******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.01 CALC'D. 28-Jul-93 * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************050BY050 PARAMETER DEPENDENCE DATA REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) DESCRIPTIONS OF THE FUNCTIONS USED SYMMETRY PRECISE singlet formaldehyde c2v EXAMPLE 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 O 2 C 1.00000 * 1 3 H 1.10000 * 122.10000 * 2 1 4 Br 1.10000 * 122.10000 * 180.00000 * 2 1 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.0000 0.0000 0.0000 3 H 1.5845 0.9318 0.0000 4 Br 1.5845 -0.9318 0.0000 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 9 INTERATOMIC DISTANCES 0 O 1 C 2 H 3 Br 4 ------------------------------------------------------ O 1 0.000000 C 2 1.000000 0.000000 H 3 1.838227 1.100000 0.000000 Br 4 1.838227 1.100000 1.863668 0.000000 CYCLE: 1 TIME: 1.24 TIME LEFT: 3597.6 GRAD.: 1086.584 HEAT: 178.8685 CYCLE: 2 TIME: 1.22 TIME LEFT: 3596.4 GRAD.: 430.469 HEAT: 30.70598 CYCLE: 3 TIME: 1.07 TIME LEFT: 3595.3 GRAD.: 198.049 HEAT:-10.94249 CYCLE: 4 TIME: 1.06 TIME LEFT: 3594.3 GRAD.: 54.130 HEAT:-30.23363 CYCLE: 5 TIME: 1.06 TIME LEFT: 3593.2 GRAD.: 14.745 HEAT:-35.16431 CYCLE: 6 TIME: 0.53 TIME LEFT: 3592.7 GRAD.: 6.577 HEAT:-35.11427 CYCLE: 7 TIME: 0.53 TIME LEFT: 3592.1 GRAD.: 1.702 HEAT:-35.34426 CYCLE: 8 TIME: 0.53 TIME LEFT: 3591.6 GRAD.: 3.117 HEAT:-35.35536 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 9 TIME: 0.53 TIME LEFT: 3591.1 GRAD.: 0.399 HEAT:-35.35901 HEAT OF FORMATION TEST SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- SYMMETRY PRECISE singlet formaldehyde c2v EXAMPLE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED MNDO CALCULATION VERSION 6.01 28-Jul-93 FINAL HEAT OF FORMATION = -35.35914 KCAL TOTAL ENERGY = -811.90179 EV ELECTRONIC ENERGY = -1559.29776 EV CORE-CORE REPULSION = 747.39597 EV IONIZATION POTENTIAL = 11.62855 NO. OF FILLED LEVELS = 9 MOLECULAR WEIGHT = 108.922 SCF CALCULATIONS = 19 COMPUTATION TIME = 9.626 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 O 2 C 1.20409 * 1 3 H 1.10020 * 127.05496 * 2 1 4 Br 1.87144 * 123.38527 * 179.99500 * 2 1 3 INTERATOMIC DISTANCES 0 O 1 C 2 H 3 Br 4 ------------------------------------------------------ O 1 0.000000 C 2 1.204094 0.000000 H 3 2.063205 1.100200 0.000000 Br 4 2.726182 1.871442 2.468071 0.000000 EIGENVALUES -44.19678 -27.13417 -24.28951 -17.81770 -17.15819 -15.58847 -12.14884 -12.14788 -11.62855 -0.04426 0.06130 2.91008 6.17528 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 O -0.2146 6.2146 2 C 0.2920 3.7080 3 H 0.0742 0.9258 4 Br -0.1516 7.1516 DIPOLE X Y Z TOTAL POINT-CHG. 0.727 1.450 0.000 1.623 HYBRID 0.305 0.123 0.000 0.328 SUM 1.032 1.573 -0.000 1.881 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.2041 0.0000 0.0000 3 H 1.8671 0.8780 0.0000 4 Br 2.2339 -1.5626 0.0001 ATOMIC ORBITAL ELECTRON POPULATIONS 1.87970 1.20748 1.80731 1.32011 1.27332 0.87003 0.84710 0.71752 0.92584 1.98921 1.73384 1.46617 1.96236 TOTAL CPU TIME: 9.81 SECONDS == MOPAC DONE ==