******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Sep 11 11:43:47 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite F symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.32168 * 1 3 H 1.08591 * 120.00000 * 1 2 4 H 1.08598 * 120.00000 * 120.00000 * 1 3 2 5 H 1.08598 * 120.00000 * 120.00000 * 1 4 2 6 H 1.08591 * 120.00000 * 0.00000 * 2 1 3 7 H 1.08598 * 120.00000 * 120.00000 * 2 6 1 8 H 1.08598 * 120.00000 * 120.00000 * 2 7 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.3217 0.0000 0.0000 3 H -0.5430 0.9404 0.0000 4 H -0.1357 -0.7054 0.8145 5 H -0.3987 -0.2245 -0.9849 6 H 1.8646 0.9404 0.0000 7 H 1.4574 -0.7054 -0.8145 8 H 1.7204 -0.2245 0.9849 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C2 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7 CYCLE: 1 TIME: 0.039 TIME LEFT: 24.00H GRAD.: 95.502 HEAT:-8.524157 CYCLE: 2 TIME: 0.041 TIME LEFT: 24.00H GRAD.: 20.742 HEAT:-16.14226 CYCLE: 3 TIME: 0.027 TIME LEFT: 24.00H GRAD.: 8.219 HEAT:-16.88386 CYCLE: 4 TIME: 0.033 TIME LEFT: 24.00H GRAD.: 17.895 HEAT:-17.24341 CYCLE: 5 TIME: 0.034 TIME LEFT: 24.00H GRAD.: 16.068 HEAT:-17.86742 CYCLE: 6 TIME: 0.021 TIME LEFT: 24.00H GRAD.: 11.419 HEAT:-17.97055 CYCLE: 7 TIME: 0.021 TIME LEFT: 24.00H GRAD.: 2.000 HEAT:-18.15138 CYCLE: 8 TIME: 0.021 TIME LEFT: 24.00H GRAD.: 1.481 HEAT:-18.15529 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 <plaintext> Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Thu Sep 11 11:43:49 1997 FINAL HEAT OF FORMATION = -18.15872 KCAL = -75.97608 KJ TOTAL ENERGY = -330.06433 EV ELECTRONIC ENERGY = -922.77803 EV POINT GROUP: D3d CORE-CORE REPULSION = 592.71371 EV IONIZATION POTENTIAL = 11.97294 NO. OF FILLED LEVELS = 7 MOLECULAR WEIGHT = 30.069 SCF CALCULATIONS = 18 COMPUTATION TIME = 0.316 SECONDS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.50449 * 1 3 H 1.09758 * 111.65507 * 1 2 4 H 1.09775 * 107.32251 * 122.65599 * 1 3 2 5 H 1.09766 * 107.22273 * 122.48723 * 1 4 2 6 H 1.09756 * 111.67553 * -59.27647 * 2 1 3 7 H 1.09772 * 107.31094 * 122.61876 * 2 6 1 8 H 1.09757 * 107.23398 * 122.52111 * 2 7 1 MOLECULAR POINT GROUP : D3d EIGENVALUES -34.29556 -22.98079 -15.19150 -15.18397 -13.79974 -11.97989 -11.97294 3.89200 4.02568 4.02869 4.34703 4.87557 4.92160 4.92549 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.105394 4.1054 2 C -0.105421 4.1054 3 H 0.035185 0.9648 4 H 0.035288 0.9647 5 H 0.034954 0.9650 6 H 0.035177 0.9648 7 H 0.035241 0.9648 8 H 0.034971 0.9650 DIPOLE X Y Z TOTAL POINT-CHG. 0.000 0.000 0.000 0.001 HYBRID 0.000 0.000 0.000 0.001 SUM 0.000 0.000 0.000 0.000 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5045 0.0000 0.0000 3 H -0.4050 1.0201 0.0000 4 H -0.4049 -0.5125 0.8823 5 H -0.4035 -0.5087 -0.8850 6 H 1.9099 0.5211 -0.8768 7 H 1.9088 -1.0205 -0.0107 8 H 1.9087 0.5006 0.8892 ATOMIC ORBITAL ELECTRON POPULATIONS 1.13411 0.95745 1.00691 1.00693 1.13409 0.95746 1.00679 1.00708 0.96481 0.96471 0.96505 0.96482 0.96476 0.96503 TOTAL CPU TIME: 0.33 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM