UniChem: Warning: No user interface information available. Intermediate results of application will not be saved ******************************************************************************* DGauss version: DGAUSS 4.1/UC-4.1 Oxford Molecular Group, Inc. ------------------------------------------------------------------------------- IRIS executable created at 10:56:05 on Mar 9 1998 Program executing on host: proton ******************************************************************************* >>>>>>> ENTERING ROUTINE: DGauss AT 09:23:02 ON 06/16/ 0 ============================== PROGRAM LIMITS ============================== SGI Version of DGAUSS 4.1 Parallel processors: 1 MIPS Memory available: 15.73 Mw CPU time limit: 1440.00 minutes ============================================================================ ECHO OF INPUT ________________________________________________________________________________ GRADIENT GGA_X_B88 GGA_C_LYP88 BASIS=DZVP AUX=A1 ::CuATM+e: Energy and Volumetric calc. CHARGE -1 MULTIP 1 XCGRID fine NITMAX 990 CVSCF tight DIIS NFUNCT 100 CVGRAD tight NPOINT 2 MULTMOM mass ORBITALS 100 20 ELDENS ELPOT MULLIKEN MAYER PLOTGRID 3.0 3.0 3.0 30 30 30 GEOMETRY ANGSTROM COORD 29 1.59482731 -0.47913156 0.46654260 16 2.45832611 0.38096135 2.49122963 16 2.63376738 -2.08414007 -0.89378312 7 -0.29708739 0.76512240 2.52113638 7 -0.21317728 0.24533332 1.23871526 7 0.72584493 -0.78314240 -2.45512429 7 0.46122209 -0.11559443 -1.26522794 6 0.85689117 0.70155923 3.18430648 6 -1.07152616 0.71513974 0.31878382 6 1.77655054 -1.59335746 -2.37202373 6 -0.81093668 0.24807854 -1.03788629 6 -2.16157435 1.71003317 0.68487016 6 -1.89488183 0.07244651 -2.09130040 7 0.80890931 0.89811264 4.57714424 7 2.25615455 -2.15115668 -3.57801881 6 1.39298810 -2.15415384 -4.77201310 6 -0.41745781 1.38281392 5.22620735 1 -0.70665996 2.41159271 4.92195139 1 -0.26760240 1.35695671 6.32083187 1 -1.25578367 0.71842163 4.96452293 1 -2.86785530 1.87856375 -0.14358741 1 -1.70805799 2.68253039 0.95475063 1 -2.71838568 1.37441515 1.57758269 1 1.93562282 -2.65585448 -5.59311047 1 1.17068602 -1.11869265 -5.07287112 1 0.42084156 -2.66649271 -4.60794201 1 -1.51900743 0.35573806 -3.08918181 1 -2.79474710 0.66368018 -1.85690847 1 -2.19972061 -0.99013091 -2.16344109 1 1.68389250 1.27024089 4.94784698 1 2.72793699 -3.03989388 -3.40400162 END CARTES ENDGEO PCF SURFACE_RADIUS 1.0 EXCLUSION_DISTANCE 2.800000 DENSITY_OF_POINTS 10.000000 ENDINP ________________________________________________________________________________ checking consistency MAIN KEYWORDS AND PARAMETERS USED IN THIS RUN: _______________________________________________________________________________ ENERGY XC Energy Functional (SCF): GGA( Becke '88; Lee, Yang & Parr '88 ) BASIS= DZVP AUX=A1 CHARGE= -1 MULTIP= 1 DIRECT NITMAX= 990 XCGRID=fine CVDENS= 1.0E-05 CVENER= 1.0E-07 SCF INITIAL GUESS: _______________________________________________________________________________ ATSUP - Use superposition of atomic density as a starting guess for the SCF SCF CONVERGENCE ACCELERATION: _______________________________________________________________________________ DIIS - Pulay's direct inversion in the iterative subspace ADDITIONAL KEYWORDS AND PARAMETERS: _______________________________________________________________________________ A(k) coefficients determined using Z-inverse AOTHR= 1.0E-06 Overlap Matrix Eigenvalue threshold DTHR= 1.0E-06 Density Fit Eigenvalue threshold PRINT=1 print level MOLECULAR PROPERTIES: _______________________________________________________________________________ MULLIKEN MAYER LOWDIN OBRITALS - from 100 below HOMO to 20 above ELDENS ELPOT PLOTGRID - dx,dy,dz= 3.000 3.000 3.000 nx,ny,nz= 30 30 30 _______________________________________________________________________________ +++ No restart data are used in this job MOLECULAR GEOMETRY: _______________________________________________________________________________ ATOM COORDINATES (Angstrom) BASIS AUX x y z ------------------------------------------------------------------------------- 1 CU 1.594827 -0.479132 0.466543 DZVP A1 2 S 2.458326 0.380961 2.491230 DZVP A1 3 S 2.633767 -2.084140 -0.893783 DZVP A1 4 N -0.297087 0.765122 2.521136 DZVP A1 5 N -0.213177 0.245333 1.238715 DZVP A1 6 N 0.725845 -0.783142 -2.455124 DZVP A1 7 N 0.461222 -0.115594 -1.265228 DZVP A1 8 C 0.856891 0.701559 3.184306 DZVP A1 9 C -1.071526 0.715140 0.318784 DZVP A1 10 C 1.776551 -1.593357 -2.372024 DZVP A1 11 C -0.810937 0.248079 -1.037886 DZVP A1 12 C -2.161574 1.710033 0.684870 DZVP A1 13 C -1.894882 0.072447 -2.091300 DZVP A1 14 N 0.808909 0.898113 4.577144 DZVP A1 15 N 2.256155 -2.151157 -3.578019 DZVP A1 16 C 1.392988 -2.154154 -4.772013 DZVP A1 17 C -0.417458 1.382814 5.226207 DZVP A1 18 H -0.706660 2.411593 4.921951 DZVP A1 19 H -0.267602 1.356957 6.320832 DZVP A1 20 H -1.255784 0.718422 4.964523 DZVP A1 21 H -2.867855 1.878564 -0.143587 DZVP A1 22 H -1.708058 2.682530 0.954751 DZVP A1 23 H -2.718386 1.374415 1.577583 DZVP A1 24 H 1.935623 -2.655854 -5.593110 DZVP A1 25 H 1.170686 -1.118693 -5.072871 DZVP A1 26 H 0.420842 -2.666493 -4.607942 DZVP A1 27 H -1.519007 0.355738 -3.089182 DZVP A1 28 H -2.794747 0.663680 -1.856908 DZVP A1 29 H -2.199721 -0.990131 -2.163441 DZVP A1 30 H 1.683893 1.270241 4.947847 DZVP A1 31 H 2.727937 -3.039894 -3.404002 DZVP A1 ------------------------------------------------------------------------------- No internal coordinates specified - Cartesian coordinates are used Dgauss MASTER file opened Buffer length used 43008 Number of 512 word blocks allocated 84 Master file index deleted Dgauss MASTER file closed Total words written to random file 200 Buffer length used 43008 Dgauss MASTER file opened Buffer length used 43008 Number of 512 word blocks allocated 84 ATOMIC ORBITAL GAUSSIAN BASIS SETS: _______________________________________________________________________________ exponents contraction coefficients ------------- -------------------------------------------------- Cu DZVP 10 shells S 6 80289.62000000 -0.00165622 12027.33800000 -0.01270925 2724.25750000 -0.06385176 763.56173000 -0.22211535 246.06459000 -0.46860492 83.86836300 -0.37337930 S 3 161.79726000 0.10667589 18.72537500 -0.62459431 7.63641650 -0.44967238 S 3 14.15082900 -0.21980770 2.25283040 0.71087602 0.86448861 0.42065715 S 2 1.22309630 0.13031688 0.14297710 -0.57086009 S 1 0.05046034 1.00000000 P 5 1002.97450000 0.00891431 236.62530000 0.06697043 74.89232100 0.25841474 26.93125200 0.50706202 9.92677590 0.34075115 P 3 5.34466480 0.33137451 2.02474800 0.54598708 0.73663308 0.24947671 P 1 0.14100000 1.00000000 D 4 31.81266700 -0.06688914 8.60587160 -0.29074008 2.60934110 -0.49841945 0.68521349 -0.46972514 D 1 0.11000000 1.00000000 S DZVP 8 shells S 6 23050.06700000 -0.00175665 3451.86630000 -0.01348938 781.27867000 -0.06743249 218.47653000 -0.23186041 69.83263200 -0.47494165 23.49479800 -0.35649923 S 3 46.48237700 -0.09404217 4.88074880 0.58288815 1.80147580 0.49232621 S 2 2.97780390 0.17315531 0.39425100 -0.68543633 S 1 0.14170276 1.00000000 P 5 231.33126000 0.01127891 54.14616400 0.07942569 16.75761800 0.28087994 5.71931970 0.50201898 1.95603510 0.33441462 P 2 0.89559123 0.26468112 0.30942270 0.54961272 P 1 0.10211569 1.00000000 D 1 0.65000000 1.00000000 N DZVP 6 shells S 6 3845.41490000 0.00201861 577.53323000 0.01540776 131.31983000 0.07537140 36.82378100 0.24821224 11.67011500 0.47982741 3.85426040 0.33180123 S 2 7.82956110 -0.07766687 0.68773512 0.56545976 S 1 0.20403880 1.00000000 P 4 26.80984100 0.01546630 6.06815400 0.09643968 1.76762560 0.30836096 0.54667274 0.49115973 P 1 0.15872887 1.00000000 D 1 0.70000000 1.00000000 C DZVP 6 shells S 6 2808.06450000 0.00201783 421.13828000 0.01543320 95.58661600 0.07558155 26.73900400 0.24782820 8.43282680 0.47937250 2.76058210 0.33383438 S 2 5.44700450 -0.07784077 0.47924220 0.56895599 S 1 0.14615653 1.00000000 P 4 18.13085200 0.01585473 4.09988320 0.09568277 1.18583700 0.30491191 0.36859740 0.49350165 P 1 0.10971999 1.00000000 D 1 0.60000000 1.00000000 H DZVP 2 shells S 4 50.99917800 0.00966048 7.48321810 0.07372886 1.77746760 0.29585808 0.51932952 0.71590532 S 1 0.15411000 1.00000000 ATOMIC SCF CALCULATIONS: _______________________________________________________________________________ FAILED TO CONVERGE ATOMIC SCF BY DAMPING WITHIN 200 ITERATIONS. Extrapolation will be used for S ________ Atomic specifications ________ Atomic VdW Radius Mass Energy Atom Number Basis Count (Angstrom) (amu) (Hartree) CU 29 DZVP/A1 1 2.350 63.5400 -1640.249117 S 16 DZVP/A1 2 1.850 32.0640 -398.064208 N 7 DZVP/A1 6 1.500 14.0067 -54.580871 C 6 DZVP/A1 8 1.700 12.0111 -37.834844 H 1 DZVP/A1 14 1.200 1.0079 -0.495798 ------------------------------------------------------------------------ Atomic Energy total ...... = -3073.4826889 Atomic Mass total ........ = 321.9089800 _______________________________________________________________________________ Number of atoms = 31 Orbital basis set: Total number of basis functions = 302 Auxiliary basis set: Number of density fitting functions = 677 Number of alpha electrons = 83 Number of beta electrons = 83 Spin-Restricted Calculations ######################################################################## Initial cartesian coordinates (atomic units) Cartesian representation ATOM X Y Z CU 3.01378662 -0.90542736 0.88163768 S 4.64556274 0.71991256 4.70774138 S 4.97709867 -3.93845365 -1.68900519 N -0.56141376 1.44587168 4.76425694 N -0.40284665 0.46361275 2.34083242 N 1.37164803 -1.47992455 -4.63951218 N 0.87158337 -0.21844180 -2.39093412 C 1.61928951 1.32575471 6.01746671 C -2.02489083 1.35141815 0.60241407 C 3.35719373 -3.01100900 -4.48247489 C -1.53244812 0.46880046 -1.96132070 C -4.08478323 3.23149412 1.29421694 C -3.58080744 0.13690405 -3.95198472 N 1.52861695 1.69718680 8.64954842 N 4.26351389 -4.06509668 -6.76147513 C 2.63236581 -4.07076049 -9.01779717 C -0.78888087 2.61313940 9.87609985 H -1.33539369 4.55724942 9.30113946 H -0.50569521 2.56427636 11.94464025 H -2.37308704 1.35762002 9.38158800 H -5.41946069 3.54997074 -0.27134086 H -3.22776157 5.06924739 1.80421708 H -5.13700407 2.59726803 2.98119901 H 3.65779675 -5.01883723 -10.56944621 H 2.21227580 -2.11402257 -9.58633639 H 0.79527523 -5.03894057 -8.70774777 H -2.87050782 0.67224746 -5.83770715 H -5.28130623 1.25417368 -3.50904819 H -4.15686920 -1.87107611 -4.08831085 H 3.18209542 2.40040722 9.35007503 H 5.15505343 -5.74456647 -6.43263033 End of Cartesian list ######################################################################## Total number of grid points = 75450 TIME: SCF - grid generation 2.27 CPU s / 3.00 Elapsed s ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Welcome to the DGauss SCF Procedure ( There are 15839712 words available.) Fitting Basis Set Overlap Analysis: Eigenvalue Range ............( 0.192E-04... 0.224E+04) Cutoff Threshold ............ 0.100E-05 Fitting Functions eliminated .. 0 Smallest retained eigenvalue. 0.228E+03 Retained fitting functions .... 677 TIME: Z0 integral evaluation 0.28 CPU s / 1.00 Elapsed s TIME: Z0 inversion 32.81 CPU s / 32.00 Elapsed s TIME: Y0 computation 0.02 CPU s / 0.00 Elapsed s TIME: SCF: Z0 integrals required 33.21 CPU s / 34.00 Elapsed s TIME: SCF: 1E integrals required 3.31 CPU s / 3.00 Elapsed s Nuclear repulsion energy ..... 1943.754186543360 Workspace memory required .... 386002 Total memory required ........ 387284 ----------------------------------------------------------------------------- SCF Initial Trial Vector Generation Basis Set Overlap Analysis: Eigenvalue Range ............( 0.961E-03... 0.904E+01) Cutoff Threshold ............ 0.904E-05 Functions eliminated ........ 0 Smallest retained eigenvalue. 0.961E-03 Retained basis functions .... 302 Trial Vector is from an atomic superposition/harris estimate ------------------------UniChem Monitor Information------------------------ | Message from: GUESS_HARRIS | | Beginning atomic-superposition computation | | Integer argument 0 Real argument 0.000000 | ------------------------End of Monitor Information ------------------------ ----------------------------------------------------------------------------- TIME: SCF: Initial Guess required 43.63 CPU s / 44.00 Elapsed s TIME: SCF: Setup required 80.41 CPU s / 81.00 Elapsed s ----------------------------------------------------------------------------- DGauss SCF Iterative Procedure -- 4.0 ----------------------------------------------------------------------------- PARAMETERS: MAXIMUM ITERATION ....... 990 XC ENERGY FUNCTIONAL .... GGA( Becke '88; Lee, Yang & Parr '88 ) ENERGY CONV THRESHOLD ...0.1000E-06 FOCK ERROR THRESHOLD ....0.1000E-04 LEVEL SHIFT VALUE ....... 0.00 DYNAMIC LEVEL SHIFT START ....... 3 DENSITY MIXING .......... 0.20 EXTRAPOLATION METHOD .... DIIS: STANDARD PRINT LEVEL ............. 0 NUCLEAR REPULSION ....... 1943.754186543360 ----------------------------------------------------------------------------- INFORMATION BY ITERATION Iteration Energy Delta E Fock Error Delta Density 0.100E-06 0.100E-04 0.100E-04 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 1 -3056.043235 0.306E+04 0.146E+01 0.580E+02 Extrapolation allowed ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 2 -3064.612453 0.857E+01 0.147E+00 0.101E+02 Extrapolation allowed ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 3 -3069.395151 0.478E+01 0.157E+00 0.799E+01 Extrapolation allowed ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 4 -3072.185958 0.279E+01 0.955E-01 0.803E+01 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 5 -3073.943277 0.176E+01 0.652E-01 0.747E+01 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 6 -3077.843175 0.390E+01 0.185E+00 0.213E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 7 -3078.058258 0.215E+00 0.132E+00 0.158E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 8 -3078.110513 0.523E-01 0.974E-01 0.140E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 9 -3078.276367 0.166E+00 0.614E-01 0.132E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 10 -3078.282772 0.641E-02 0.575E-01 0.267E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 11 -3078.309863 0.271E-01 0.819E-01 0.184E+00 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 12 -3078.362478 0.526E-01 0.251E-01 0.759E-01 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 13 -3078.377266 0.148E-01 0.194E-01 0.323E-01 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 14 -3078.381380 0.411E-02 0.425E-02 0.180E-01 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 15 -3078.381430 0.499E-04 0.552E-02 0.979E-02 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 16 -3078.382179 0.749E-03 0.152E-02 0.918E-02 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 17 -3078.382128 -0.511E-04 0.338E-02 0.830E-02 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 18 -3078.382173 0.453E-04 0.147E-02 0.414E-02 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 19 -3078.382293 0.120E-03 0.882E-04 0.821E-03 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 20 -3078.382290 -0.288E-05 0.251E-03 0.715E-03 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 21 -3078.382293 0.305E-05 0.975E-04 0.276E-03 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 22 -3078.382293 0.194E-06 0.525E-04 0.171E-03 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 23 -3078.382293 0.127E-06 0.871E-04 0.240E-03 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 24 -3078.382294 0.675E-07 0.436E-04 0.908E-04 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 25 -3078.382294 -0.450E-08 0.201E-04 0.673E-04 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 26 -3078.382294 0.278E-07 0.965E-05 0.409E-04 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 27 -3078.382294 0.628E-09 0.915E-05 0.334E-04 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 28 -3078.382294 0.184E-08 0.596E-05 0.156E-04 Level shift = 0.10 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 29 -3078.382294 0.705E-09 0.731E-05 0.251E-04 Level shift = 0.10 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 30 -3078.382294 0.446E-10 0.951E-05 0.160E-04 Level shift = 0.10 Extrapolation used ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Iter 31 -3078.382294 0.875E-09 0.359E-05 0.905E-05 Level shift = 0.10 Extrapolation used ----------------------------------------------------------------------------- ---------- FINAL SCF INFORMATION ---------- ITERATION 21 ENERGY = -3078.382293145 ITERATION 22 ENERGY = -3078.382293339 ITERATION 23 ENERGY = -3078.382293466 ITERATION 24 ENERGY = -3078.382293534 ITERATION 25 ENERGY = -3078.382293529 ITERATION 26 ENERGY = -3078.382293557 ITERATION 27 ENERGY = -3078.382293558 ITERATION 28 ENERGY = -3078.382293559 ITERATION 29 ENERGY = -3078.382293560 ITERATION 30 ENERGY = -3078.382293560 ITERATION 31 ENERGY = -3078.382293561 FINAL: E(GGA) = -3078.382293561122 (Eh) ----- Energy by contribution ----- Nuclear ................ = 1943.754186543 (Eh) One-electron ........... = -8151.449049135 (Eh) Coulomb ................ = 3337.565136417 (Eh) Exchange-Correlation ... = -208.252567386 (Eh) -------------------- TOTAL .................. = -3078.382293561 (Eh) HOMO-LUMO Separation = 0.052683 (Eh) SUCCESS: +++++ SCF has converged +++++ TIME: SCF 1-electron required 3.31 CPU s / 3.00 Elapsed s TIME: SCF Z0 integrals required 33.21 CPU s / 34.00 Elapsed s TIME: SCF guess evaluation required 43.63 CPU s / 44.00 Elapsed s TIME: SCF setup required 80.41 CPU s / 81.00 Elapsed s TIME: SCF iterations required 2024.91 CPU s / 2031.00 Elapsed s TIME: SCF Total time 2105.32 CPU s / 2112.00 Elapsed s ------------------------------------------------------------------------ DGAUSS GRADIENT CALCULATION ( There are 15839712 words available.) TIME: Z Gradient Term 1.49 CPU s / 1.00 Elapsed s TIME: J Gradient Term 73.80 CPU s / 74.00 Elapsed s COMPONENT TIMING INFORMATION TIME: JTERM TIME 73.80 CPU s / 74.00 Elapsed s TIME: ZTERM TIME 1.49 CPU s / 1.00 Elapsed s TIME: EXC TIME 50.88 CPU s / 51.00 Elapsed s TIME: FROT TIME 1.49 CPU s / 2.00 Elapsed s TIME: HCORE TIME 6.91 CPU s / 7.00 Elapsed s TIME: PP TIME 0.00 CPU s / 0.00 Elapsed s TIME: RXFLD TIME 0.00 CPU s / 0.00 Elapsed s --- DGAUSS TOTAL GRADIENT PE 0 ---- ATOM dE/dx dE/dy dE/dz 1 29 -0.105535E-03 0.646965E-04 0.588605E-04 2 16 -0.117795E-03 0.167631E-03 0.220672E-03 3 16 -0.195557E-03 -0.171133E-03 0.109257E-03 4 7 0.288713E-03 -0.462392E-04 0.506045E-04 5 7 -0.879072E-04 -0.346022E-04 0.439810E-04 6 7 0.164678E-03 0.312424E-03 -0.138781E-03 7 7 0.126427E-03 0.469619E-04 0.171782E-03 8 6 0.161366E-03 0.431703E-03 0.199244E-03 9 6 0.242598E-04 0.836047E-04 -0.380850E-04 10 6 0.103249E-03 0.428486E-03 -0.202662E-03 11 6 0.159585E-03 0.518743E-04 -0.148275E-03 12 6 0.454489E-04 -0.559964E-04 0.354107E-04 13 6 0.175796E-03 -0.139626E-03 -0.114856E-03 14 7 0.161983E-03 0.468136E-03 -0.595342E-04 15 7 -0.162460E-03 -0.980167E-04 0.206464E-04 16 6 -0.154100E-03 -0.181225E-03 -0.122425E-03 17 6 -0.131545E-03 -0.265026E-03 -0.636796E-04 18 1 -0.266080E-03 -0.399448E-03 0.253628E-03 19 1 -0.145809E-05 -0.335033E-03 -0.191938E-04 20 1 -0.191721E-03 0.218680E-03 -0.166437E-04 21 1 0.787564E-05 -0.691040E-04 0.840420E-04 22 1 0.200623E-05 -0.365782E-03 0.975054E-04 23 1 0.122822E-03 0.214816E-03 -0.690565E-05 24 1 -0.635473E-04 0.488378E-04 0.113587E-03 25 1 0.648520E-04 -0.336967E-03 -0.837892E-04 26 1 0.918672E-04 0.149024E-03 -0.499953E-04 27 1 -0.249502E-04 -0.210067E-03 -0.997917E-04 28 1 0.168237E-03 0.227271E-04 0.114975E-03 29 1 -0.319236E-03 0.123471E-04 -0.323578E-03 30 1 0.330793E-03 0.251974E-04 -0.254933E-03 31 1 -0.378065E-03 -0.388808E-04 0.168933E-03 GRADIENT NORM: 0.001756 (Eh/bohr) TIME: Gradient required 134.58 CPU s / 135.00 Elapsed ------------------------------------------------------------------------ ######################################################################## Initial cartesian gradient (atomic units) Cartesian representation ATOM X Y Z CU -0.00010553 0.00006470 0.00005886 S -0.00011779 0.00016763 0.00022067 S -0.00019556 -0.00017113 0.00010926 N 0.00028871 -0.00004624 0.00005060 N -0.00008791 -0.00003460 0.00004398 N 0.00016468 0.00031242 -0.00013878 N 0.00012643 0.00004696 0.00017178 C 0.00016137 0.00043170 0.00019924 C 0.00002426 0.00008360 -0.00003808 C 0.00010325 0.00042849 -0.00020266 C 0.00015958 0.00005187 -0.00014828 C 0.00004545 -0.00005600 0.00003541 C 0.00017580 -0.00013963 -0.00011486 N 0.00016198 0.00046814 -0.00005953 N -0.00016246 -0.00009802 0.00002065 C -0.00015410 -0.00018123 -0.00012243 C -0.00013155 -0.00026503 -0.00006368 H -0.00026608 -0.00039945 0.00025363 H -0.00000146 -0.00033503 -0.00001919 H -0.00019172 0.00021868 -0.00001664 H 0.00000788 -0.00006910 0.00008404 H 0.00000201 -0.00036578 0.00009751 H 0.00012282 0.00021482 -0.00000691 H -0.00006355 0.00004884 0.00011359 H 0.00006485 -0.00033697 -0.00008379 H 0.00009187 0.00014902 -0.00005000 H -0.00002495 -0.00021007 -0.00009979 H 0.00016824 0.00002273 0.00011498 H -0.00031924 0.00001235 -0.00032358 H 0.00033079 0.00002520 -0.00025493 H -0.00037806 -0.00003888 0.00016893 End of Cartesian list ######################################################################## ######################################################################## Final cartesian coordinates (angstroms) Cartesian representation ATOM X Y Z CU 1.59482731 -0.47913156 0.46654260 S 2.45832611 0.38096135 2.49122963 S 2.63376738 -2.08414007 -0.89378312 N -0.29708739 0.76512240 2.52113638 N -0.21317728 0.24533332 1.23871526 N 0.72584493 -0.78314240 -2.45512429 N 0.46122209 -0.11559443 -1.26522794 C 0.85689117 0.70155923 3.18430648 C -1.07152616 0.71513974 0.31878382 C 1.77655054 -1.59335746 -2.37202373 C -0.81093668 0.24807854 -1.03788629 C -2.16157435 1.71003317 0.68487016 C -1.89488183 0.07244651 -2.09130040 N 0.80890931 0.89811264 4.57714424 N 2.25615455 -2.15115668 -3.57801881 C 1.39298810 -2.15415384 -4.77201310 C -0.41745781 1.38281392 5.22620735 H -0.70665996 2.41159271 4.92195139 H -0.26760240 1.35695671 6.32083187 H -1.25578367 0.71842163 4.96452293 H -2.86785530 1.87856375 -0.14358741 H -1.70805799 2.68253039 0.95475063 H -2.71838568 1.37441515 1.57758269 H 1.93562282 -2.65585448 -5.59311047 H 1.17068602 -1.11869265 -5.07287112 H 0.42084156 -2.66649271 -4.60794201 H -1.51900743 0.35573806 -3.08918181 H -2.79474710 0.66368018 -1.85690847 H -2.19972061 -0.99013091 -2.16344109 H 1.68389250 1.27024089 4.94784698 H 2.72793699 -3.03989388 -3.40400162 End of Cartesian list ######################################################################## STARTING FINAL RESULTS ACCUMULATION FOR ELEMENT ID 1 ######################################################################## Final cartesian gradient (atomic units) Cartesian representation ATOM X Y Z CU -0.00010553 0.00006470 0.00005886 S -0.00011779 0.00016763 0.00022067 S -0.00019556 -0.00017113 0.00010926 N 0.00028871 -0.00004624 0.00005060 N -0.00008791 -0.00003460 0.00004398 N 0.00016468 0.00031242 -0.00013878 N 0.00012643 0.00004696 0.00017178 C 0.00016137 0.00043170 0.00019924 C 0.00002426 0.00008360 -0.00003808 C 0.00010325 0.00042849 -0.00020266 C 0.00015958 0.00005187 -0.00014828 C 0.00004545 -0.00005600 0.00003541 C 0.00017580 -0.00013963 -0.00011486 N 0.00016198 0.00046814 -0.00005953 N -0.00016246 -0.00009802 0.00002065 C -0.00015410 -0.00018123 -0.00012243 C -0.00013155 -0.00026503 -0.00006368 H -0.00026608 -0.00039945 0.00025363 H -0.00000146 -0.00033503 -0.00001919 H -0.00019172 0.00021868 -0.00001664 H 0.00000788 -0.00006910 0.00008404 H 0.00000201 -0.00036578 0.00009751 H 0.00012282 0.00021482 -0.00000691 H -0.00006355 0.00004884 0.00011359 H 0.00006485 -0.00033697 -0.00008379 H 0.00009187 0.00014902 -0.00005000 H -0.00002495 -0.00021007 -0.00009979 H 0.00016824 0.00002273 0.00011498 H -0.00031924 0.00001235 -0.00032358 H 0.00033079 0.00002520 -0.00025493 H -0.00037806 -0.00003888 0.00016893 End of Cartesian list ######################################################################## Basis Set Overlap Analysis: Eigenvalue Range ............( 0.961E-03... 0.904E+01) Cutoff Threshold ............ 0.904E-05 Functions eliminated ........ 0 Smallest retained eigenvalue. 0.961E-03 Retained basis functions .... 302 ------------------------UniChem Monitor Information------------------------ | Message from: DGPROP #1 | | Beginning Calculation of properties | | Integer argument 0 Real argument 0.000000 | ------------------------End of Monitor Information ------------------------ Available memory for properties is 15839712 Words PROPERTIES ******************************************************************************* HOMO energy = -0.00095 Hartree = -0.03 eV Eigenvalues occupancy No. Hartree eV _______________________________________________________________________________ 88 0.15461 4.20719 0.000 87 0.14835 4.03686 0.000 86 0.13819 3.76035 0.000 85 0.11626 3.16368 0.000 84 0.05173 1.40775 0.000 83 -0.00095 -0.02584 2.000 82 -0.01464 -0.39828 2.000 81 -0.04123 -1.12182 2.000 80 -0.04214 -1.14669 2.000 79 -0.04499 -1.22433 2.000 78 -0.05076 -1.38138 2.000 77 -0.05616 -1.52831 2.000 76 -0.06705 -1.82459 2.000 75 -0.06919 -1.88281 2.000 74 -0.07656 -2.08318 2.000 73 -0.08622 -2.34605 2.000 72 -0.09996 -2.72010 2.000 71 -0.10277 -2.79646 2.000 70 -0.13832 -3.76385 2.000 69 -0.14937 -4.06469 2.000 68 -0.16926 -4.60581 2.000 67 -0.18215 -4.95665 2.000 66 -0.18941 -5.15420 2.000 65 -0.20246 -5.50932 2.000 64 -0.21526 -5.85743 2.000 63 -0.21755 -5.91990 2.000 62 -0.22365 -6.08570 2.000 61 -0.23525 -6.40153 2.000 60 -0.23817 -6.48100 2.000 59 -0.24193 -6.58317 2.000 58 -0.24916 -6.77997 2.000 57 -0.26646 -7.25081 2.000 56 -0.27250 -7.41513 2.000 55 -0.27369 -7.44757 2.000 54 -0.27706 -7.53908 2.000 53 -0.28985 -7.88731 2.000 52 -0.30697 -8.35304 2.000 51 -0.30872 -8.40081 2.000 50 -0.31009 -8.43788 2.000 49 -0.31250 -8.50343 2.000 48 -0.36274 -9.87080 2.000 47 -0.39301 -10.69437 2.000 46 -0.44470 -12.10090 2.000 45 -0.46554 -12.66805 2.000 44 -0.47010 -12.79211 2.000 43 -0.50630 -13.77709 2.000 42 -0.52002 -14.15056 2.000 41 -0.52640 -14.32414 2.000 40 -0.54228 -14.75629 2.000 39 -0.58780 -15.99475 2.000 38 -0.62952 -17.13004 2.000 37 -0.70945 -19.30523 2.000 36 -0.71673 -19.50327 2.000 35 -0.75699 -20.59871 2.000 34 -0.76559 -20.83267 2.000 33 -2.49885 -67.99715 2.000 32 -2.50930 -68.28159 2.000 31 -2.51165 -68.34540 2.000 30 -3.96857 -107.99044 2.000 29 -5.51987 -150.20344 2.000 28 -5.52030 -150.21494 2.000 27 -5.52212 -150.26455 2.000 26 -5.52214 -150.26509 2.000 25 -5.52903 -150.45266 2.000 24 -5.52924 -150.45827 2.000 23 -7.49445 -203.93451 2.000 22 -7.49467 -203.94050 2.000 21 -9.81093 -266.96917 2.000 20 -9.81100 -266.97099 2.000 19 -9.83098 -267.51481 2.000 18 -9.83204 -267.54345 2.000 17 -9.84597 -267.92255 2.000 16 -9.84743 -267.96221 2.000 15 -9.86968 -268.56768 2.000 14 -9.87040 -268.58746 2.000 13 -13.88626 -377.86459 2.000 12 -13.88653 -377.87188 2.000 11 -13.91326 -378.59923 2.000 10 -13.91384 -378.61489 2.000 9 -13.91464 -378.63689 2.000 8 -13.91648 -378.68699 2.000 7 -33.48225 -911.09876 2.000 6 -33.48687 -911.22435 2.000 5 -33.48815 -911.25944 2.000 4 -38.16977 -1038.65274 2.000 3 -87.96235 -2393.57847 2.000 2 -87.96254 -2393.58355 2.000 1 -321.49618 -8748.35988 2.000 _______________________________________________________________________________ ------------------------UniChem Monitor Information------------------------ | Message from: DM_LOWDIN_CHARGE | | Warning: atom limit of 1000 used temporarily | | Integer argument 0 Real argument 0.000000 | ------------------------End of Monitor Information ------------------------ Mulliken charge analysis atom total net s p(x,y,z) d(xx,yy,zz,xy,xz,yz) _______________________________________________________________________________ 1 Cu 28.870 0.130 6.643 4.206 4.158 4.259 1.256 1.293 1.243 1.946 1.879 1.989 2 S 16.327 -0.327 5.814 3.186 3.667 3.588 0.026 0.006 0.014 0.007 0.015 0.004 3 S 16.328 -0.328 5.814 3.634 3.642 3.165 0.006 0.010 0.025 0.004 0.016 0.011 4 N 7.204 -0.204 3.580 1.299 1.287 0.987 0.004-0.005 0.017 0.008 0.014 0.012 5 N 7.168 -0.168 3.608 1.227 1.324 0.953 0.006-0.009 0.016 0.007 0.018 0.019 6 N 7.201 -0.201 3.578 1.238 1.148 1.186 0.008 0.006 0.005 0.010 0.010 0.012 7 N 7.170 -0.170 3.611 1.232 1.184 1.088 0.010-0.003 0.011 0.011 0.014 0.012 8 C 5.952 0.048 3.165 0.907 0.960 0.801 0.036-0.016 0.027 0.020 0.030 0.022 9 C 5.872 0.128 3.089 0.894 0.927 0.892 0.004-0.004 0.014 0.012 0.022 0.022 10 C 5.949 0.051 3.169 0.908 0.947 0.808 0.016 0.005 0.025 0.015 0.032 0.027 11 C 5.872 0.128 3.093 0.814 0.971 0.925 0.017-0.012 0.011 0.016 0.028 0.011 12 C 6.658 -0.658 3.245 1.101 1.116 1.117 0.009 0.016 0.017 0.012 0.019 0.006 13 C 6.660 -0.660 3.246 1.099 1.137 1.098 0.012 0.020 0.017 0.013 0.011 0.005 14 N 7.362 -0.362 3.431 1.102 1.611 1.154 0.026-0.007 0.017 0.010 0.012 0.007 15 N 7.366 -0.366 3.444 1.424 1.338 1.094 0.002 0.021 0.015 0.007 0.012 0.008 16 C 6.535 -0.535 3.253 1.039 1.176 0.972 0.018 0.018 0.014 0.014 0.018 0.014 17 C 6.533 -0.533 3.252 0.975 1.130 1.080 0.014 0.020 0.023 0.023 0.012 0.005 18 H 0.820 0.180 0.820 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 19 H 0.817 0.183 0.817 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 H 0.778 0.222 0.778 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 21 H 0.809 0.191 0.809 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 22 H 0.786 0.214 0.786 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 23 H 0.786 0.214 0.786 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 24 H 0.817 0.183 0.817 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 25 H 0.782 0.218 0.782 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 26 H 0.817 0.183 0.817 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 27 H 0.779 0.221 0.779 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 28 H 0.810 0.190 0.810 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 29 H 0.790 0.210 0.790 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 30 H 0.690 0.310 0.690 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 31 H 0.691 0.309 0.691 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 _______________________________________________________________________________ Total charge = 166.00000 Mulliken bond orders 1 2 3 4 5 1 0.285172E+02 2 0.375683E+00 0.159923E+02 3 0.393047E+00 -0.119212E-01 0.159901E+02 4 -0.538640E-01 -0.159168E+00 0.533828E-03 0.660054E+01 5 0.371490E+00 -0.111755E+00 0.643100E-02 0.495826E+00 0.651421E+01 6 -0.495947E-01 0.459983E-03 -0.158898E+00 -0.325806E-04 0.361880E-02 7 0.360673E+00 0.643323E-02 -0.110588E+00 0.371692E-02 -0.804165E-01 8 -0.193226E+00 0.682531E+00 0.653548E-03 0.112882E+01 -0.191206E+00 9 -0.161875E+00 -0.208162E-01 0.143040E-01 -0.155619E+00 0.103114E+01 10 -0.194028E+00 0.119279E-02 0.667644E+00 -0.294591E-04 0.781216E-03 11 -0.164339E+00 0.138699E-01 -0.199049E-01 0.790504E-02 -0.104156E+00 12 0.107704E-01 -0.453191E-04 0.101545E-03 -0.100334E-01 -0.105039E+00 13 0.101296E-01 0.104925E-03 -0.322389E-03 -0.321265E-03 0.384438E-02 14 0.260523E-02 -0.151500E+00 -0.371963E-05 -0.114213E+00 0.104818E-01 15 0.583682E-03 -0.352012E-05 -0.154359E+00 -0.117761E-06 0.156386E-04 16 -0.194570E-02 0.135136E-05 0.243931E-01 0.408646E-07 -0.823985E-06 17 -0.177848E-02 0.256859E-01 0.193558E-05 0.492294E-02 -0.352485E-02 18 0.323154E-03 0.139402E-02 0.730526E-07 0.707244E-02 -0.205540E-03 19 0.655519E-04 0.120421E-03 -0.113279E-07 0.333520E-02 -0.380493E-04 20 -0.122900E-03 -0.343403E-03 -0.245023E-06 0.162352E-01 -0.677416E-03 21 0.139349E-03 0.644636E-04 -0.141358E-05 0.399723E-02 0.390366E-02 22 0.198281E-02 -0.370067E-03 -0.489562E-05 0.854402E-02 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-0.453760E-02 0.742873E+00 0.208434E-02 -0.169548E-03 -0.384424E-08 23 0.658433E-02 0.754548E+00 -0.175137E-02 -0.568461E-04 0.133988E-08 24 0.163410E-04 -0.880927E-09 0.146321E-04 0.000000E+00 -0.653593E-01 25 0.231355E-03 0.280991E-06 -0.170797E-03 0.409225E-13 -0.751499E-01 26 -0.385403E-03 -0.324870E-06 0.386136E-03 -0.558984E-13 -0.121238E+00 27 -0.739476E-01 -0.145308E-02 0.753850E+00 0.102895E-08 -0.778555E-04 28 -0.441911E-01 0.726955E-04 0.686508E+00 0.495162E-08 -0.349408E-05 29 -0.540708E-01 0.235845E-02 0.739193E+00 -0.582226E-08 -0.149364E-03 30 -0.412399E-05 -0.291691E-04 0.241943E-07 0.615025E+00 0.585178E-12 31 0.188645E-03 0.215025E-07 -0.259310E-04 -0.334399E-12 0.616234E+00 16 17 18 19 20 16 0.517986E+01 17 0.488428E-11 0.517831E+01 18 -0.962551E-13 0.742236E+00 0.569470E+00 19 0.000000E+00 0.692796E+00 -0.715736E-01 0.556173E+00 20 0.403595E-12 0.757002E+00 -0.695590E-01 -0.362992E-01 0.478807E+00 21 0.284753E-07 0.220351E-04 0.377508E-06 0.268581E-07 0.119542E-05 22 0.766686E-08 -0.101470E-03 0.242480E-03 -0.142426E-05 -0.907491E-04 23 -0.316046E-08 0.270242E-03 -0.714384E-04 0.635012E-05 0.291725E-03 24 0.690205E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 25 0.762702E+00 0.119216E-12 0.000000E+00 0.000000E+00 0.000000E+00 26 0.739414E+00 -0.274438E-12 0.000000E+00 0.000000E+00 -0.476567E-15 27 0.449787E-03 -0.228997E-08 -0.353033E-10 -0.562209E-13 0.372329E-10 28 0.267789E-04 0.229093E-07 -0.100984E-08 0.577059E-11 0.387159E-08 29 -0.156773E-03 0.141338E-07 0.255075E-09 -0.504476E-13 -0.303709E-08 30 0.325658E-12 -0.874746E-01 -0.162358E-02 -0.882416E-02 0.101514E-01 31 -0.864886E-01 -0.102505E-13 0.000000E+00 0.000000E+00 0.708416E-14 21 22 23 24 25 21 0.524570E+00 22 -0.536042E-01 0.493781E+00 23 -0.517276E-01 -0.508740E-01 0.499048E+00 24 0.582831E-11 0.151737E-12 -0.987322E-13 0.556112E+00 25 0.127487E-08 -0.872722E-09 0.419869E-10 -0.410181E-01 0.486070E+00 26 -0.426275E-09 0.247317E-09 -0.142129E-09 -0.661105E-01 -0.706952E-01 27 0.912506E-04 0.544601E-04 -0.541516E-04 0.961487E-05 0.344196E-03 28 0.222103E-01 -0.631238E-04 -0.576002E-04 0.380402E-07 0.110089E-05 29 -0.191031E-03 -0.150498E-04 0.109673E-03 -0.158011E-05 -0.951651E-04 30 -0.243792E-07 -0.560187E-05 0.250132E-05 0.000000E+00 0.108785E-14 31 0.959313E-10 -0.261812E-10 -0.158526E-10 -0.102367E-01 0.101927E-01 26 27 28 29 30 26 0.564414E+00 27 -0.103389E-03 0.486813E+00 28 0.779034E-06 -0.481201E-01 0.525464E+00 29 0.360072E-03 -0.498502E-01 -0.567022E-01 0.500052E+00 30 -0.964988E-15 -0.898849E-11 0.803402E-10 -0.351086E-10 0.444438E+00 31 -0.164444E-02 0.270692E-05 -0.227636E-07 -0.460959E-05 0.628393E-13 31 32 33 34 35 31 0.444524E+00 Mulliken and Mayer charge analysis MGC(A) ... Mulliken net atomic charges LOW(A) ... Lowdin net atomic charges V(A) ... Mayer total atomic valence F(A) ... Mayer free atomic valence atom MGC(A) LOW(A) V(A) F(A) __________________________________________ 1 Cu 0.130 -0.576 2.321 0.000 2 S -0.327 0.082 2.044 0.000 3 S -0.328 0.086 2.055 0.000 4 N -0.204 -0.169 3.006 0.000 5 N -0.168 0.005 3.179 0.000 6 N -0.201 -0.171 3.009 0.000 7 N -0.170 0.005 3.175 0.000 8 C 0.048 -0.183 4.032 0.000 9 C 0.128 -0.056 3.903 0.000 10 C 0.051 -0.183 4.026 0.000 11 C 0.128 -0.054 3.906 0.000 12 C -0.658 -0.511 3.828 0.000 13 C -0.660 -0.506 3.820 0.000 14 N -0.362 -0.298 3.116 0.000 15 N -0.366 -0.298 3.096 0.000 16 C -0.535 -0.445 3.872 0.000 17 C -0.533 -0.440 3.870 0.000 18 H 0.180 0.158 0.915 0.000 19 H 0.183 0.162 0.909 0.000 20 H 0.222 0.190 0.920 0.000 21 H 0.191 0.177 0.919 0.000 22 H 0.214 0.189 0.914 0.000 23 H 0.214 0.190 0.914 0.000 24 H 0.183 0.166 0.909 0.000 25 H 0.218 0.185 0.918 0.000 26 H 0.183 0.160 0.917 0.000 27 H 0.221 0.191 0.914 0.000 28 H 0.190 0.176 0.920 0.000 29 H 0.210 0.185 0.914 0.000 30 H 0.310 0.294 0.867 0.000 31 H 0.309 0.291 0.869 0.000 __________________________________________ Mayer Bond Order, B(AB) 1 2 3 4 5 1 0.554190E+02 2 0.603950E+00 0.306101E+02 3 0.620389E+00 0.153015E-01 0.306005E+02 4 0.262253E-01 0.760502E-01 0.379332E-02 0.114015E+02 5 0.454635E+00 0.606531E-02 0.242802E-01 0.107272E+01 0.111568E+02 6 0.255993E-01 0.365184E-02 0.818824E-01 0.307908E-02 0.145432E-01 7 0.449153E+00 0.244588E-01 0.664390E-02 0.161671E-01 0.219608E-01 8 0.667425E-02 0.117896E+01 0.829647E-02 0.159803E+01 0.554387E-02 9 0.303003E-01 0.209528E-01 0.123710E-01 0.390472E-01 0.151357E+01 10 0.472604E-02 0.773562E-02 0.116968E+01 0.292162E-02 0.827249E-02 11 0.295738E-01 0.119537E-01 0.198037E-01 0.117028E-01 0.149019E-01 12 0.894268E-02 0.402560E-02 0.149467E-02 0.280272E-01 -0.521132E-02 13 0.870860E-02 0.156144E-02 0.377662E-02 0.211891E-02 0.698686E-02 14 0.156754E-01 0.294865E-01 0.162516E-02 0.376114E-01 0.130813E-01 15 0.150882E-01 0.155055E-02 0.255782E-01 0.131741E-02 0.354662E-02 16 0.278977E-02 0.122900E-03 0.235637E-01 0.130291E-03 0.694761E-03 17 0.262418E-02 0.242713E-01 0.136906E-03 0.327702E-01 0.194737E-02 18 0.113622E-02 0.411079E-02 0.114258E-03 0.682423E-02 0.105333E-02 19 0.729061E-03 0.113374E-02 0.137441E-03 0.358110E-02 0.789468E-03 20 0.650019E-03 0.146214E-02 0.199588E-03 0.125513E-01 0.132618E-03 21 0.495311E-03 0.821322E-03 -0.849784E-04 0.312667E-02 0.505988E-02 22 0.167200E-02 0.162976E-02 0.526931E-03 0.655336E-02 0.764937E-02 23 0.225563E-02 0.192534E-02 0.457704E-03 0.979504E-02 0.211328E-02 24 0.703718E-03 0.830262E-04 0.871776E-03 0.194213E-04 0.608630E-04 25 0.575864E-03 0.182085E-03 0.126961E-02 0.396626E-04 0.984447E-04 26 0.101986E-02 0.119981E-03 0.390484E-02 0.162225E-03 0.319941E-03 27 0.201806E-02 0.382064E-03 0.187862E-02 0.108254E-02 0.105320E-02 28 0.491839E-03 -0.869240E-04 0.788048E-03 -0.111358E-04 -0.155370E-03 29 0.181785E-02 0.458592E-03 0.158830E-02 0.182289E-03 0.997540E-03 30 0.134963E-02 0.214846E-01 0.133663E-03 0.981440E-02 0.180604E-02 31 0.146380E-02 0.169331E-03 0.248573E-01 0.136548E-03 0.385836E-03 6 7 8 9 10 6 0.113931E+02 7 0.106058E+01 0.111656E+02 8 0.259808E-02 0.832525E-02 0.787198E+01 9 0.108121E-01 0.167841E-01 0.336722E-01 0.784176E+01 10 0.161613E+01 0.427833E-02 0.352967E-03 0.675992E-02 0.787236E+01 11 0.391776E-01 0.152071E+01 0.710818E-02 0.119806E+01 0.352989E-01 12 0.194447E-02 0.674448E-02 0.382506E-02 0.101798E+01 0.102340E-02 13 0.235907E-01 -0.269586E-02 0.963439E-03 -0.194298E-03 0.357346E-02 14 0.117564E-02 0.368328E-02 0.115674E+01 0.111992E-01 0.358973E-03 15 0.362017E-01 0.122746E-01 0.383054E-03 0.845896E-03 0.114362E+01 16 0.345372E-01 0.191198E-02 0.257001E-03 0.161231E-03 0.837618E-02 17 0.116744E-03 0.684153E-03 0.755313E-02 0.126568E-02 0.246969E-03 18 0.149092E-03 0.340910E-03 0.567931E-02 0.863286E-03 0.714046E-05 19 0.224444E-04 0.754426E-04 0.679639E-02 0.428400E-03 0.605926E-05 20 0.454567E-04 0.148892E-03 0.144734E-02 0.937383E-03 0.213621E-04 21 0.339060E-04 -0.148893E-03 0.665424E-03 -0.894126E-02 0.186914E-04 22 0.171821E-03 0.965772E-03 0.154356E-02 -0.720556E-02 0.372537E-03 23 0.998998E-03 0.105263E-02 0.974796E-03 -0.106096E-01 0.830854E-04 24 0.376808E-02 0.994613E-03 -0.674227E-06 -0.255648E-05 0.677305E-02 25 0.908232E-02 0.142607E-03 0.174056E-04 -0.118709E-05 0.147410E-02 26 0.892296E-02 0.102838E-02 0.119077E-04 0.146591E-03 0.632160E-02 27 0.125385E-01 0.114545E-02 0.745378E-04 0.369440E-02 0.126020E-02 28 0.323972E-02 0.575273E-02 0.153335E-04 0.482336E-02 0.741753E-03 29 0.476617E-02 0.949785E-02 0.415778E-03 0.309907E-02 0.143497E-02 30 0.143394E-03 0.382744E-03 -0.464362E-02 0.175132E-02 0.107278E-03 31 0.936147E-02 0.207600E-02 0.124223E-03 0.424616E-04 -0.556065E-02 11 12 13 14 15 11 0.783837E+01 12 0.110092E-02 0.948845E+01 13 0.101484E+01 -0.475622E-02 0.949969E+01 14 0.887908E-03 0.117237E-02 0.276201E-03 0.116084E+02 15 0.115730E-01 0.292100E-03 0.111711E-02 0.145721E-03 0.116362E+02 16 0.144814E-02 0.491985E-04 0.506050E-03 0.132530E-03 0.102797E+01 17 0.224028E-03 0.544507E-03 0.463836E-04 0.102908E+01 0.125524E-03 18 0.124827E-03 0.217318E-03 0.204883E-04 -0.398814E-02 0.112800E-04 19 -0.790997E-05 0.684431E-04 -0.114057E-05 -0.905505E-02 0.895318E-05 20 -0.405709E-05 0.339898E-04 0.308749E-04 -0.958163E-02 0.126750E-04 21 0.451374E-02 0.918445E+00 0.273836E-02 -0.292167E-04 -0.466000E-07 22 0.348658E-02 0.916976E+00 0.309078E-03 0.865735E-03 0.801162E-04 23 0.397038E-02 0.921219E+00 0.298288E-03 0.184211E-03 0.295753E-04 24 0.258773E-03 -0.352796E-05 0.126798E-03 0.483360E-05 -0.889306E-02 25 0.718160E-03 0.206959E-04 0.250498E-04 0.889051E-05 -0.973581E-02 26 0.957575E-03 0.222363E-04 0.298270E-03 0.983930E-05 -0.375526E-02 27 -0.114687E-01 0.435362E-03 0.920247E+00 0.278243E-04 0.106330E-03 28 -0.941439E-02 0.278722E-02 0.918364E+00 -0.126682E-04 -0.302027E-04 29 -0.705729E-02 0.308772E-03 0.917250E+00 0.903411E-04 0.838776E-03 30 0.644853E-04 0.756347E-04 0.166116E-03 0.834734E+00 0.739062E-04 31 0.159716E-02 0.152426E-03 0.100391E-03 0.901792E-04 0.835610E+00 16 17 18 19 20 16 0.919882E+01 17 0.496835E-05 0.919639E+01 18 0.144085E-04 0.922155E+00 0.724124E+00 19 0.399244E-05 0.927947E+00 -0.128868E-01 0.724921E+00 20 0.484946E-05 0.925483E+00 -0.111943E-01 -0.103418E-01 0.635230E+00 21 0.302585E-05 0.617826E-04 -0.219399E-04 0.605600E-06 -0.463113E-05 22 0.104875E-04 0.284277E-04 0.121645E-03 0.110466E-04 0.937270E-04 23 0.175832E-04 0.289931E-03 0.779280E-05 0.483327E-04 0.142941E-03 24 0.927883E+00 0.215711E-05 0.699436E-07 0.442548E-06 0.143374E-06 25 0.928772E+00 0.373568E-05 0.124697E-05 0.571653E-07 0.124528E-06 26 0.920706E+00 0.139269E-04 0.224791E-06 0.359980E-06 0.156279E-05 27 0.366359E-03 0.189570E-04 -0.147772E-05 0.660989E-05 0.545015E-05 28 0.788338E-04 0.236517E-05 -0.122295E-05 0.783867E-06 -0.178550E-05 29 0.401199E-04 0.122359E-04 0.957281E-05 0.234783E-06 0.424430E-05 30 0.518283E-06 -0.802048E-02 0.135357E-03 -0.278415E-03 0.772260E-02 31 -0.846774E-02 0.111056E-05 0.175066E-04 0.511066E-05 0.246185E-05 21 22 23 24 25 21 0.698616E+00 22 -0.122101E-01 0.658781E+00 23 -0.116732E-01 -0.103602E-01 0.659458E+00 24 0.115615E-05 0.329571E-06 0.594504E-05 0.724573E+00 25 -0.972251E-06 0.413131E-05 0.427518E-05 -0.108223E-01 0.644840E+00 26 -0.526084E-06 0.100589E-04 -0.112637E-05 -0.126859E-01 -0.112049E-01 27 0.107774E-03 0.293515E-04 0.706646E-04 0.358286E-04 0.158859E-03 28 0.161454E-01 0.237182E-03 0.858548E-04 0.223203E-05 -0.263396E-05 29 0.207545E-03 0.134972E-03 0.616970E-04 0.109243E-04 0.754981E-04 30 0.885021E-06 0.111829E-03 0.308996E-04 0.314455E-05 0.136829E-05 31 -0.165945E-05 -0.227415E-05 0.522184E-04 -0.381290E-03 0.731502E-02 26 27 28 29 30 26 0.716857E+00 27 0.189059E-05 0.644806E+00 28 -0.197171E-04 -0.114373E-01 0.700747E+00 29 0.176506E-03 -0.101380E-01 -0.125108E-01 0.666253E+00 30 0.168675E-04 0.510550E-04 -0.261215E-05 -0.627775E-06 0.512207E+00 31 0.108975E-03 0.213130E-04 0.347005E-06 0.104112E-03 0.395256E-06 31 32 33 34 35 31 0.512450E+00 _______________________________________________________________________________ ------------------------------------------------------------------------ DGAUSS/UNICHEM POINT CHARGE FITTING Density of points (pts/A**3) ....= 10.0000 Surface radius scaling ..........= 1.0000 Exclusion distance (A)...........= 2.8000 Memory (words) ..................= 18751 BOUNDING BOX DIMENSIONS (AU) MINIMUM MAXIMUM RESOLUTION X -10.525597 10.525597 25 Y -10.964164 10.964164 26 Z -17.104095 17.104096 40 ------------------------------------------------------------------------ Number of points used ......... = 5885 Number of points generated .... = 26000 Percentage of points used ..... = 22.6 RMS deviation of fit .......... = 0.055474 Average square deviation ...... = 0.000036 ------------------------------------------------------------------------ ATOMIC GEOMETRY FIT CHARGE NO. X Y Z 29 3.01379 -0.90543 0.88164 0.244092 16 4.64556 0.71991 4.70774 -0.503708 16 4.97710 -3.93845 -1.68901 -0.504545 7 -0.56141 1.44587 4.76426 -0.196342 7 -0.40285 0.46361 2.34083 -0.249073 7 1.37165 -1.47992 -4.63951 -0.177918 7 0.87158 -0.21844 -2.39093 -0.280662 6 1.61929 1.32575 6.01747 0.342821 6 -2.02489 1.35142 0.60241 0.201617 6 3.35719 -3.01101 -4.48247 0.370033 6 -1.53245 0.46880 -1.96132 0.191049 6 -4.08478 3.23149 1.29422 -0.263267 6 -3.58081 0.13690 -3.95198 -0.310021 7 1.52862 1.69719 8.64955 -0.522374 7 4.26351 -4.06510 -6.76148 -0.561321 6 2.63237 -4.07076 -9.01780 0.206771 6 -0.78888 2.61314 9.87610 0.145992 1 -1.33539 4.55725 9.30114 -0.025725 1 -0.50570 2.56428 11.94464 0.002123 1 -2.37309 1.35762 9.38159 -0.005022 1 -5.41946 3.54997 -0.27134 0.064196 1 -3.22776 5.06925 1.80422 0.060923 1 -5.13700 2.59727 2.98120 0.050769 1 3.65780 -5.01884 -10.56945 -0.009437 1 2.21228 -2.11402 -9.58634 -0.025613 1 0.79528 -5.03894 -8.70775 -0.039684 1 -2.87051 0.67225 -5.83771 0.063977 1 -5.28131 1.25417 -3.50905 0.077244 1 -4.15687 -1.87108 -4.08831 0.075816 1 3.18210 2.40041 9.35008 0.290928 1 5.15505 -5.74457 -6.43263 0.286362 Sum of partial charges ..... -1.000000 ------------------------------------------------------------------------ TIME: PCF Required 662.56 CPU s / 665.00 Elapsed s ----------------------------------------------------------------------------- DGAUSS VOLUMETRIC PROPERTY CALCULATION ----------------------------------------------------------------------------- Beginning Cpu time 2914.55 s / elapsed time 2923.00 s DEFINING BOX PARAMETERS (AU) MIN MAX RESOLUTION X -11.09 10.82 30 Y -11.41 10.74 30 Z -16.24 17.61 30 VOLUMETRIC PROPERTIES MEMORY REQUIREMENT: 64214 ( 27000 TOTAL POINTS TO BE EVALUATED ) ------------------------UniChem Monitor Information------------------------ | Message from: VOL_MODEN | | Beginning computation of density and orbitals | | Integer argument 0 Real argument 0.000000 | ------------------------End of Monitor Information ------------------------ TOTAL ELECTRON DENSITY IS COMPUTED 103 ALPHA MOLECULAR ORBITAL(S) WILL BE COMPUTED POTENTIAL IS COMPUTED FROM GAUSSIAN/MO BASIS ------------------------UniChem Monitor Information------------------------ | Message from: VOL_ESP | | Beginning computation of ESP values for gaussian basis | | Integer argument 0 Real argument 0.000000 | ------------------------End of Monitor Information ------------------------ ELECTROSTATIC POTENTIAL IS COMPUTED FROM TRUE BASIS CREATING DEFORMATION DENSITY TIME: Computation Completed 613.47 CPU s / 634.00 Elapsed s Adding Total density to data file Adding Electrostatic potential to data file Adding Deformation Density to data file Adding orbital number 1 with eigenvalue -8748.35988 to data file Adding orbital number 2 with eigenvalue -2393.58355 to data file Adding orbital number 3 with eigenvalue -2393.57847 to data file Adding orbital number 4 with eigenvalue -1038.65274 to data file Adding orbital number 5 with eigenvalue -911.25944 to data file Adding orbital number 6 with eigenvalue -911.22435 to data file Adding orbital number 7 with eigenvalue -911.09876 to data file Adding orbital number 8 with eigenvalue -378.68699 to data file Adding orbital number 9 with eigenvalue -378.63689 to data file Adding orbital number 10 with eigenvalue -378.61489 to data file Adding orbital number 11 with eigenvalue -378.59923 to data file Adding orbital number 12 with eigenvalue -377.87188 to data file Adding orbital number 13 with eigenvalue -377.86459 to data file Adding orbital number 14 with eigenvalue -268.58746 to data file Adding orbital number 15 with eigenvalue -268.56768 to data file Adding orbital number 16 with eigenvalue -267.96221 to data file Adding orbital number 17 with eigenvalue -267.92255 to data file Adding orbital number 18 with eigenvalue -267.54345 to data file Adding orbital number 19 with eigenvalue -267.51481 to data file Adding orbital number 20 with eigenvalue -266.97099 to data file Adding orbital number 21 with eigenvalue -266.96917 to data file Adding orbital number 22 with eigenvalue -203.94050 to data file Adding orbital number 23 with eigenvalue -203.93451 to data file Adding orbital number 24 with eigenvalue -150.45827 to data file Adding orbital number 25 with eigenvalue -150.45266 to data file Adding orbital number 26 with eigenvalue -150.26509 to data file Adding orbital number 27 with eigenvalue -150.26455 to data file Adding orbital number 28 with eigenvalue -150.21494 to data file Adding orbital number 29 with eigenvalue -150.20344 to data file Adding orbital number 30 with eigenvalue -107.99044 to data file Adding orbital number 31 with eigenvalue -68.34540 to data file Adding orbital number 32 with eigenvalue -68.28159 to data file Adding orbital number 33 with eigenvalue -67.99715 to data file Adding orbital number 34 with eigenvalue -20.83267 to data file Adding orbital number 35 with eigenvalue -20.59871 to data file Adding orbital number 36 with eigenvalue -19.50327 to data file Adding orbital number 37 with eigenvalue -19.30523 to data file Adding orbital number 38 with eigenvalue -17.13004 to data file Adding orbital number 39 with eigenvalue -15.99475 to data file Adding orbital number 40 with eigenvalue -14.75629 to data file Adding orbital number 41 with eigenvalue -14.32414 to data file Adding orbital number 42 with eigenvalue -14.15056 to data file Adding orbital number 43 with eigenvalue -13.77709 to data file Adding orbital number 44 with eigenvalue -12.79211 to data file Adding orbital number 45 with eigenvalue -12.66805 to data file Adding orbital number 46 with eigenvalue -12.10090 to data file Adding orbital number 47 with eigenvalue -10.69437 to data file Adding orbital number 48 with eigenvalue -9.87080 to data file Adding orbital number 49 with eigenvalue -8.50343 to data file Adding orbital number 50 with eigenvalue -8.43788 to data file Adding orbital number 51 with eigenvalue -8.40081 to data file Adding orbital number 52 with eigenvalue -8.35304 to data file Adding orbital number 53 with eigenvalue -7.88731 to data file Adding orbital number 54 with eigenvalue -7.53908 to data file Adding orbital number 55 with eigenvalue -7.44757 to data file Adding orbital number 56 with eigenvalue -7.41513 to data file Adding orbital number 57 with eigenvalue -7.25081 to data file Adding orbital number 58 with eigenvalue -6.77997 to data file Adding orbital number 59 with eigenvalue -6.58317 to data file Adding orbital number 60 with eigenvalue -6.48100 to data file Adding orbital number 61 with eigenvalue -6.40153 to data file Adding orbital number 62 with eigenvalue -6.08570 to data file Adding orbital number 63 with eigenvalue -5.91990 to data file Adding orbital number 64 with eigenvalue -5.85743 to data file Adding orbital number 65 with eigenvalue -5.50932 to data file Adding orbital number 66 with eigenvalue -5.15420 to data file Adding orbital number 67 with eigenvalue -4.95665 to data file Adding orbital number 68 with eigenvalue -4.60581 to data file Adding orbital number 69 with eigenvalue -4.06469 to data file Adding orbital number 70 with eigenvalue -3.76385 to data file Adding orbital number 71 with eigenvalue -2.79646 to data file Adding orbital number 72 with eigenvalue -2.72010 to data file Adding orbital number 73 with eigenvalue -2.34605 to data file Adding orbital number 74 with eigenvalue -2.08318 to data file Adding orbital number 75 with eigenvalue -1.88281 to data file Adding orbital number 76 with eigenvalue -1.82459 to data file Adding orbital number 77 with eigenvalue -1.52831 to data file Adding orbital number 78 with eigenvalue -1.38138 to data file Adding orbital number 79 with eigenvalue -1.22433 to data file Adding orbital number 80 with eigenvalue -1.14669 to data file Adding orbital number 81 with eigenvalue -1.12182 to data file Adding orbital number 82 with eigenvalue -0.39828 to data file Adding orbital number 83 with eigenvalue -0.02584 to data file Adding orbital number 84 with eigenvalue 1.40775 to data file Adding orbital number 85 with eigenvalue 3.16368 to data file Adding orbital number 86 with eigenvalue 3.76035 to data file Adding orbital number 87 with eigenvalue 4.03686 to data file Adding orbital number 88 with eigenvalue 4.20719 to data file Adding orbital number 89 with eigenvalue 4.36829 to data file Adding orbital number 90 with eigenvalue 4.53081 to data file Adding orbital number 91 with eigenvalue 4.70802 to data file Adding orbital number 92 with eigenvalue 4.98948 to data file Adding orbital number 93 with eigenvalue 5.13310 to data file Adding orbital number 94 with eigenvalue 5.15284 to data file Adding orbital number 95 with eigenvalue 5.37729 to data file Adding orbital number 96 with eigenvalue 5.47339 to data file Adding orbital number 97 with eigenvalue 6.23334 to data file Adding orbital number 98 with eigenvalue 6.38842 to data file Adding orbital number 99 with eigenvalue 6.45771 to data file Adding orbital number 100 with eigenvalue 6.50242 to data file Adding orbital number 101 with eigenvalue 6.64865 to data file Adding orbital number 102 with eigenvalue 6.70160 to data file Adding orbital number 103 with eigenvalue 6.80092 to data file TIME: Volumetric required 614.31 CPU s / 634.00 Elapsed s ----------------------------------------------------------------------------- MOMENT ORIGIN IS CENTER OF MASS MULTIPOLE MOMENTS _______________________________________________________________________________ Calculated in reference to: 0.8725 -0.2665 0.2573 Dipole moment (Debye): total= 4.57664 x= -4.31105253 y= 1.21466535 z= -0.94076234 TIME: Properties calculated in 1278.15 CPU s / 1300.00 Elapsed s >>>>>>> LEAVING ROUTINE: DGauss AT 10:22:19 ON 06/16/ 0 ELAPSED: 3557.00000 CPU: 3528.83000 (ALL TIMES IN SECONDS) +++ Normal termination of DGauss CPU time: 3528.89 Total elapsed time: 3557.00 All times in seconds