******************************************************************************* ** [MOPAC] Ver.6 ; by Dr. James J.P. Stewart, ** ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ** MOPAC6.03 ON Windows95,NT,XP ; by N.Senda(Tencube) 2008.04.26 ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.03 CALC'D. 12-Apr-17 * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * EF - USE EF ROUTINE FOR MINIMUM SEARCH * PM3 - THE PM3 HAMILTONIAN TO BE USED ***********************************************************************070BY090 0 ------------------------------------------------------------------------------- PM3 EF 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 Cl 1.76000 * 1 3 H 1.10000 * 109.00000 * 1 2 4 H 1.10000 * 109.00000 * 120.00000 * 1 2 3 5 H 1.10000 * 109.00000 * -120.00000 * 1 2 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000 2 Cl 1.7600 .0000 .0000 3 H -.3581 1.0401 .0000 4 H -.3581 -.5200 -.9007 5 H -.3581 -.5200 .9007 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). Cl: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7 INTERATOMIC DISTANCES 0 C 1 Cl 2 H 3 H 4 H 5 ------------------------------------------------------------------ C 1 .000000 Cl 2 1.760000 .000000 H 3 1.100000 2.359703 .000000 H 4 1.100000 2.359703 1.801455 .000000 H 5 1.100000 2.359703 1.801455 1.801455 .000000 CYCLE: 1 TIME: .00 TIME LEFT: 3600.0 GRAD.: 11.466 HEAT:-14.54755 CYCLE: 2 TIME: .00 TIME LEFT: 3600.0 GRAD.: 7.993 HEAT:-14.61057 CYCLE: 3 TIME: .00 TIME LEFT: 3600.0 GRAD.: 1.697 HEAT:-14.67730 CYCLE: 4 TIME: .00 TIME LEFT: 3600.0 GRAD.: 1.222 HEAT:-14.67859 CYCLE: 5 TIME: .00 TIME LEFT: 3600.0 GRAD.: .528 HEAT:-14.68045 CYCLE: 6 TIME: .00 TIME LEFT: 3600.0 GRAD.: .481 HEAT:-14.68057 CYCLE: 7 TIME: .00 TIME LEFT: 3600.0 GRAD.: .117 HEAT:-14.68087 ------------------------------------------------------------------------------- PM3 EF GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM3 CALCULATION VERSION 6.03 12-Apr-17 FINAL HEAT OF FORMATION = -14.68087 KCAL TOTAL ENERGY = -481.72682 EV ELECTRONIC ENERGY = -941.15711 EV CORE-CORE REPULSION = 459.43028 EV IONIZATION POTENTIAL = 10.47710 NO. OF FILLED LEVELS = 7 MOLECULAR WEIGHT = 50.488 SCF CALCULATIONS = 8 COMPUTATION TIME = .000 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 Cl 1.76447 * 1 3 H 1.09408 * 109.93604 * 1 2 4 H 1.09407 * 109.92416 * 119.99464 * 1 2 3 5 H 1.09408 * 109.93320 * -120.01205 * 1 2 3 INTERATOMIC DISTANCES 0 C 1 Cl 2 H 3 H 4 H 5 ------------------------------------------------------------------ C 1 .000000 Cl 2 1.764475 .000000 H 3 1.094084 2.372102 .000000 H 4 1.094065 2.371930 1.781452 .000000 H 5 1.094078 2.372060 1.781568 1.781451 .000000 EIGENVALUES -55.27652 -27.88221 -14.81060 -14.81019 -13.86852 -10.47716 -10.47710 1.32673 3.64992 3.76661 3.76684 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -.0856 4.0856 2 Cl -.0638 7.0638 3 H .0498 .9502 4 H .0498 .9502 5 H .0498 .9502 DIPOLE X Y Z TOTAL POINT-CHG. -.808 .000 .000 .808 HYBRID -.568 .000 .000 .568 SUM -1.377 .000 .000 1.377 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000 2 Cl 1.7645 .0000 .0000 3 H -.3731 1.0285 .0000 4 H -.3728 -.5142 -.8908 5 H -.3730 -.5145 .8906 ATOMIC ORBITAL ELECTRON POPULATIONS 1.16361 .87671 1.02263 1.02264 1.98150 1.09131 1.99550 1.99550 .95019 .95022 .95020 TOTAL CPU TIME: .02 SECONDS == MOPAC DONE ==