******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Wed Jun 8 16:38:35 1994 * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * T= - A TIME OF 1.0 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100E-01 ***********************************************************************030BY030 T=1.0D NOINTER GNORM=0.01 PM3 PRECISE GEO-OK OUTMO CH2 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 H 1.06000 * 1 3 H 1.06000 * 109.47000 * 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.0600 0.0000 0.0000 3 H -0.3533 0.9994 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 : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 3 CYCLE: 1 TIME: 0.06 TIME LEFT: 86399.8 GRAD.: 6.400 HEAT: 113.2481 CYCLE: 2 TIME: 0.04 TIME LEFT: 86399.8 GRAD.: 1.886 HEAT: 113.2237 CYCLE: 3 TIME: 0.04 TIME LEFT: 86399.7 GRAD.: 0.045 HEAT: 113.2202 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=0.01 PM3 PRECISE GEO-OK OUTMO CH2 symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Wed Jun 8 16:38:36 1994 FINAL HEAT OF FORMATION = 113.22017 KCAL = 473.71321 KJ TOTAL ENERGY = -144.39607 EV ELECTRONIC ENERGY = -232.15162 EV POINT GROUP: C2v CORE-CORE REPULSION = 87.75555 EV IONIZATION POTENTIAL = 9.25340 NO. OF FILLED LEVELS = 3 MOLECULAR WEIGHT = 14.027 SCF CALCULATIONS = 7 COMPUTATION TIME = 0.370 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 H 1.09240 * 1 3 H 1.09240 * 103.66434 * 1 2 MOLECULAR POINT GROUP : C2v EIGENVALUES -25.48410 -13.63645 -9.25340 -0.99955 3.82866 4.07596 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.184869 3.8151 2 H -0.092434 1.0924 3 H -0.092435 1.0924 DIPOLE X Y Z TOTAL POINT-CHG. -0.370 -0.471 0.000 0.599 HYBRID 1.300 1.654 0.000 2.103 SUM 0.929 1.182 0.000 1.504 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.0924 0.0000 0.0000 3 H -0.2581 1.0615 0.0000 ATOMIC ORBITAL ELECTRON POPULATIONS 1.65671 1.03136 1.12707 0.00000 1.09243 1.09243 TOTAL CPU TIME: 0.47 SECONDS == MOPAC DONE == JOB FINISHED