******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Sep 11 11:17:28 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 1.41815 * 1 3 H 1.50000 * 120.00000 * 1 2 4 H 1.50000 * 120.00000 * 180.00000 * 1 3 2 5 H 1.50000 * 120.00000 * -180.00000 * 2 1 4 6 H 1.50000 * 120.00000 * 180.00000 * 2 5 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 H -0.7500 1.2990 0.0000 4 H -0.7500 -1.2990 0.0000 5 H 2.1682 1.2990 0.0000 6 H 2.1682 -1.2990 0.0000 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 : D2h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6 CYCLE: 1 TIME: 0.027 TIME LEFT: 24.00H GRAD.: 284.250 HEAT: 74.16458 CYCLE: 2 TIME: 0.025 TIME LEFT: 24.00H GRAD.: 117.096 HEAT: 28.62226 CYCLE: 3 TIME: 0.024 TIME LEFT: 24.00H GRAD.: 31.115 HEAT: 17.14509 CYCLE: 4 TIME: 0.013 TIME LEFT: 24.00H GRAD.: 7.550 HEAT: 16.65892 CYCLE: 5 TIME: 0.013 TIME LEFT: 24.00H GRAD.: 1.243 HEAT: 16.61774 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 11:17:29 1997 FINAL HEAT OF FORMATION = 16.61206 KCAL = 69.50486 KJ TOTAL ENERGY = -297.89117 EV ELECTRONIC ENERGY = -722.51134 EV POINT GROUP: D2h CORE-CORE REPULSION = 424.62018 EV IONIZATION POTENTIAL = 10.64388 NO. OF FILLED LEVELS = 6 MOLECULAR WEIGHT = 28.054 SCF CALCULATIONS = 12 COMPUTATION TIME = 0.160 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 1.32168 * 1 3 H 1.08591 * 123.39971 * 1 2 4 H 1.08598 * 113.47742 * 179.98329 * 1 3 2 5 H 1.08594 * 123.39288 * -179.99695 * 2 1 4 6 H 1.08601 * 113.48842 * 179.98997 * 2 5 1 MOLECULAR POINT GROUP : D2h EIGENVALUES -32.94669 -21.00694 -16.12787 -15.24717 -11.93408 -10.64388 1.23014 3.62760 3.87491 4.22473 5.48414 5.75052 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.152187 4.1522 2 C -0.152174 4.1522 3 H 0.076296 0.9237 4 H 0.075874 0.9241 5 H 0.076303 0.9237 6 H 0.075888 0.9241 DIPOLE X Y Z TOTAL POINT-CHG. 0.000 0.002 0.000 0.002 HYBRID 0.000 -0.001 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 1.3217 0.0000 0.0000 3 H -0.5978 0.9066 0.0000 4 H -0.5934 -0.9095 0.0003 5 H 1.9194 0.9067 -0.0002 6 H 1.9150 -0.9096 0.0001 ATOMIC ORBITAL ELECTRON POPULATIONS 1.18033 0.96257 1.00929 1.00000 1.18033 0.96257 1.00927 1.00000 0.92370 0.92413 0.92370 0.92411 TOTAL CPU TIME: 0.17 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM