2.35663 D17 -0.81696 -0.00004 0.00430 0.00000 0.00430 -0.81266 D18 0.24829 0.00000 0.00407 0.00000 0.00407 0.25236 D19 -2.92063 0.00000 0.00369 0.00000 0.00369 -2.91693 D20 -1.76463 0.00000 0.00457 0.00000 0.00457 -1.76006 D21 1.34964 -0.00001 0.00420 0.00000 0.00420 1.35384 D22 3.05155 -0.00001 0.00382 0.00000 0.00382 3.05538 D23 0.96299 -0.00005 0.00414 0.00000 0.00414 0.96713 D24 -1.14390 -0.00005 0.00424 0.00000 0.00424 -1.13967 D25 -3.11359 -0.00001 0.00106 0.00000 0.00106 -3.11253 D26 0.00083 -0.00002 0.00068 0.00000 0.00068 0.00150 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010423 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-4.304927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483074 0.532798 -0.901859 2 1 0 1.512657 -0.127650 -1.681099 3 6 0 0.448450 0.130903 0.044364 4 1 0 0.449616 0.826705 0.892073 5 6 0 -0.933014 0.184767 -0.607042 6 1 0 -0.899731 -0.361920 -1.559589 7 1 0 -1.662290 -0.305126 0.052692 8 8 0 -1.279001 1.549745 -0.811194 9 1 0 -2.126114 1.566043 -1.298960 10 6 0 0.623747 -1.259182 0.643243 11 8 0 0.485633 -1.516478 1.826109 12 8 0 0.915381 -2.177730 -0.288868 13 1 0 0.988742 -3.058954 0.163383 14 1 0 2.399563 0.492778 -0.450439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021901 0.000000 3 C 1.458528 2.043675 0.000000 4 H 2.091078 2.943138 1.096700 0.000000 5 C 2.458765 2.689332 1.528292 2.138012 0.000000 6 H 2.628857 2.426780 2.152471 3.040429 1.098781 7 H 3.392138 3.621852 2.155323 2.538848 1.098675 8 O 2.944734 3.371014 2.393570 2.532197 1.422866 9 H 3.775119 4.031784 3.239217 3.461449 1.951963 10 C 2.517335 2.733695 1.523720 2.107880 2.464083 11 O 3.554748 3.909492 2.426904 2.522741 3.290443 12 O 2.836370 2.549092 2.378835 3.261623 3.016486 13 H 3.778861 3.502733 3.237479 3.989986 3.848172 14 H 1.022415 1.638920 2.045146 2.390844 3.350442 6 7 8 9 10 6 H 0.000000 7 H 1.784425 0.000000 8 O 2.087679 2.081767 0.000000 9 H 2.299779 2.354436 0.977641 0.000000 10 C 2.824630 2.546554 3.691328 4.394973 0.000000 11 O 3.836038 3.037426 4.412598 5.107760 1.218379 12 O 2.864704 3.204324 4.356857 4.928165 1.340751 13 H 3.716040 3.824107 5.228055 5.764666 1.898070 14 H 3.584140 4.169945 3.844366 4.727963 2.723788 11 12 13 14 11 O 0.000000 12 O 2.257225 0.000000 13 H 2.323147 0.993211 0.000000 14 H 3.589276 3.059496 3.870658 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481884 1.622317 -0.439801 2 1 0 0.278582 1.994608 0.489902 3 6 0 0.236557 0.184688 -0.458269 4 1 0 0.424792 -0.197045 -1.469011 5 6 0 1.180166 -0.539068 0.501656 6 1 0 1.137593 -0.046333 1.482838 7 1 0 0.848080 -1.579907 0.617677 8 8 0 2.494858 -0.489498 -0.040264 9 1 0 3.097593 -0.884887 0.620161 10 6 0 -1.186903 -0.233484 -0.110971 11 8 0 -1.825136 -1.066487 -0.730012 12 8 0 -1.647227 0.397668 0.978690 13 1 0 -2.563098 0.060377 1.162763 14 1 0 -0.155613 2.090692 -1.087532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2900493 1.7282596 1.5306570 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6307190426 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01799 SCF Done: E(RHF) = -396.870899224 A.U. after 10 cycles Convg = 0.5969D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826370 (a.u.) = -396.870899 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863060 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.72 -0.037 -5.06 3.37 -2.45 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.094 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.38 -0.019 -0.19 0.52 -0.18 6 O11 19.68 0.265 -4.25 2.74 -1.96 7 O12 19.59 -0.131 -7.88 2.85 -2.13 Added spheres: 19.47 0.023 -2.43 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870899224 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57218770D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625148182D-01 E2= -0.1593309884D+00 alpha-beta T2 = 0.2545073359D+00 E2= -0.8985965571D+00 beta-beta T2 = 0.4625148182D-01 E2= -0.1593309884D+00 ANorm= 0.1160607729D+01 E2 = -0.1217258534D+01 EUMP2 = -0.39808815775752D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000217125 -0.000004263 -0.000127518 2 1 -0.000040065 -0.000020813 -0.000026128 3 6 -0.000301602 0.000016549 0.000084328 4 1 0.000035638 -0.000019695 0.000033303 5 6 0.000088651 0.000127738 -0.000143702 6 1 -0.000048408 -0.000034626 0.000011216 7 1 0.000040749 0.000013005 0.000068468 8 8 -0.000015655 -0.000105115 0.000103767 9 1 0.000042764 -0.000017281 -0.000058388 10 6 0.000038073 0.000081004 0.000065451 11 8 0.000011318 0.000004028 -0.000023636 12 8 -0.000040504 -0.000133049 -0.000031311 13 1 0.000001833 0.000110429 -0.000016467 14 1 -0.000029917 -0.000017910 0.000060615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301602 RMS 0.000084593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149151 RMS 0.000048903 Search for a local minimum. Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 Eigenvalues --- 0.00074 0.00419 0.00633 0.00994 0.01684 Eigenvalues --- 0.03610 0.05011 0.05182 0.05724 0.05865 Eigenvalues --- 0.06024 0.06577 0.11118 0.13564 0.15065 Eigenvalues --- 0.16271 0.16677 0.16840 0.17681 0.18977 Eigenvalues --- 0.24263 0.24488 0.26837 0.30662 0.31160 Eigenvalues --- 0.34743 0.34877 0.35224 0.40159 0.42430 Eigenvalues --- 0.46684 0.47818 0.47928 0.54586 0.55549 Eigenvalues --- 0.859801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44032997D-06. Quartic linear search produced a step of 0.51052. Iteration 1 RMS(Cart)= 0.00280014 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93111 0.00002 0.00000 0.00003 0.00003 1.93114 R2 2.75622 0.00015 0.00000 0.00056 0.00057 2.75678 R3 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 R4 2.07246 0.00001 0.00000 0.00004 0.00004 2.07250 R5 2.88805 -0.00008 0.00000 -0.00038 -0.00039 2.88766 R6 2.87941 -0.00006 0.00000 -0.00014 -0.00014 2.87927 R7 2.07640 0.00001 0.00000 0.00004 0.00004 2.07643 R8 2.07620 0.00001 0.00000 0.00004 0.00004 2.07624 R9 2.68883 -0.00014 0.00000 -0.00041 -0.00042 2.68841 R10 1.84747 -0.00001 0.00000 -0.00001 -0.00001 1.84746 R11 2.30240 -0.00003 0.00000 -0.00001 -0.00001 2.30239 R12 2.53365 0.00005 0.00000 0.00018 0.00018 2.53384 R13 1.87690 -0.00011 0.00000 -0.00029 -0.00029 1.87660 A1 1.91468 -0.00002 0.00001 -0.00047 -0.00046 1.91422 A2 1.86025 0.00006 0.00001 0.00015 0.00017 1.86042 A3 1.91627 -0.00011 0.00000 -0.00094 -0.00095 1.91532 A4 1.90274 0.00000 0.00000 -0.00001 -0.00002 1.90273 A5 1.93369 0.00007 0.00001 0.00049 0.00050 1.93419 A6 2.00949 -0.00009 -0.00002 -0.00049 -0.00051 2.00898 A7 1.88395 0.00002 0.00001 0.00051 0.00053 1.88448 A8 1.84926 0.00001 0.00000 -0.00023 -0.00023 1.84903 A9 1.87934 -0.00001 0.00001 -0.00024 -0.00024 1.87910 A10 1.90137 0.00003 0.00001 0.00025 0.00026 1.90163 A11 1.90535 -0.00008 -0.00001 -0.00088 -0.00089 1.90446 A12 1.89101 0.00004 0.00000 0.00036 0.00036 1.89137 A13 1.89528 0.00001 0.00000 -0.00004 -0.00004 1.89525 A14 1.93936 0.00000 0.00000 0.00023 0.00024 1.93960 A15 1.93104 0.00000 0.00000 0.00005 0.00005 1.93109 A16 1.87368 -0.00004 0.00000 -0.00019 -0.00019 1.87349 A17 2.16663 0.00003 0.00001 -0.00008 -0.00007 2.16656 A18 1.95713 -0.00004 -0.00001 0.00019 0.00019 1.95731 A19 2.15908 0.00001 0.00000 -0.00012 -0.00013 2.15895 A20 1.88321 -0.00004 0.00000 -0.00033 -0.00033 1.88288 D1 3.10795 -0.00003 -0.00006 0.00307 0.00301 3.11096 D2 -1.10442 0.00003 -0.00004 0.00399 0.00394 -1.10048 D3 1.03320 0.00001 -0.00004 0.00369 0.00365 1.03685 D4 1.06915 -0.00003 -0.00008 0.00371 0.00363 1.07277 D5 3.13996 0.00003 -0.00006 0.00463 0.00456 -3.13866 D6 -1.00561 0.00002 -0.00006 0.00433 0.00427 -1.00134 D7 0.88202 -0.00002 0.00005 0.00014 0.00020 0.88222 D8 2.94909 -0.00003 0.00005 -0.00026 -0.00021 2.94888 D9 -1.22990 -0.00005 0.00004 -0.00050 -0.00046 -1.23036 D10 2.96418 0.00003 0.00006 0.00073 0.00079 2.96497 D11 -1.25194 0.00002 0.00006 0.00033 0.00039 -1.25156 D12 0.85225 0.00000 0.00005 0.00008 0.00014 0.85239 D13 -1.32964 0.00005 0.00007 0.00060 0.00066 -1.32897 D14 0.73743 0.00003 0.00007 0.00019 0.00026 0.73769 D15 2.84162 0.00001 0.00006 -0.00005 0.00001 2.84163 D16 2.35663 -0.00004 -0.00014 0.00539 0.00524 2.36188 D17 -0.81266 -0.00004 -0.00013 0.00497 0.00484 -0.80782 D18 0.25236 0.00001 -0.00012 0.00586 0.00574 0.25810 D19 -2.91693 0.00001 -0.00011 0.00545 0.00533 -2.91160 D20 -1.76006 -0.00001 -0.00014 0.00550 0.00536 -1.75470 D21 1.35384 -0.00002 -0.00013 0.00508 0.00495 1.35879 D22 3.05538 0.00001 -0.00012 0.00088 0.00077 3.05614 D23 0.96713 -0.00005 -0.00013 0.00020 0.00008 0.96720 D24 -1.13967 -0.00007 -0.00013 0.00006 -0.00007 -1.13973 D25 -3.11253 -0.00002 -0.00003 -0.00038 -0.00042 -3.11295 D26 0.00150 -0.00003 -0.00002 -0.00080 -0.00082 0.00068 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011587 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-3.167272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483649 0.532258 -0.901998 2 1 0 1.510211 -0.126658 -1.682662 3 6 0 0.448253 0.131270 0.044227 4 1 0 0.450208 0.826858 0.892137 5 6 0 -0.933093 0.185468 -0.606920 6 1 0 -0.900519 -0.361773 -1.559195 7 1 0 -1.661766 -0.304192 0.053689 8 8 0 -1.279146 1.550176 -0.811234 9 1 0 -2.126681 1.566149 -1.298267 10 6 0 0.622934 -1.258874 0.642961 11 8 0 0.479501 -1.517137 1.824977 12 8 0 0.920130 -2.176626 -0.288317 13 1 0 0.993047 -3.057609 0.164132 14 1 0 2.399985 0.487389 -0.450719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021916 0.000000 3 C 1.458827 2.043631 0.000000 4 H 2.091341 2.943194 1.096721 0.000000 5 C 2.459263 2.687821 1.528086 2.138241 0.000000 6 H 2.629725 2.425313 2.152496 3.040779 1.098800 7 H 3.392141 3.620480 2.154506 2.538248 1.098697 8 O 2.945747 3.369224 2.393536 2.532849 1.422646 9 H 3.776300 4.029931 3.239051 3.461904 1.951638 10 C 2.517118 2.734538 1.523646 2.107654 2.463646 11 O 3.555942 3.911436 2.426787 2.522967 3.287615 12 O 2.834115 2.548482 2.378999 3.261168 3.019177 13 H 3.776833 3.502653 3.237303 3.989205 3.849947 14 H 1.022418 1.639035 2.044761 2.391679 3.350368 6 7 8 9 10 6 H 0.000000 7 H 1.784435 0.000000 8 O 2.087667 2.081626 0.000000 9 H 2.299661 2.354168 0.977636 0.000000 10 C 2.824038 2.545293 3.690983 4.394259 0.000000 11 O 3.833007 3.032115 4.410312 5.104262 1.218374 12 O 2.867679 3.207673 4.358819 4.930661 1.340848 13 H 3.717927 3.826426 5.229329 5.766321 1.897817 14 H 3.583730 4.168794 3.846491 4.729986 2.720934 11 12 13 14 11 O 0.000000 12 O 2.257231 0.000000 13 H 2.322754 0.993056 0.000000 14 H 3.589593 3.051773 3.863227 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.480475 1.622406 -0.441882 2 1 0 0.279880 1.994616 0.488459 3 6 0 0.236787 0.184173 -0.458572 4 1 0 0.424909 -0.198481 -1.469010 5 6 0 1.180453 -0.537805 0.502307 6 1 0 1.137119 -0.044460 1.483171 7 1 0 0.848281 -1.578592 0.618753 8 8 0 2.495197 -0.488507 -0.038933 9 1 0 3.097490 -0.883500 0.622125 10 6 0 -1.186333 -0.234473 -0.110773 11 8 0 -1.822011 -1.072553 -0.725564 12 8 0 -1.649530 0.402189 0.974576 13 1 0 -2.565024 0.064371 1.158719 14 1 0 -0.160664 2.088798 -1.087450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2892256 1.7297297 1.5298403 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6414628238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01798 SCF Done: E(RHF) = -396.870895150 A.U. after 10 cycles Convg = 0.8096D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826367 (a.u.) = -396.870895 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863055 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.71 -0.037 -5.07 3.37 -2.45 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.095 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.39 -0.019 -0.19 0.52 -0.18 6 O11 19.67 0.265 -4.24 2.74 -1.95 7 O12 19.60 -0.131 -7.87 2.85 -2.13 Added spheres: 19.47 0.023 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870895150 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57171518D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625164122D-01 E2= -0.1593324095D+00 alpha-beta T2 = 0.2545047091D+00 E2= -0.8985973938D+00 beta-beta T2 = 0.4625164122D-01 E2= -0.1593324095D+00 ANorm= 0.1160606734D+01 E2 = -0.1217262213D+01 EUMP2 = -0.39808815736310D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013973 0.000004400 -0.000000637 2 1 0.000008411 -0.000018453 -0.000007555 3 6 0.000001165 0.000005858 -0.000013659 4 1 -0.000013287 -0.000005614 0.000012774 5 6 0.000029858 0.000009560 -0.000026507 6 1 -0.000029646 -0.000020984 0.000007994 7 1 -0.000000384 0.000025925 0.000023116 8 8 -0.000025387 -0.000012115 0.000054309 9 1 0.000033805 0.000011271 -0.000064152 10 6 -0.000008367 -0.000038308 0.000031040 11 8 0.000033025 0.000024418 -0.000020384 12 8 -0.000045685 0.000004638 0.000000119 13 1 -0.000006687 -0.000000775 0.000013701 14 1 0.000009205 0.000010176 -0.000010161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064152 RMS 0.000022843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041252 RMS 0.000014806 Search for a local minimum. Step number 17 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 17 16 Trust test=-1.25D+00 RLast= 1.62D-02 DXMaxT set to 2.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.79235. Iteration 1 RMS(Cart)= 0.00221835 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93114 0.00001 -0.00002 0.00000 -0.00002 1.93112 R2 2.75678 0.00003 -0.00045 0.00000 -0.00045 2.75634 R3 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 R4 2.07250 0.00001 -0.00003 0.00000 -0.00003 2.07247 R5 2.88766 0.00000 0.00031 0.00000 0.00031 2.88797 R6 2.87927 0.00001 0.00011 0.00000 0.00011 2.87938 R7 2.07643 0.00000 -0.00003 0.00000 -0.00003 2.07640 R8 2.07624 0.00000 -0.00003 0.00000 -0.00003 2.07620 R9 2.68841 -0.00001 0.00033 0.00000 0.00033 2.68874 R10 1.84746 0.00001 0.00001 0.00000 0.00001 1.84747 R11 2.30239 -0.00003 0.00001 0.00000 0.00001 2.30240 R12 2.53384 -0.00001 -0.00015 0.00000 -0.00015 2.53369 R13 1.87660 0.00000 0.00023 0.00000 0.00023 1.87684 A1 1.91422 0.00001 0.00037 0.00000 0.00037 1.91459 A2 1.86042 -0.00001 -0.00013 0.00000 -0.00013 1.86029 A3 1.91532 0.00002 0.00075 0.00000 0.00075 1.91607 A4 1.90273 0.00000 0.00001 0.00000 0.00001 1.90274 A5 1.93419 -0.00001 -0.00040 0.00000 -0.00040 1.93379 A6 2.00898 0.00001 0.00040 0.00000 0.00040 2.00938 A7 1.88448 0.00000 -0.00042 0.00000 -0.00042 1.88406 A8 1.84903 0.00000 0.00019 0.00000 0.00019 1.84921 A9 1.87910 0.00000 0.00019 0.00000 0.00019 1.87929 A10 1.90163 0.00000 -0.00020 0.00000 -0.00020 1.90143 A11 1.90446 0.00001 0.00070 0.00000 0.00070 1.90517 A12 1.89137 -0.00001 -0.00029 0.00000 -0.00029 1.89108 A13 1.89525 0.00000 0.00003 0.00000 0.00003 1.89527 A14 1.93960 0.00000 -0.00019 0.00000 -0.00019 1.93941 A15 1.93109 0.00000 -0.00004 0.00000 -0.00004 1.93105 A16 1.87349 0.00001 0.00015 0.00000 0.00015 1.87364 A17 2.16656 0.00000 0.00006 0.00000 0.00006 2.16661 A18 1.95731 -0.00001 -0.00015 0.00000 -0.00015 1.95717 A19 2.15895 0.00001 0.00010 0.00000 0.00010 2.15905 A20 1.88288 0.00000 0.00026 0.00000 0.00026 1.88314 D1 3.11096 0.00000 -0.00238 0.00000 -0.00238 3.10858 D2 -1.10048 0.00000 -0.00312 0.00000 -0.00312 -1.10360 D3 1.03685 0.00000 -0.00289 0.00000 -0.00289 1.03396 D4 1.07277 -0.00001 -0.00287 0.00000 -0.00287 1.06990 D5 -3.13866 -0.00001 -0.00362 0.00000 -0.00362 3.14090 D6 -1.00134 -0.00001 -0.00338 0.00000 -0.00338 -1.00472 D7 0.88222 0.00001 -0.00016 0.00000 -0.00016 0.88206 D8 2.94888 0.00001 0.00017 0.00000 0.00017 2.94905 D9 -1.23036 0.00001 0.00036 0.00000 0.00036 -1.23000 D10 2.96497 0.00001 -0.00063 0.00000 -0.00063 2.96434 D11 -1.25156 0.00001 -0.00031 0.00000 -0.00031 -1.25186 D12 0.85239 0.00001 -0.00011 0.00000 -0.00011 0.85228 D13 -1.32897 0.00001 -0.00053 0.00000 -0.00053 -1.32950 D14 0.73769 0.00001 -0.00020 0.00000 -0.00020 0.73748 D15 2.84163 0.00001 -0.00001 0.00000 -0.00001 2.84162 D16 2.36188 -0.00002 -0.00416 0.00000 -0.00416 2.35772 D17 -0.80782 -0.00002 -0.00383 0.00000 -0.00383 -0.81165 D18 0.25810 -0.00002 -0.00455 0.00000 -0.00455 0.25355 D19 -2.91160 -0.00002 -0.00423 0.00000 -0.00423 -2.91582 D20 -1.75470 -0.00002 -0.00425 0.00000 -0.00425 -1.75895 D21 1.35879 -0.00003 -0.00392 0.00000 -0.00392 1.35487 D22 3.05614 -0.00004 -0.00061 0.00000 -0.00061 3.05553 D23 0.96720 -0.00004 -0.00006 0.00000 -0.00006 0.96714 D24 -1.13973 -0.00003 0.00005 0.00000 0.00005 -1.13968 D25 -3.11295 0.00000 0.00033 0.00000 0.00033 -3.11262 D26 0.00068 0.00000 0.00065 0.00000 0.00065 0.00133 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009180 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-6.140664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483193 0.532686 -0.901888 2 1 0 1.512148 -0.127446 -1.681424 3 6 0 0.448409 0.130980 0.044335 4 1 0 0.449739 0.826737 0.892086 5 6 0 -0.933031 0.184913 -0.607017 6 1 0 -0.899895 -0.361890 -1.559507 7 1 0 -1.662181 -0.304932 0.052899 8 8 0 -1.279031 1.549834 -0.811203 9 1 0 -2.126232 1.566065 -1.298816 10 6 0 0.623578 -1.259118 0.643185 11 8 0 0.484359 -1.516614 1.825876 12 8 0 0.916367 -2.177501 -0.288756 13 1 0 0.989637 -3.058675 0.163537 14 1 0 2.399652 0.491659 -0.450496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021904 0.000000 3 C 1.458590 2.043666 0.000000 4 H 2.091133 2.943150 1.096704 0.000000 5 C 2.458868 2.689018 1.528249 2.138060 0.000000 6 H 2.629037 2.426475 2.152477 3.040502 1.098785 7 H 3.392138 3.621567 2.155153 2.538723 1.098680 8 O 2.944944 3.370643 2.393563 2.532332 1.422821 9 H 3.775364 4.031399 3.239183 3.461544 1.951896 10 C 2.517290 2.733870 1.523704 2.107833 2.463993 11 O 3.554996 3.909897 2.426880 2.522787 3.289856 12 O 2.835902 2.548962 2.378869 3.261529 3.017045 13 H 3.778439 3.502714 3.237442 3.989825 3.848541 14 H 1.022416 1.638944 2.045066 2.391017 3.350428 6 7 8 9 10 6 H 0.000000 7 H 1.784427 0.000000 8 O 2.087676 2.081738 0.000000 9 H 2.299755 2.354380 0.977640 0.000000 10 C 2.824507 2.546292 3.691257 4.394824 0.000000 11 O 3.835410 3.036323 4.412124 5.107034 1.218378 12 O 2.865320 3.205020 4.357264 4.928683 1.340771 13 H 3.716431 3.824589 5.228320 5.765010 1.898017 14 H 3.584056 4.169707 3.844808 4.728385 2.723196 11 12 13 14 11 O 0.000000 12 O 2.257226 0.000000 13 H 2.323065 0.993179 0.000000 14 H 3.589342 3.057893 3.869115 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481592 1.622333 -0.440243 2 1 0 0.278852 1.994612 0.489591 3 6 0 0.236605 0.184578 -0.458333 4 1 0 0.424816 -0.197352 -1.469009 5 6 0 1.180225 -0.538804 0.501795 6 1 0 1.137495 -0.045935 1.482908 7 1 0 0.848121 -1.579631 0.617911 8 8 0 2.494928 -0.489294 -0.039984 9 1 0 3.097571 -0.884596 0.620575 10 6 0 -1.186784 -0.233690 -0.110929 11 8 0 -1.824488 -1.067753 -0.729085 12 8 0 -1.647705 0.398616 0.977836 13 1 0 -2.563498 0.061218 1.161925 14 1 0 -0.156662 2.090293 -1.087529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2898770 1.7285647 1.5304875 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6329416605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01799 SCF Done: E(RHF) = -396.870898461 A.U. after 10 cycles Convg = 0.6218D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826369 (a.u.) = -396.870898 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863059 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.72 -0.037 -5.06 3.37 -2.45 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.094 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.38 -0.019 -0.19 0.52 -0.18 6 O11 19.68 0.265 -4.25 2.74 -1.95 7 O12 19.59 -0.131 -7.88 2.85 -2.13 Added spheres: 19.47 0.023 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870898461 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57209166D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625151638D-01 E2= -0.1593312853D+00 alpha-beta T2 = 0.2545067977D+00 E2= -0.8985967390D+00 beta-beta T2 = 0.4625151638D-01 E2= -0.1593312853D+00 ANorm= 0.1160607526D+01 E2 = -0.1217259310D+01 EUMP2 = -0.39808815777109D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000174963 -0.000002525 -0.000101186 2 1 -0.000030019 -0.000020285 -0.000022253 3 6 -0.000238768 0.000014338 0.000063924 4 1 0.000025487 -0.000016785 0.000029030 5 6 0.000076440 0.000103333 -0.000119519 6 1 -0.000044518 -0.000031799 0.000010546 7 1 0.000032193 0.000015678 0.000059061 8 8 -0.000017629 -0.000085737 0.000093463 9 1 0.000040901 -0.000011353 -0.000059591 10 6 0.000027960 0.000055629 0.000058392 11 8 0.000016461 0.000008763 -0.000022699 12 8 -0.000041744 -0.000104491 -0.000024891 13 1 0.000000074 0.000087341 -0.000010205 14 1 -0.000021798 -0.000012106 0.000045929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238768 RMS 0.000068672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124119 RMS 0.000039338 Search for a local minimum. Step number 18 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 17 16 18 Eigenvalues --- 0.00075 0.00407 0.00595 0.00765 0.01693 Eigenvalues --- 0.03342 0.05093 0.05287 0.05741 0.05886 Eigenvalues --- 0.06069 0.06662 0.11186 0.13620 0.15529 Eigenvalues --- 0.16409 0.16730 0.17051 0.17801 0.18842 Eigenvalues --- 0.24345 0.24638 0.27088 0.30742 0.31857 Eigenvalues --- 0.34749 0.34881 0.35288 0.39401 0.42465 Eigenvalues --- 0.46510 0.47968 0.48119 0.54273 0.55499 Eigenvalues --- 0.868351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10411148D-05. Quartic linear search produced a step of -0.57911. Iteration 1 RMS(Cart)= 0.01739779 RMS(Int)= 0.00026823 Iteration 2 RMS(Cart)= 0.00028434 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93112 0.00002 0.00000 -0.00022 -0.00022 1.93090 R2 2.75634 0.00012 -0.00007 0.00179 0.00172 2.75806 R3 1.93209 0.00000 0.00000 -0.00003 -0.00003 1.93206 R4 2.07247 0.00001 0.00000 -0.00013 -0.00014 2.07233 R5 2.88797 -0.00007 0.00005 -0.00103 -0.00099 2.88699 R6 2.87938 -0.00005 0.00002 -0.00059 -0.00057 2.87881 R7 2.07640 0.00001 0.00000 -0.00037 -0.00038 2.07603 R8 2.07620 0.00001 0.00000 0.00038 0.00038 2.07658 R9 2.68874 -0.00011 0.00005 -0.00074 -0.00069 2.68805 R10 1.84747 0.00000 0.00000 -0.00019 -0.00019 1.84728 R11 2.30240 -0.00003 0.00000 0.00006 0.00006 2.30246 R12 2.53369 0.00004 -0.00002 0.00112 0.00110 2.53479 R13 1.87684 -0.00009 0.00004 -0.00068 -0.00064 1.87619 A1 1.91459 -0.00001 0.00006 -0.00032 -0.00026 1.91433 A2 1.86029 0.00005 -0.00002 0.00099 0.00097 1.86126 A3 1.91607 -0.00009 0.00011 -0.00271 -0.00260 1.91348 A4 1.90274 0.00000 0.00000 -0.00096 -0.00097 1.90178 A5 1.93379 0.00006 -0.00006 0.00221 0.00215 1.93595 A6 2.00938 -0.00007 0.00006 -0.00471 -0.00465 2.00474 A7 1.88406 0.00001 -0.00006 0.00196 0.00189 1.88595 A8 1.84921 0.00001 0.00003 0.00017 0.00020 1.84941 A9 1.87929 0.00000 0.00003 0.00163 0.00166 1.88095 A10 1.90143 0.00002 -0.00003 0.00069 0.00066 1.90209 A11 1.90517 -0.00006 0.00011 -0.00147 -0.00137 1.90380 A12 1.89108 0.00003 -0.00004 0.00059 0.00054 1.89162 A13 1.89527 0.00001 0.00000 -0.00034 -0.00034 1.89494 A14 1.93941 0.00000 -0.00003 0.00072 0.00069 1.94010 A15 1.93105 0.00000 -0.00001 -0.00021 -0.00021 1.93084 A16 1.87364 -0.00003 0.00002 0.00016 0.00018 1.87382 A17 2.16661 0.00003 0.00001 0.00219 0.00219 2.16881 A18 1.95717 -0.00004 -0.00002 -0.00173 -0.00176 1.95541 A19 2.15905 0.00001 0.00002 -0.00037 -0.00036 2.15869 A20 1.88314 -0.00003 0.00004 -0.00003 0.00001 1.88315 D1 3.10858 -0.00003 -0.00036 -0.02018 -0.02054 3.08804 D2 -1.10360 0.00002 -0.00047 -0.01705 -0.01752 -1.12112 D3 1.03396 0.00001 -0.00044 -0.01663 -0.01707 1.01688 D4 1.06990 -0.00003 -0.00044 -0.01961 -0.02005 1.04985 D5 3.14090 0.00002 -0.00055 -0.01648 -0.01703 3.12387 D6 -1.00472 0.00001 -0.00051 -0.01607 -0.01659 -1.02131 D7 0.88206 -0.00001 -0.00002 -0.00375 -0.00377 0.87829 D8 2.94905 -0.00002 0.00003 -0.00461 -0.00458 2.94446 D9 -1.23000 -0.00004 0.00006 -0.00538 -0.00533 -1.23533 D10 2.96434 0.00003 -0.00010 -0.00242 -0.00251 2.96183 D11 -1.25186 0.00001 -0.00005 -0.00328 -0.00333 -1.25519 D12 0.85228 0.00000 -0.00002 -0.00405 -0.00407 0.84821 D13 -1.32950 0.00004 -0.00008 -0.00044 -0.00052 -1.33002 D14 0.73748 0.00003 -0.00003 -0.00130 -0.00134 0.73615 D15 2.84162 0.00001 0.00000 -0.00208 -0.00208 2.83954 D16 2.35772 -0.00004 -0.00063 -0.03672 -0.03735 2.32037 D17 -0.81165 -0.00004 -0.00058 -0.03351 -0.03409 -0.84575 D18 0.25355 0.00000 -0.00069 -0.03277 -0.03346 0.22009 D19 -2.91582 0.00000 -0.00064 -0.02956 -0.03020 -2.94602 D20 -1.75895 -0.00001 -0.00064 -0.03586 -0.03651 -1.79546 D21 1.35487 -0.00002 -0.00060 -0.03265 -0.03325 1.32162 D22 3.05553 0.00000 -0.00009 -0.03345 -0.03354 3.02199 D23 0.96714 -0.00005 -0.00001 -0.03510 -0.03511 0.93203 D24 -1.13968 -0.00006 0.00001 -0.03501 -0.03500 -1.17468 D25 -3.11262 -0.00002 0.00005 -0.00663 -0.00658 -3.11920 D26 0.00133 -0.00002 0.00010 -0.00339 -0.00330 -0.00196 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.080642 0.001800 NO RMS Displacement 0.017384 0.001200 NO Predicted change in Energy=-4.002146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483185 0.534094 -0.900048 2 1 0 1.525235 -0.136155 -1.670142 3 6 0 0.446414 0.132234 0.045340 4 1 0 0.448440 0.827601 0.893314 5 6 0 -0.934792 0.183160 -0.605526 6 1 0 -0.900751 -0.361298 -1.559098 7 1 0 -1.661207 -0.311468 0.054170 8 8 0 -1.286585 1.546890 -0.805182 9 1 0 -2.117759 1.561451 -1.319500 10 6 0 0.628000 -1.257387 0.642616 11 8 0 0.527033 -1.512332 1.829770 12 8 0 0.883795 -2.179633 -0.297200 13 1 0 0.969793 -3.059662 0.154333 14 1 0 2.395914 0.509206 -0.440034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021786 0.000000 3 C 1.459501 2.044203 0.000000 4 H 2.091170 2.942724 1.096632 0.000000 5 C 2.460997 2.699463 1.527727 2.138962 0.000000 6 H 2.630442 2.438940 2.152359 3.041073 1.098586 7 H 3.393038 3.627313 2.153838 2.540129 1.098880 8 O 2.950658 3.389267 2.393309 2.532307 1.422456 9 H 3.768049 4.034380 3.237350 3.467053 1.951629 10 C 2.514072 2.722323 1.523403 2.107669 2.464823 11 O 3.543162 3.890971 2.428021 2.521590 3.307914 12 O 2.843767 2.544055 2.377680 3.263482 2.997518 13 H 3.780262 3.490576 3.236357 3.991080 3.836760 14 H 1.022402 1.639432 2.044075 2.381564 3.350715 6 7 8 9 10 6 H 0.000000 7 H 1.784211 0.000000 8 O 2.087688 2.081423 0.000000 9 H 2.288116 2.367115 0.977540 0.000000 10 C 2.826234 2.545880 3.691304 4.397151 0.000000 11 O 3.853294 3.063205 4.426175 5.134293 1.218411 12 O 2.843120 3.176560 4.342300 4.904093 1.341351 13 H 3.703505 3.805886 5.218452 5.749769 1.898273 14 H 3.588604 4.168690 3.843295 4.717406 2.723692 11 12 13 14 11 O 0.000000 12 O 2.257558 0.000000 13 H 2.323221 0.992839 0.000000 14 H 3.568101 3.088164 3.888947 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.478239 1.626778 -0.426269 2 1 0 0.259596 1.992593 0.502398 3 6 0 0.236754 0.187724 -0.457129 4 1 0 0.422054 -0.183033 -1.472415 5 6 0 1.181611 -0.544516 0.494196 6 1 0 1.142686 -0.060181 1.479486 7 1 0 0.846681 -1.585497 0.602444 8 8 0 2.494498 -0.494598 -0.050979 9 1 0 3.102324 -0.867804 0.617489 10 6 0 -1.186839 -0.230406 -0.111720 11 8 0 -1.842205 -1.030456 -0.755881 12 8 0 -1.628590 0.363899 1.006707 13 1 0 -2.547882 0.033914 1.184865 14 1 0 -0.151918 2.094990 -1.081240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2896265 1.7211842 1.5368576 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6304128395 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01804 SCF Done: E(RHF) = -396.870895595 A.U. after 12 cycles Convg = 0.4510D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826473 (a.u.) = -396.870896 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863059 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.88 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.80 -0.037 -5.04 3.38 -2.46 2 C3 7.00 -0.059 -0.29 1.06 -0.71 3 C5 26.30 -0.094 -1.23 3.42 -2.32 4 O8 18.07 0.035 -6.62 2.55 -1.85 5 C10 2.36 -0.019 -0.18 0.53 -0.17 6 O11 19.75 0.265 -4.25 2.75 -1.96 7 O12 19.54 -0.131 -7.85 2.84 -2.13 Added spheres: 19.46 0.021 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870895595 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57483504D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625111498D-01 E2= -0.1593268935D+00 alpha-beta T2 = 0.2545193479D+00 E2= -0.8986082519D+00 beta-beta T2 = 0.4625111498D-01 E2= -0.1593268935D+00 ANorm= 0.1160612587D+01 E2 = -0.1217262039D+01 EUMP2 = -0.39808815763396D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000111883 0.000077292 0.000232241 2 1 -0.000030082 -0.000020560 -0.000134278 3 6 0.000090598 -0.000122418 0.000032588 4 1 -0.000055035 0.000090809 -0.000065262 5 6 0.000047852 -0.000082109 0.000024336 6 1 -0.000011614 -0.000003392 -0.000013754 7 1 -0.000042735 -0.000000611 -0.000042159 8 8 -0.000042941 0.000047682 0.000041739 9 1 0.000008867 0.000059639 -0.000067473 10 6 0.000120410 -0.000170112 0.000131007 11 8 0.000002111 0.000050010 -0.000187321 12 8 -0.000075592 0.000247513 0.000093844 13 1 -0.000016526 -0.000129393 0.000062955 14 1 0.000116570 -0.000044351 -0.000108464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247513 RMS 0.000095302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202931 RMS 0.000070708 Search for a local minimum. Step number 19 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 17 16 19 18 Trust test=-3.43D-02 RLast= 1.13D-01 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00062 0.00408 0.00609 0.00770 0.01699 Eigenvalues --- 0.03287 0.05128 0.05333 0.05772 0.05912 Eigenvalues --- 0.06075 0.06769 0.11199 0.13694 0.15768 Eigenvalues --- 0.16446 0.16764 0.17429 0.17967 0.19603 Eigenvalues --- 0.24379 0.24792 0.27212 0.30792 0.32399 Eigenvalues --- 0.34750 0.34887 0.35318 0.39607 0.42480 Eigenvalues --- 0.46047 0.47991 0.48323 0.54336 0.55481 Eigenvalues --- 0.875111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.70556314D-07. Quartic linear search produced a step of -0.63647. Iteration 1 RMS(Cart)= 0.01120429 RMS(Int)= 0.00010479 Iteration 2 RMS(Cart)= 0.00011347 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93090 0.00010 0.00014 0.00002 0.00016 1.93105 R2 2.75806 -0.00001 -0.00110 0.00024 -0.00085 2.75721 R3 1.93206 0.00006 0.00002 -0.00004 -0.00002 1.93204 R4 2.07233 0.00001 0.00009 0.00005 0.00014 2.07247 R5 2.88699 0.00007 0.00063 -0.00024 0.00039 2.88737 R6 2.87881 0.00004 0.00036 0.00001 0.00037 2.87918 R7 2.07603 0.00001 0.00024 0.00001 0.00025 2.07628 R8 2.07658 0.00000 -0.00024 0.00005 -0.00019 2.07639 R9 2.68805 0.00011 0.00044 -0.00022 0.00022 2.68827 R10 1.84728 0.00003 0.00012 0.00000 0.00012 1.84741 R11 2.30246 -0.00020 -0.00004 -0.00005 -0.00009 2.30238 R12 2.53479 -0.00019 -0.00070 0.00008 -0.00062 2.53417 R13 1.87619 0.00014 0.00041 -0.00011 0.00030 1.87649 A1 1.91433 0.00002 0.00017 -0.00010 0.00006 1.91439 A2 1.86126 -0.00007 -0.00062 0.00019 -0.00043 1.86083 A3 1.91348 0.00020 0.00165 -0.00014 0.00152 1.91499 A4 1.90178 0.00002 0.00062 -0.00004 0.00058 1.90235 A5 1.93595 -0.00016 -0.00137 0.00015 -0.00122 1.93473 A6 2.00474 0.00008 0.00296 -0.00046 0.00250 2.00724 A7 1.88595 0.00001 -0.00121 0.00041 -0.00080 1.88516 A8 1.84941 -0.00002 -0.00012 0.00002 -0.00010 1.84931 A9 1.88095 0.00008 -0.00106 -0.00004 -0.00110 1.87986 A10 1.90209 -0.00001 -0.00042 0.00022 -0.00020 1.90188 A11 1.90380 0.00010 0.00087 -0.00044 0.00043 1.90423 A12 1.89162 -0.00007 -0.00034 0.00022 -0.00012 1.89150 A13 1.89494 -0.00003 0.00021 -0.00010 0.00012 1.89505 A14 1.94010 0.00002 -0.00044 0.00015 -0.00029 1.93981 A15 1.93084 -0.00001 0.00014 -0.00006 0.00008 1.93092 A16 1.87382 0.00010 -0.00012 0.00009 -0.00002 1.87380 A17 2.16881 0.00000 -0.00140 0.00011 -0.00129 2.16752 A18 1.95541 0.00000 0.00112 -0.00009 0.00103 1.95644 A19 2.15869 0.00000 0.00023 -0.00002 0.00021 2.15890 A20 1.88315 0.00002 0.00000 -0.00014 -0.00014 1.88301 D1 3.08804 0.00011 0.01307 0.00313 0.01620 3.10424 D2 -1.12112 0.00003 0.01115 0.00369 0.01484 -1.10628 D3 1.01688 0.00007 0.01087 0.00342 0.01429 1.03117 D4 1.04985 0.00007 0.01276 0.00304 0.01580 1.06565 D5 3.12387 -0.00001 0.01084 0.00361 0.01445 3.13832 D6 -1.02131 0.00002 0.01056 0.00333 0.01389 -1.00742 D7 0.87829 0.00002 0.00240 0.00106 0.00346 0.88176 D8 2.94446 0.00003 0.00292 0.00081 0.00373 2.94819 D9 -1.23533 0.00004 0.00339 0.00062 0.00401 -1.23132 D10 2.96183 -0.00005 0.00160 0.00136 0.00296 2.96478 D11 -1.25519 -0.00004 0.00212 0.00111 0.00322 -1.25197 D12 0.84821 -0.00003 0.00259 0.00091 0.00350 0.85171 D13 -1.33002 -0.00003 0.00033 0.00157 0.00190 -1.32812 D14 0.73615 -0.00002 0.00085 0.00132 0.00217 0.73831 D15 2.83954 -0.00001 0.00132 0.00112 0.00245 2.84199 D16 2.32037 0.00006 0.02377 -0.00041 0.02336 2.34373 D17 -0.84575 0.00002 0.02170 -0.00020 0.02150 -0.82425 D18 0.22009 0.00000 0.02130 -0.00011 0.02119 0.24128 D19 -2.94602 -0.00004 0.01922 0.00010 0.01932 -2.92670 D20 -1.79546 -0.00003 0.02324 -0.00057 0.02267 -1.77279 D21 1.32162 -0.00007 0.02116 -0.00036 0.02080 1.34242 D22 3.02199 -0.00008 0.02135 -0.00348 0.01786 3.03986 D23 0.93203 -0.00003 0.02235 -0.00398 0.01836 0.95039 D24 -1.17468 0.00000 0.02228 -0.00392 0.01836 -1.15632 D25 -3.11920 0.00004 0.00419 -0.00061 0.00358 -3.11562 D26 -0.00196 0.00000 0.00210 -0.00039 0.00170 -0.00026 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.050259 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-4.871564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483203 0.533583 -0.900387 2 1 0 1.514693 -0.128376 -1.678227 3 6 0 0.447411 0.131731 0.045381 4 1 0 0.449159 0.827064 0.893478 5 6 0 -0.933775 0.184379 -0.605875 6 1 0 -0.900666 -0.362489 -1.558251 7 1 0 -1.661757 -0.306632 0.054629 8 8 0 -1.281916 1.548602 -0.809368 9 1 0 -2.121698 1.563859 -1.309615 10 6 0 0.625253 -1.258405 0.643082 11 8 0 0.500437 -1.515517 1.827452 12 8 0 0.904589 -2.177750 -0.292396 13 1 0 0.983263 -3.058498 0.159415 14 1 0 2.398518 0.495148 -0.446507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021869 0.000000 3 C 1.459050 2.043911 0.000000 4 H 2.091251 2.943110 1.096704 0.000000 5 C 2.459769 2.691236 1.527933 2.138600 0.000000 6 H 2.630316 2.429643 2.152487 3.041059 1.098718 7 H 3.392460 3.622761 2.154259 2.538680 1.098779 8 O 2.946936 3.374640 2.393468 2.533165 1.422573 9 H 3.771504 4.027762 3.238413 3.464937 1.951762 10 C 2.515869 2.730668 1.523599 2.107816 2.464160 11 O 3.550457 3.904185 2.427347 2.522424 3.296618 12 O 2.838270 2.548075 2.378405 3.262303 3.009569 13 H 3.778382 3.499280 3.236928 3.990202 3.844081 14 H 1.022392 1.639226 2.044712 2.388667 3.350545 6 7 8 9 10 6 H 0.000000 7 H 1.784310 0.000000 8 O 2.087689 2.081505 0.000000 9 H 2.294244 2.360390 0.977605 0.000000 10 C 2.824351 2.546087 3.691367 4.395900 0.000000 11 O 3.841295 3.046208 4.417967 5.118528 1.218366 12 O 2.855960 3.194940 4.351295 4.918616 1.341024 13 H 3.710529 3.818360 5.224457 5.758907 1.898010 14 H 3.585545 4.168911 3.845391 4.724346 2.721512 11 12 13 14 11 O 0.000000 12 O 2.257354 0.000000 13 H 2.322984 0.992996 0.000000 14 H 3.579997 3.065935 3.872789 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.480253 1.623466 -0.436365 2 1 0 0.275082 1.993145 0.493935 3 6 0 0.236662 0.185062 -0.458395 4 1 0 0.423244 -0.193148 -1.470770 5 6 0 1.180694 -0.541139 0.498692 6 1 0 1.138733 -0.051825 1.481541 7 1 0 0.847670 -1.582151 0.611399 8 8 0 2.494859 -0.491152 -0.043700 9 1 0 3.099720 -0.875314 0.621337 10 6 0 -1.186821 -0.232493 -0.110979 11 8 0 -1.831697 -1.054125 -0.738253 12 8 0 -1.639988 0.386804 0.988773 13 1 0 -2.557276 0.052882 1.170760 14 1 0 -0.157550 2.091346 -1.084117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2907154 1.7257745 1.5329280 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6399702727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01796 SCF Done: E(RHF) = -396.870898244 A.U. after 12 cycles Convg = 0.3953D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826408 (a.u.) = -396.870898 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863060 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.92 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.75 -0.037 -5.06 3.37 -2.45 2 C3 7.02 -0.059 -0.29 1.06 -0.72 3 C5 26.32 -0.094 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.37 -0.019 -0.19 0.52 -0.17 6 O11 19.71 0.265 -4.25 2.74 -1.96 7 O12 19.57 -0.131 -7.86 2.85 -2.13 Added spheres: 19.46 0.022 -2.42 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870898244 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57332661D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625118855D-01 E2= -0.1593300006D+00 alpha-beta T2 = 0.2545090961D+00 E2= -0.8985999549D+00 beta-beta T2 = 0.4625118855D-01 E2= -0.1593300006D+00 ANorm= 0.1160608234D+01 E2 = -0.1217259956D+01 EUMP2 = -0.39808815820025D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026112 0.000043613 0.000011945 2 1 0.000005175 -0.000028452 -0.000033964 3 6 0.000028658 -0.000055981 0.000001490 4 1 -0.000026267 0.000017024 -0.000019457 5 6 -0.000008107 -0.000009021 0.000014928 6 1 -0.000012572 -0.000005844 0.000001845 7 1 -0.000009556 0.000005016 -0.000000376 8 8 -0.000027435 0.000024907 0.000052609 9 1 0.000030302 0.000014711 -0.000056668 10 6 0.000068785 -0.000024075 0.000038482 11 8 0.000000230 0.000013955 -0.000047892 12 8 -0.000062563 0.000059334 0.000035326 13 1 -0.000010271 -0.000037128 0.000024810 14 1 0.000049733 -0.000018059 -0.000023078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068785 RMS 0.000031846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058197 RMS 0.000022714 Search for a local minimum. Step number 20 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 17 16 19 18 20 Trust test= 8.81D-01 RLast= 4.32D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00052 0.00342 0.00408 0.00644 0.01700 Eigenvalues --- 0.03485 0.05146 0.05367 0.05777 0.05934 Eigenvalues --- 0.06122 0.06917 0.11171 0.13774 0.15796 Eigenvalues --- 0.16524 0.16798 0.17303 0.17823 0.19432 Eigenvalues --- 0.24570 0.24796 0.27222 0.30970 0.32678 Eigenvalues --- 0.34750 0.34883 0.35361 0.39496 0.42401 Eigenvalues --- 0.45105 0.48055 0.48362 0.54049 0.55486 Eigenvalues --- 0.872001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.65617306D-07. Quartic linear search produced a step of -0.68827. Iteration 1 RMS(Cart)= 0.00862962 RMS(Int)= 0.00006637 Iteration 2 RMS(Cart)= 0.00007165 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93105 0.00003 0.00005 0.00009 0.00013 1.93119 R2 2.75721 0.00004 -0.00060 0.00028 -0.00032 2.75688 R3 1.93204 0.00004 0.00003 0.00005 0.00008 1.93212 R4 2.07247 0.00000 0.00000 0.00007 0.00007 2.07254 R5 2.88737 0.00003 0.00041 -0.00011 0.00030 2.88768 R6 2.87918 0.00001 0.00014 0.00003 0.00016 2.87935 R7 2.07628 0.00000 0.00009 0.00009 0.00018 2.07646 R8 2.07639 0.00001 -0.00013 -0.00001 -0.00014 2.07625 R9 2.68827 0.00003 0.00032 -0.00022 0.00011 2.68838 R10 1.84741 0.00001 0.00005 0.00003 0.00007 1.84748 R11 2.30238 -0.00005 0.00002 -0.00005 -0.00004 2.30234 R12 2.53417 -0.00006 -0.00033 -0.00005 -0.00038 2.53378 R13 1.87649 0.00004 0.00024 -0.00010 0.00014 1.87663 A1 1.91439 0.00001 0.00014 -0.00023 -0.00010 1.91429 A2 1.86083 -0.00002 -0.00037 -0.00015 -0.00052 1.86030 A3 1.91499 0.00004 0.00074 -0.00029 0.00045 1.91544 A4 1.90235 0.00001 0.00027 0.00015 0.00042 1.90277 A5 1.93473 -0.00003 -0.00064 0.00012 -0.00052 1.93420 A6 2.00724 0.00002 0.00148 0.00035 0.00183 2.00907 A7 1.88516 -0.00001 -0.00075 0.00004 -0.00071 1.88445 A8 1.84931 -0.00001 -0.00007 -0.00022 -0.00029 1.84902 A9 1.87986 0.00002 -0.00039 -0.00047 -0.00086 1.87900 A10 1.90188 -0.00001 -0.00031 0.00009 -0.00022 1.90166 A11 1.90423 0.00004 0.00065 -0.00042 0.00023 1.90446 A12 1.89150 -0.00002 -0.00029 0.00019 -0.00010 1.89140 A13 1.89505 -0.00001 0.00015 0.00000 0.00016 1.89521 A14 1.93981 0.00001 -0.00028 0.00008 -0.00019 1.93962 A15 1.93092 0.00000 0.00009 0.00004 0.00013 1.93105 A16 1.87380 0.00002 -0.00011 -0.00017 -0.00028 1.87352 A17 2.16752 0.00000 -0.00062 -0.00035 -0.00097 2.16655 A18 1.95644 0.00000 0.00050 0.00032 0.00082 1.95726 A19 2.15890 -0.00001 0.00010 0.00000 0.00010 2.15901 A20 1.88301 0.00001 0.00009 -0.00021 -0.00011 1.88289 D1 3.10424 0.00002 0.00299 0.00488 0.00786 3.11210 D2 -1.10628 -0.00001 0.00184 0.00509 0.00694 -1.09935 D3 1.03117 0.00001 0.00192 0.00483 0.00675 1.03791 D4 1.06565 0.00002 0.00292 0.00537 0.00829 1.07394 D5 3.13832 -0.00001 0.00178 0.00558 0.00736 -3.13750 D6 -1.00742 0.00000 0.00186 0.00532 0.00717 -1.00024 D7 0.88176 0.00000 0.00021 0.00287 0.00308 0.88484 D8 2.94819 0.00001 0.00059 0.00269 0.00328 2.95147 D9 -1.23132 0.00002 0.00091 0.00260 0.00351 -1.22781 D10 2.96478 -0.00001 -0.00030 0.00315 0.00285 2.96763 D11 -1.25197 -0.00001 0.00007 0.00297 0.00304 -1.24893 D12 0.85171 0.00000 0.00039 0.00288 0.00327 0.85498 D13 -1.32812 -0.00001 -0.00095 0.00268 0.00173 -1.32639 D14 0.73831 -0.00001 -0.00057 0.00249 0.00192 0.74024 D15 2.84199 0.00000 -0.00025 0.00241 0.00215 2.84414 D16 2.34373 0.00001 0.00963 0.00970 0.01933 2.36306 D17 -0.82425 -0.00002 0.00867 0.00868 0.01735 -0.80690 D18 0.24128 -0.00001 0.00844 0.00946 0.01790 0.25918 D19 -2.92670 -0.00004 0.00748 0.00844 0.01592 -2.91078 D20 -1.77279 0.00000 0.00953 0.00974 0.01926 -1.75352 D21 1.34242 -0.00003 0.00857 0.00872 0.01728 1.35970 D22 3.03986 -0.00005 0.01079 0.00438 0.01518 3.05503 D23 0.95039 -0.00003 0.01153 0.00410 0.01563 0.96602 D24 -1.15632 -0.00002 0.01145 0.00401 0.01547 -1.14085 D25 -3.11562 0.00002 0.00206 0.00071 0.00278 -3.11284 D26 -0.00026 -0.00001 0.00110 -0.00031 0.00079 0.00053 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.041162 0.001800 NO RMS Displacement 0.008632 0.001200 NO Predicted change in Energy=-3.586348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483333 0.532772 -0.901576 2 1 0 1.509152 -0.125178 -1.683110 3 6 0 0.448155 0.131230 0.044733 4 1 0 0.450154 0.826456 0.892964 5 6 0 -0.933350 0.185503 -0.606088 6 1 0 -0.901643 -0.363629 -1.557320 7 1 0 -1.662284 -0.302189 0.055700 8 8 0 -1.278213 1.550119 -0.812894 9 1 0 -2.125376 1.565959 -1.300593 10 6 0 0.623002 -1.259197 0.642863 11 8 0 0.478655 -1.518171 1.824583 12 8 0 0.921146 -2.176271 -0.288740 13 1 0 0.994035 -3.057522 0.163225 14 1 0 2.399948 0.486817 -0.450935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021940 0.000000 3 C 1.458880 2.043747 0.000000 4 H 2.091431 2.943339 1.096740 0.000000 5 C 2.459322 2.687437 1.528094 2.138238 0.000000 6 H 2.630901 2.425822 2.152536 3.040978 1.098814 7 H 3.392409 3.621160 2.154513 2.537173 1.098704 8 O 2.944315 3.366497 2.393558 2.533948 1.422630 9 H 3.774847 4.026917 3.239045 3.462934 1.951646 10 C 2.517263 2.735217 1.523685 2.107694 2.463588 11 O 3.556359 3.912323 2.426792 2.523094 3.287009 12 O 2.833820 2.548922 2.378968 3.261078 3.019577 13 H 3.776694 3.503275 3.237308 3.989186 3.850177 14 H 1.022435 1.638997 2.044902 2.392303 3.350483 6 7 8 9 10 6 H 0.000000 7 H 1.784428 0.000000 8 O 2.087679 2.081588 0.000000 9 H 2.299292 2.354562 0.977643 0.000000 10 C 2.822656 2.546204 3.691355 4.394554 0.000000 11 O 3.830856 3.031696 4.411040 5.104857 1.218346 12 O 2.866623 3.210130 4.358658 4.930460 1.340821 13 H 3.716306 3.828766 5.229366 5.766287 1.897812 14 H 3.584389 4.169045 3.845841 4.729167 2.720752 11 12 13 14 11 O 0.000000 12 O 2.257218 0.000000 13 H 2.322785 0.993069 0.000000 14 H 3.590171 3.050442 3.862139 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481387 1.621785 -0.442136 2 1 0 0.282352 1.993922 0.488595 3 6 0 0.236677 0.183674 -0.458937 4 1 0 0.424261 -0.199038 -1.469473 5 6 0 1.180089 -0.539102 0.501604 6 1 0 1.135359 -0.047531 1.483311 7 1 0 0.848754 -1.580399 0.615927 8 8 0 2.495299 -0.487727 -0.038265 9 1 0 3.097461 -0.882382 0.623123 10 6 0 -1.186623 -0.234157 -0.110727 11 8 0 -1.822572 -1.072581 -0.724715 12 8 0 -1.649407 0.403480 0.974193 13 1 0 -2.565003 0.066128 1.158757 14 1 0 -0.160303 2.088938 -1.086632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2908125 1.7296959 1.5296878 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6443365555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01798 SCF Done: E(RHF) = -396.870894069 A.U. after 12 cycles Convg = 0.2557D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826361 (a.u.) = -396.870894 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863054 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.94 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.71 -0.037 -5.07 3.37 -2.44 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.34 -0.095 -1.23 3.43 -2.33 4 O8 18.05 0.035 -6.63 2.55 -1.85 5 C10 2.39 -0.019 -0.19 0.52 -0.18 6 O11 19.67 0.265 -4.24 2.74 -1.95 7 O12 19.60 -0.131 -7.87 2.85 -2.13 Added spheres: 19.47 0.023 -2.43 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870894069 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57176671D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625185490D-01 E2= -0.1593327063D+00 alpha-beta T2 = 0.2545055615D+00 E2= -0.8985979964D+00 beta-beta T2 = 0.4625185490D-01 E2= -0.1593327063D+00 ANorm= 0.1160607286D+01 E2 = -0.1217263409D+01 EUMP2 = -0.39808815747778D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002749 -0.000023919 0.000004156 2 1 -0.000001596 -0.000013899 0.000011278 3 6 0.000030333 0.000024093 -0.000018873 4 1 -0.000000982 -0.000005303 0.000003898 5 6 0.000029331 0.000005256 -0.000041759 6 1 -0.000023575 -0.000005319 0.000006201 7 1 0.000018481 0.000014072 0.000023707 8 8 -0.000035864 -0.000005189 0.000053662 9 1 0.000036096 0.000006620 -0.000054043 10 6 -0.000045354 -0.000008214 -0.000020862 11 8 0.000040817 0.000020736 0.000020093 12 8 -0.000028761 -0.000026383 0.000001834 13 1 -0.000007760 0.000008011 0.000010619 14 1 -0.000013915 0.000009437 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054043 RMS 0.000023270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038505 RMS 0.000013435 Search for a local minimum. Step number 21 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 17 16 19 18 21 20 Trust test=-2.01D-01 RLast= 5.52D-02 DXMaxT set to 6.25D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.34374. Iteration 1 RMS(Cart)= 0.00296792 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93119 -0.00001 -0.00005 0.00000 -0.00005 1.93114 R2 2.75688 -0.00003 0.00011 0.00000 0.00011 2.75699 R3 1.93212 -0.00001 -0.00003 0.00000 -0.00003 1.93209 R4 2.07254 0.00000 -0.00002 0.00000 -0.00002 2.07252 R5 2.88768 -0.00001 -0.00010 0.00000 -0.00010 2.88757 R6 2.87935 0.00000 -0.00006 0.00000 -0.00006 2.87929 R7 2.07646 0.00000 -0.00006 0.00000 -0.00006 2.07640 R8 2.07625 0.00000 0.00005 0.00000 0.00005 2.07630 R9 2.68838 0.00000 -0.00004 0.00000 -0.00004 2.68834 R10 1.84748 0.00000 -0.00002 0.00000 -0.00002 1.84745 R11 2.30234 0.00001 0.00001 0.00000 0.00001 2.30235 R12 2.53378 0.00001 0.00013 0.00000 0.00013 2.53392 R13 1.87663 -0.00001 -0.00005 0.00000 -0.00005 1.87658 A1 1.91429 -0.00001 0.00003 0.00000 0.00003 1.91433 A2 1.86030 0.00001 0.00018 0.00000 0.00018 1.86048 A3 1.91544 -0.00001 -0.00015 0.00000 -0.00015 1.91529 A4 1.90277 0.00000 -0.00014 0.00000 -0.00014 1.90263 A5 1.93420 0.00000 0.00018 0.00000 0.00018 1.93438 A6 2.00907 0.00000 -0.00063 0.00000 -0.00063 2.00844 A7 1.88445 0.00001 0.00024 0.00000 0.00024 1.88469 A8 1.84902 0.00000 0.00010 0.00000 0.00010 1.84912 A9 1.87900 -0.00001 0.00029 0.00000 0.00029 1.87929 A10 1.90166 0.00000 0.00008 0.00000 0.00008 1.90174 A11 1.90446 -0.00002 -0.00008 0.00000 -0.00008 1.90438 A12 1.89140 0.00001 0.00004 0.00000 0.00004 1.89144 A13 1.89521 0.00000 -0.00005 0.00000 -0.00005 1.89515 A14 1.93962 0.00000 0.00007 0.00000 0.00007 1.93969 A15 1.93105 0.00000 -0.00004 0.00000 -0.00004 1.93100 A16 1.87352 0.00000 0.00010 0.00000 0.00010 1.87361 A17 2.16655 -0.00001 0.00033 0.00000 0.00033 2.16688 A18 1.95726 0.00002 -0.00028 0.00000 -0.00028 1.95698 A19 2.15901 0.00000 -0.00004 0.00000 -0.00004 2.15897 A20 1.88289 -0.00001 0.00004 0.00000 0.00004 1.88293 D1 3.11210 -0.00001 -0.00270 0.00000 -0.00270 3.10940 D2 -1.09935 0.00000 -0.00238 0.00000 -0.00238 -1.10173 D3 1.03791 -0.00001 -0.00232 0.00000 -0.00232 1.03560 D4 1.07394 -0.00001 -0.00285 0.00000 -0.00285 1.07109 D5 -3.13750 0.00000 -0.00253 0.00000 -0.00253 -3.14003 D6 -1.00024 -0.00001 -0.00247 0.00000 -0.00247 -1.00271 D7 0.88484 0.00000 -0.00106 0.00000 -0.00106 0.88378 D8 2.95147 0.00000 -0.00113 0.00000 -0.00113 2.95034 D9 -1.22781 0.00000 -0.00121 0.00000 -0.00121 -1.22901 D10 2.96763 0.00000 -0.00098 0.00000 -0.00098 2.96665 D11 -1.24893 0.00000 -0.00104 0.00000 -0.00104 -1.24997 D12 0.85498 0.00000 -0.00112 0.00000 -0.00112 0.85386 D13 -1.32639 0.00000 -0.00059 0.00000 -0.00059 -1.32699 D14 0.74024 0.00000 -0.00066 0.00000 -0.00066 0.73958 D15 2.84414 0.00000 -0.00074 0.00000 -0.00074 2.84340 D16 2.36306 -0.00003 -0.00664 0.00000 -0.00664 2.35641 D17 -0.80690 -0.00002 -0.00596 0.00000 -0.00596 -0.81286 D18 0.25918 -0.00003 -0.00615 0.00000 -0.00615 0.25303 D19 -2.91078 -0.00002 -0.00547 0.00000 -0.00547 -2.91625 D20 -1.75352 -0.00003 -0.00662 0.00000 -0.00662 -1.76015 D21 1.35970 -0.00002 -0.00594 0.00000 -0.00594 1.35376 D22 3.05503 -0.00003 -0.00522 0.00000 -0.00522 3.04982 D23 0.96602 -0.00004 -0.00537 0.00000 -0.00537 0.96065 D24 -1.14085 -0.00004 -0.00532 0.00000 -0.00532 -1.14617 D25 -3.11284 -0.00001 -0.00095 0.00000 -0.00095 -3.11380 D26 0.00053 0.00000 -0.00027 0.00000 -0.00027 0.00026 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014136 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-7.159340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483290 0.533049 -0.901167 2 1 0 1.511055 -0.126286 -1.681434 3 6 0 0.447901 0.131404 0.044958 4 1 0 0.449815 0.826668 0.893142 5 6 0 -0.933495 0.185120 -0.606012 6 1 0 -0.901307 -0.363235 -1.557637 7 1 0 -1.662104 -0.303710 0.055336 8 8 0 -1.279482 1.549603 -0.811681 9 1 0 -2.124129 1.565227 -1.303706 10 6 0 0.623774 -1.258923 0.642942 11 8 0 0.486135 -1.517249 1.825612 12 8 0 0.915460 -2.176785 -0.290029 13 1 0 0.990336 -3.057860 0.161897 14 1 0 2.399464 0.489676 -0.449407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021915 0.000000 3 C 1.458938 2.043803 0.000000 4 H 2.091369 2.943263 1.096728 0.000000 5 C 2.459476 2.688742 1.528039 2.138363 0.000000 6 H 2.630699 2.427130 2.152519 3.041006 1.098781 7 H 3.392427 3.621711 2.154426 2.537691 1.098730 8 O 2.945216 3.369299 2.393527 2.533679 1.422610 9 H 3.773711 4.027215 3.238839 3.463639 1.951686 10 C 2.516784 2.733653 1.523655 2.107736 2.463785 11 O 3.554344 3.909554 2.426983 2.522849 3.290320 12 O 2.835335 2.548586 2.378774 3.261511 3.016137 13 H 3.777266 3.501878 3.237178 3.989542 3.848082 14 H 1.022420 1.639076 2.044836 2.391053 3.350507 6 7 8 9 10 6 H 0.000000 7 H 1.784387 0.000000 8 O 2.087682 2.081559 0.000000 9 H 2.297551 2.356562 0.977630 0.000000 10 C 2.823239 2.546164 3.691359 4.395023 0.000000 11 O 3.834465 3.036690 4.413423 5.109576 1.218353 12 O 2.862942 3.204922 4.356130 4.926388 1.340891 13 H 3.714312 3.825197 5.227681 5.763750 1.897880 14 H 3.584790 4.169000 3.845690 4.727529 2.721011 11 12 13 14 11 O 0.000000 12 O 2.257264 0.000000 13 H 2.322854 0.993044 0.000000 14 H 3.586682 3.055763 3.865793 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481007 1.622322 -0.440303 2 1 0 0.279860 1.993702 0.490249 3 6 0 0.236674 0.184107 -0.458768 4 1 0 0.423914 -0.197154 -1.469903 5 6 0 1.180293 -0.539764 0.500656 6 1 0 1.136515 -0.048876 1.482712 7 1 0 0.848372 -1.580951 0.614520 8 8 0 2.495147 -0.488924 -0.040080 9 1 0 3.098234 -0.879921 0.622617 10 6 0 -1.186692 -0.233590 -0.110796 11 8 0 -1.825715 -1.066332 -0.729322 12 8 0 -1.646168 0.397886 0.979207 13 1 0 -2.562350 0.061726 1.162900 14 1 0 -0.159348 2.089663 -1.085967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2907630 1.7283452 1.5308017 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 196 basis functions, 308 primitive gaussians, 203 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6427381842 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C10 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] O8 [s] 8 OH * 0.00 1.00 1.850 C5 [s] 10 C * 0.00 1.00 1.925 C3 [s] O11 [d] O12 [s] 11 O * 0.00 1.00 1.750 C10 [d] 12 OH * 0.00 1.00 1.850 C10 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 219608689. Error on total polarization charges = 0.01797 SCF Done: E(RHF) = -396.870893000 A.U. after 10 cycles Convg = 0.7561D-08 -V/T = 2.0017 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -396.826378 (a.u.) = -396.870893 Total free energy in solution: with all non electrostatic terms (a.u.) = -396.863054 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -27.93 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 16.53 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.30 Total non electrostatic (kcal/mol) = 4.92 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 24.72 -0.037 -5.06 3.37 -2.45 2 C3 7.03 -0.059 -0.29 1.06 -0.72 3 C5 26.33 -0.095 -1.23 3.43 -2.32 4 O8 18.06 0.035 -6.63 2.55 -1.85 5 C10 2.38 -0.019 -0.19 0.52 -0.18 6 O11 19.68 0.265 -4.24 2.74 -1.96 7 O12 19.59 -0.131 -7.87 2.85 -2.13 Added spheres: 19.47 0.023 -2.43 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -396.870893000 a.u. -------------------------------------------------------------------- ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 196 NBasis= 196 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.57235014D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4625159959D-01 E2= -0.1593317111D+00 alpha-beta T2 = 0.2545067841D+00 E2= -0.8985987062D+00 beta-beta T2 = 0.4625159959D-01 E2= -0.1593317111D+00 ANorm= 0.1160607592D+01 E2 = -0.1217262128D+01 EUMP2 = -0.39808815512816D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 215201140. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003751 -0.000005272 -0.000023890 2 1 0.000010364 -0.000017061 0.000004407 3 6 0.000028251 -0.000002638 -0.000011021 4 1 -0.000009589 0.000002354 -0.000004513 5 6 0.000003493 0.000002037 -0.000001304 6 1 -0.000019762 -0.000005849 0.000004395 7 1 0.000008691 0.000010613 0.000015560 8 8 -0.000032272 0.000004611 0.000054767 9 1 0.000034157 0.000009258 -0.000055078 10 6 -0.000007172 -0.000016415 0.000000022 11 8 0.000028372 0.000021123 -0.000004059 12 8 -0.000040038 0.000005606 0.000014609 13 1 -0.000009255 -0.000007512 0.000014998 14 1 0.000008512 -0.000000855 -0.000008892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055078 RMS 0.000019068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041263 RMS 0.000011627 Search for a local minimum. Step number 22 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 17 16 19 18 21 22 20 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93114 -0.00001 0.00000 0.00000 0.00000 1.93114 R2 2.75699 0.00001 0.00000 0.00001 0.00001 2.75700 R3 1.93209 0.00001 0.00000 0.00000 0.00000 1.93210 R4 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R5 2.88757 0.00001 0.00000 0.00000 0.00000 2.88758 R6 2.87929 0.00000 0.00000 0.00000 0.00000 2.87929 R7 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R8 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R9 2.68834 0.00001 0.00000 0.00000 0.00000 2.68835 R10 1.84745 0.00000 0.00000 0.00000 0.00000 1.84745 R11 2.30235 -0.00001 0.00000 -0.00001 -0.00001 2.30235 R12 2.53392 -0.00001 0.00000 -0.00001 -0.00001 2.53391 R13 1.87658 0.00001 0.00000 0.00000 0.00000 1.87658 A1 1.91433 0.00001 0.00000 0.00000 0.00000 1.91433 A2 1.86048 -0.00001 0.00000 0.00000 0.00000 1.86048 A3 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A4 1.90263 0.00000 0.00000 0.00000 0.00000 1.90262 A5 1.93438 0.00000 0.00000 0.00000 0.00000 1.93439 A6 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A7 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A8 1.84912 0.00000 0.00000 0.00000 0.00000 1.84912 A9 1.87929 -0.00001 0.00000 0.00000 0.00000 1.87929 A10 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A11 1.90438 0.00001 0.00000 0.00000 0.00000 1.90438 A12 1.89144 0.00000 0.00000 0.00000 0.00000 1.89143 A13 1.89515 0.00000 0.00000 0.00000 0.00000 1.89515 A14 1.93969 0.00000 0.00000 0.00000 0.00000 1.93969 A15 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A16 1.87361 0.00001 0.00000 0.00000 0.00000 1.87362 A17 2.16688 -0.00001 0.00000 0.00000 0.00000 2.16688 A18 1.95698 0.00001 0.00000 0.00000 0.00000 1.95698 A19 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A20 1.88293 0.00000 0.00000 0.00000 0.00000 1.88293 D1 3.10940 -0.00001 0.00000 0.00000 0.00000 3.10939 D2 -1.10173 -0.00001 0.00000 0.00000 0.00000 -1.10173 D3 1.03560 -0.00001 0.00000 -0.00001 -0.00001 1.03559 D4 1.07109 -0.00001 0.00000 0.00000 0.00000 1.07109 D5 -3.14003 -0.00001 0.00000 0.00000 0.00000 -3.14004 D6 -1.00271 -0.00001 0.00000 0.00000 0.00000 -1.00271 D7 0.88378 0.00000 0.00000 0.00000 0.00000 0.88378 D8 2.95034 0.00000 0.00000 0.00000 0.00000 2.95034 D9 -1.22901 0.00000 0.00000 0.00000 0.00000 -1.22901 D10 2.96665 0.00000 0.00000 0.00000 0.00000 2.96665 D11 -1.24997 0.00000 0.00000 0.00000 0.00000 -1.24997 D12 0.85386 0.00000 0.00000 0.00000 0.00000 0.85386 D13 -1.32699 0.00000 0.00000 0.00000 0.00000 -1.32699 D14 0.73958 0.00000 0.00000 0.00000 0.00000 0.73957 D15 2.84340 0.00000 0.00000 0.00000 0.00000 2.84340 D16 2.35641 -0.00002 0.00000 -0.00001 -0.00001 2.35641 D17 -0.81286 -0.00002 0.00000 -0.00001 -0.00001 -0.81287 D18 0.25303 -0.00002 0.00000 -0.00001 -0.00001 0.25302 D19 -2.91625 -0.00002 0.00000 -0.00001 -0.00001 -2.91626 D20 -1.76015 -0.00001 0.00000 -0.00001 -0.00001 -1.76015 D21 1.35376 -0.00002 0.00000 -0.00001 -0.00001 1.35375 D22 3.04982 -0.00004 0.00000 -0.00002 -0.00002 3.04979 D23 0.96065 -0.00003 0.00000 -0.00002 -0.00002 0.96063 D24 -1.14617 -0.00003 0.00000 -0.00002 -0.00002 -1.14619 D25 -3.11380 0.00000 0.00000 0.00000 0.00000 -3.11380 D26 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.068184D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0219 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4589 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0224 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R5 R(3,5) 1.528 -DE/DX = 0.0 ! ! R6 R(3,10) 1.5237 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R9 R(5,8) 1.4226 -DE/DX = 0.0 ! ! R10 R(8,9) 0.9776 -DE/DX = 0.0 ! ! R11 R(10,11) 1.2184 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3409 -DE/DX = 0.0 ! ! R13 R(12,13) 0.993 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6829 -DE/DX = 0.0 ! ! A2 A(2,1,14) 106.5979 -DE/DX = 0.0 ! ! A3 A(3,1,14) 109.7379 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.0124 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.832 -DE/DX = 0.0 ! ! A6 A(1,3,10) 115.0752 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9848 -DE/DX = 0.0 ! ! A8 A(4,3,10) 105.9468 -DE/DX = 0.0 ! ! A9 A(5,3,10) 107.6755 -DE/DX = 0.0 ! ! A10 A(3,5,6) 108.9616 -DE/DX = 0.0 ! ! A11 A(3,5,7) 109.1128 -DE/DX = 0.0 ! ! A12 A(3,5,8) 108.3713 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.5843 -DE/DX = 0.0 ! ! A14 A(6,5,8) 111.1359 -DE/DX = 0.0 ! ! A15 A(7,5,8) 110.6384 -DE/DX = 0.0 ! ! A16 A(5,8,9) 107.3502 -DE/DX = 0.0 ! ! A17 A(3,10,11) 124.1532 -DE/DX = 0.0 ! ! A18 A(3,10,12) 112.1266 -DE/DX = 0.0 ! ! A19 A(11,10,12) 123.6999 -DE/DX = 0.0 ! ! A20 A(10,12,13) 107.8841 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 178.1553 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -63.1245 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 59.3353 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 61.3691 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -179.9107 -DE/DX = 0.0 ! ! D6 D(14,1,3,10) -57.451 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) 50.6368 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) 169.0422 -DE/DX = 0.0 ! ! D9 D(1,3,5,8) -70.4173 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 169.9765 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -71.6181 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 48.9224 -DE/DX = 0.0 ! ! D13 D(10,3,5,6) -76.0308 -DE/DX = 0.0 ! ! D14 D(10,3,5,7) 42.3745 -DE/DX = 0.0 ! ! D15 D(10,3,5,8) 162.915 -DE/DX = 0.0 ! ! D16 D(1,3,10,11) 135.0126 -DE/DX = 0.0 ! ! D17 D(1,3,10,12) -46.5737 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) 14.4975 -DE/DX = 0.0 ! ! D19 D(4,3,10,12) -167.0888 -DE/DX = 0.0 ! ! D20 D(5,3,10,11) -100.8489 -DE/DX = 0.0 ! ! D21 D(5,3,10,12) 77.5648 -DE/DX = 0.0 ! ! D22 D(3,5,8,9) 174.7415 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) 55.0412 -DE/DX = 0.0 ! ! D24 D(7,5,8,9) -65.6708 -DE/DX = 0.0 ! ! D25 D(3,10,12,13) -178.4074 -DE/DX = 0.0 ! ! D26 D(11,10,12,13) 0.0147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.483290 0.533049 -0.901167 2 1 0 1.511055 -0.126286 -1.681434 3 6 0 0.447901 0.131404 0.044958 4 1 0 0.449815 0.826668 0.893142 5 6 0 -0.933495 0.185120 -0.606012 6 1 0 -0.901307 -0.363235 -1.557637 7 1 0 -1.662104 -0.303710 0.055336 8 8 0 -1.279482 1.549603 -0.811681 9 1 0 -2.124129 1.565227 -1.303706 10 6 0 0.623774 -1.258923 0.642942 11 8 0 0.486135 -1.517249 1.825612 12 8 0 0.915460 -2.176785 -0.290029 13 1 0 0.990336 -3.057860 0.161897 14 1 0 2.399464 0.489676 -0.449407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021915 0.000000 3 C 1.458938 2.043803 0.000000 4 H 2.091369 2.943263 1.096728 0.000000 5 C 2.459476 2.688742 1.528039 2.138363 0.000000 6 H 2.630699 2.427130 2.152519 3.041006 1.098781 7 H 3.392427 3.621711 2.154426 2.537691 1.098730 8 O 2.945216 3.369299 2.393527 2.533679 1.422610 9 H 3.773711 4.027215 3.238839 3.463639 1.951686 10 C 2.516784 2.733653 1.523655 2.107736 2.463785 11 O 3.554344 3.909554 2.426983 2.522849 3.290320 12 O 2.835335 2.548586 2.378774 3.261511 3.016137 13 H 3.777266 3.501878 3.237178 3.989542 3.848082 14 H 1.022420 1.639076 2.044836 2.391053 3.350507 6 7 8 9 10 6 H 0.000000 7 H 1.784387 0.000000 8 O 2.087682 2.081559 0.000000 9 H 2.297551 2.356562 0.977630 0.000000 10 C 2.823239 2.546164 3.691359 4.395023 0.000000 11 O 3.834465 3.036690 4.413423 5.109576 1.218353 12 O 2.862942 3.204922 4.356130 4.926388 1.340891 13 H 3.714312 3.825197 5.227681 5.763750 1.897880 14 H 3.584790 4.169000 3.845690 4.727529 2.721011 11 12 13 14 11 O 0.000000 12 O 2.257264 0.000000 13 H 2.322854 0.993044 0.000000 14 H 3.586682 3.055763 3.865793 0.000000 Stoichiometry C3H7NO3 Framework group C1[X(C3H7NO3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.481007 1.622322 -0.440303 2 1 0 0.279860 1.993702 0.490249 3 6 0 0.236674 0.184107 -0.458768 4 1 0 0.423914 -0.197154 -1.469903 5 6 0 1.180293 -0.539764 0.500656 6 1 0 1.136515 -0.048876 1.482712 7 1 0 0.848372 -1.580951 0.614520 8 8 0 2.495147 -0.488924 -0.040080 9 1 0 3.098234 -0.879921 0.622617 10 6 0 -1.186692 -0.233590 -0.110796 11 8 0 -1.825715 -1.066332 -0.729322 12 8 0 -1.646168 0.397886 0.979207 13 1 0 -2.562350 0.061726 1.162900 14 1 0 -0.159348 2.089663 -1.085967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2907630 1.7283452 1.5308017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61415 -20.56106 -20.56086 -15.54857 -11.39583 Alpha occ. eigenvalues -- -11.28633 -11.27628 -1.46832 -1.36649 -1.36086 Alpha occ. eigenvalues -- -1.19361 -1.00917 -0.88649 -0.80796 -0.71841 Alpha occ. eigenvalues -- -0.71287 -0.67745 -0.66378 -0.64523 -0.61638 Alpha occ. eigenvalues -- -0.58363 -0.56549 -0.54827 -0.50244 -0.49036 Alpha occ. eigenvalues -- -0.47870 -0.45293 -0.40123 Alpha virt. eigenvalues -- 0.07364 0.08509 0.09281 0.09608 0.12352 Alpha virt. eigenvalues -- 0.12532 0.12625 0.13506 0.15613 0.16046 Alpha virt. eigenvalues -- 0.17820 0.18366 0.19431 0.22421 0.24162 Alpha virt. eigenvalues -- 0.24432 0.26947 0.28676 0.29653 0.30398 Alpha virt. eigenvalues -- 0.31324 0.32242 0.33592 0.34443 0.34788 Alpha virt. eigenvalues -- 0.35280 0.36139 0.36502 0.37496 0.37704 Alpha virt. eigenvalues -- 0.39868 0.40820 0.42174 0.43413 0.44495 Alpha virt. eigenvalues -- 0.45537 0.48251 0.48984 0.50008 0.51357 Alpha virt. eigenvalues -- 0.57816 0.60177 0.61979 0.68861 0.70616 Alpha virt. eigenvalues -- 0.72448 0.72935 0.74904 0.77113 0.82041 Alpha virt. eigenvalues -- 0.82169 0.85267 0.87725 0.88444 0.89487 Alpha virt. eigenvalues -- 0.91840 0.93814 0.96503 1.01239 1.03609 Alpha virt. eigenvalues -- 1.08309 1.08997 1.13315 1.21931 1.28512 Alpha virt. eigenvalues -- 1.29243 1.30347 1.33532 1.34528 1.37253 Alpha virt. eigenvalues -- 1.38577 1.42056 1.43317 1.45539 1.48434 Alpha virt. eigenvalues -- 1.50290 1.52925 1.56221 1.62559 1.63333 Alpha virt. eigenvalues -- 1.71249 1.73112 1.76449 1.77439 1.81388 Alpha virt. eigenvalues -- 1.82140 1.84481 1.86297 1.88665 1.90596 Alpha virt. eigenvalues -- 1.91877 1.94839 1.96051 2.00662 2.03804 Alpha virt. eigenvalues -- 2.06751 2.10120 2.16576 2.18442 2.20737 Alpha virt. eigenvalues -- 2.24050 2.26463 2.32789 2.36417 2.40652 Alpha virt. eigenvalues -- 2.43235 2.45632 2.55115 2.59818 2.64801 Alpha virt. eigenvalues -- 2.80046 2.82714 2.84855 2.86773 2.89430 Alpha virt. eigenvalues -- 2.91065 2.95605 2.98814 3.02689 3.04518 Alpha virt. eigenvalues -- 3.11408 3.12627 3.13842 3.23650 3.25708 Alpha virt. eigenvalues -- 3.29689 3.33526 3.34534 3.38229 3.42518 Alpha virt. eigenvalues -- 3.48907 3.50804 3.53719 3.57390 3.60052 Alpha virt. eigenvalues -- 3.62832 3.65735 3.72203 3.76335 3.95031 Alpha virt. eigenvalues -- 4.03300 4.10414 4.19149 4.23046 4.27992 Alpha virt. eigenvalues -- 4.40797 4.47303 4.54714 4.57997 4.70954 Alpha virt. eigenvalues -- 5.20987 5.34341 5.53854 5.59091 5.61474 Alpha virt. eigenvalues -- 5.70474 5.92971 5.95562 6.14517 6.21593 Alpha virt. eigenvalues -- 6.39288 24.91543 24.97027 24.99123 37.02143 Alpha virt. eigenvalues -- 51.57334 51.62305 51.70237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.801298 0.382033 0.055364 -0.043048 0.008055 -0.022397 2 H 0.382033 0.379100 0.024985 0.003609 -0.020579 0.002551 3 C 0.055364 0.024985 6.613890 0.498342 -0.525569 0.031377 4 H -0.043048 0.003609 0.498342 0.459224 -0.030475 0.004369 5 C 0.008055 -0.020579 -0.525569 -0.030475 5.688466 0.418942 6 H -0.022397 0.002551 0.031377 0.004369 0.418942 0.534308 7 H 0.011796 0.000165 -0.100023 -0.003401 0.454180 -0.037957 8 O 0.015572 0.001043 -0.194169 0.001529 0.231681 -0.040987 9 H -0.001822 0.000068 0.011738 0.000117 -0.004828 -0.002144 10 C -0.088224 -0.019730 -0.223622 -0.085424 0.030799 -0.046438 11 O 0.012368 -0.000702 0.006617 -0.005520 -0.063579 -0.000687 12 O -0.034758 0.002446 0.015049 0.007487 -0.093798 0.003464 13 H 0.004405 -0.000049 -0.010705 0.000019 0.007576 0.000093 14 H 0.403988 -0.033881 -0.048959 -0.004606 0.014750 -0.000016 7 8 9 10 11 12 1 N 0.011796 0.015572 -0.001822 -0.088224 0.012368 -0.034758 2 H 0.000165 0.001043 0.000068 -0.019730 -0.000702 0.002446 3 C -0.100023 -0.194169 0.011738 -0.223622 0.006617 0.015049 4 H -0.003401 0.001529 0.000117 -0.085424 -0.005520 0.007487 5 C 0.454180 0.231681 -0.004828 0.030799 -0.063579 -0.093798 6 H -0.037957 -0.040987 -0.002144 -0.046438 -0.000687 0.003464 7 H 0.551411 -0.042212 -0.002683 0.018277 0.002892 -0.002886 8 O -0.042212 8.164942 0.305423 0.030681 -0.001394 -0.000809 9 H -0.002683 0.305423 0.365364 -0.004716 -0.000040 -0.000013 10 C 0.018277 0.030681 -0.004716 5.437377 0.409159 0.248840 11 O 0.002892 -0.001394 -0.000040 0.409159 8.237370 -0.117605 12 O -0.002886 -0.000809 -0.000013 0.248840 -0.117605 8.011828 13 H 0.000006 0.000031 0.000002 0.004673 -0.004421 0.298087 14 H -0.000153 -0.000265 -0.000016 0.010563 0.000746 -0.000576 13 14 1 N 0.004405 0.403988 2 H -0.000049 -0.033881 3 C -0.010705 -0.048959 4 H 0.000019 -0.004606 5 C 0.007576 0.014750 6 H 0.000093 -0.000016 7 H 0.000006 -0.000153 8 O 0.000031 -0.000265 9 H 0.000002 -0.000016 10 C 0.004673 0.010563 11 O -0.004421 0.000746 12 O 0.298087 -0.000576 13 H 0.317908 0.000071 14 H 0.000071 0.377227 Mulliken atomic charges: 1 1 N -0.504631 2 H 0.278941 3 C -0.154317 4 H 0.197779 5 C -0.115621 6 H 0.155521 7 H 0.150589 8 O -0.471066 9 H 0.333549 10 C 0.277785 11 O -0.475205 12 O -0.336757 13 H 0.382305 14 H 0.281128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.055438 2 H 0.000000 3 C 0.043462 4 H 0.000000 5 C 0.190489 6 H 0.000000 7 H 0.000000 8 O -0.137516 9 H 0.000000 10 C 0.277785 11 O -0.475205 12 O 0.045548 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 821.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1677 Y= 0.7246 Z= 4.2225 Tot= 4.4405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2310 YY= -43.1831 ZZ= -40.1694 XY= -10.2860 XZ= 1.3824 YZ= -4.5077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2968 YY= -1.6553 ZZ= 1.3584 XY= -10.2860 XZ= 1.3824 YZ= -4.5077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8410 YYY= 5.6745 ZZZ= 4.2766 XYY= 2.6819 XXY= -6.1801 XXZ= 37.8065 XZZ= 0.6927 YZZ= 2.6100 YYZ= 6.3281 XYZ= 4.9711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.5423 YYYY= -226.2606 ZZZZ= -135.5568 XXXY= -64.9176 XXXZ= 0.6406 YYYX= -30.1911 YYYZ= -3.9264 ZZZX= -5.6389 ZZZY= -3.6181 XXYY= -154.6338 XXZZ= -108.9590 YYZZ= -59.8152 XXYZ= -22.4828 YYXZ= 7.1180 ZZXY= -8.8070 N-N= 3.206427381842D+02 E-N=-1.576083028668D+03 KE= 3.962076542783D+02 1\1\GINC-N0028\FOpt\RMP2-FC\6-311+G(d,p)\C3H7N1O3\MARTA\27-Jan-2010\0\ \# OPT MP2/6-311+G(D,P) GEOM=CONNECTIVITY SCRF(CPCM,SOLVENT=WATER) SCF (TIGHT)\\Opt SerineOH\\0,1\N,1.2537871687,0.8910494807,-0.8313907772\H ,1.2815529434,0.2317145144,-1.6116585043\C,0.2183979577,0.4894044005,0 .1147336247\H,0.2203124104,1.184668407,0.9629177701\C,-1.1629977582,0. 5431207434,-0.5362366652\H,-1.1308091952,-0.0052346644,-1.4878617142\H ,-1.8916063987,0.0542897986,0.1251112419\O,-1.508984693,1.9076036069,- 0.7419057178\H,-2.3536315324,1.9232269345,-1.2339301483\C,0.3942714371 ,-0.9009226217,0.7127178483\O,0.2566329417,-1.1592488233,1.8953873152\ O,0.6859575934,-1.818785167,-0.2202532326\H,0.7608334989,-2.6998601347 ,0.231672441\H,2.1699615373,0.8476767145,-0.3796314116\\Version=AM64L- G03RevC.02\State=1-A\HF=-396.870893\MP2=-398.0881551\RMSD=7.561e-09\RM SF=1.907e-05\Dipole=-0.2024321,-1.3758832,-0.9500317\PG=C01 [X(C3H7N1O 3)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 8 hours 22 minutes 41.4 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 27 22:02:12 2010.