AM1 PRECISE EF XYZ Name: Acetonitrilo MOPAC file created on 18/9 19:8:11 2005 by HYPERCHEM CYCLE: 1 TIME: .02 TIME LEFT: 86200.0 GRAD.: 134.529 HEAT: 24.9187 CYCLE: 2 TIME: .00 TIME LEFT: 86200.0 GRAD.: 62.694 HEAT: 22.2057 CYCLE: 3 TIME: .01 TIME LEFT: 86200.0 GRAD.: 38.373 HEAT: 21.0361 CYCLE: 4 TIME: .01 TIME LEFT: 86200.0 GRAD.: 21.166 HEAT: 20.2764 CYCLE: 5 TIME: .01 TIME LEFT: 86200.0 GRAD.: 16.181 HEAT: 20.0250 CYCLE: 6 TIME: .01 TIME LEFT: 86199.9 GRAD.: 13.172 HEAT: 19.8939 CYCLE: 7 TIME: .00 TIME LEFT: 86199.9 GRAD.: 12.912 HEAT: 19.6827 CYCLE: 8 TIME: .01 TIME LEFT: 86199.9 GRAD.: 11.955 HEAT: 19.4319 CYCLE: 9 TIME: .01 TIME LEFT: 86199.9 GRAD.: 6.023 HEAT: 19.3054 CYCLE: 10 TIME: .01 TIME LEFT: 86199.9 GRAD.: 1.756 HEAT: 19.2850 CYCLE: 11 TIME: .01 TIME LEFT: 86199.9 GRAD.: .857 HEAT: 19.2832 CYCLE: 12 TIME: .01 TIME LEFT: 86199.9 GRAD.: .763 HEAT: 19.2826 CYCLE: 13 TIME: .01 TIME LEFT: 86199.9 GRAD.: .771 HEAT: 19.2815 CYCLE: 14 TIME: .00 TIME LEFT: 86199.9 GRAD.: .720 HEAT: 19.2805 CYCLE: 15 TIME: .01 TIME LEFT: 86199.9 GRAD.: .582 HEAT: 19.2797 CYCLE: 16 TIME: .02 TIME LEFT: 86199.9 GRAD.: .504 HEAT: 19.2793 CYCLE: 17 TIME: .01 TIME LEFT: 86199.8 GRAD.: .434 HEAT: 19.2790 CYCLE: 18 TIME: .01 TIME LEFT: 86199.8 GRAD.: .302 HEAT: 19.2788 CYCLE: 19 TIME: .01 TIME LEFT: 86199.8 GRAD.: .189 HEAT: 19.2787 CYCLE: 20 TIME: .01 TIME LEFT: 86199.8 GRAD.: .161 HEAT: 19.2786 CYCLE: 21 TIME: .01 TIME LEFT: 86199.8 GRAD.: .162 HEAT: 19.2786 CYCLE: 22 TIME: .00 TIME LEFT: 86199.8 GRAD.: .139 HEAT: 19.2785 CYCLE: 23 TIME: .01 TIME LEFT: 86199.8 GRAD.: .112 HEAT: 19.2785 CYCLE: 24 TIME: .01 TIME LEFT: 86199.8 GRAD.: .115 HEAT: 19.2785 CYCLE: 25 TIME: .01 TIME LEFT: 86199.8 GRAD.: .155 HEAT: 19.2785 CYCLE: 26 TIME: .01 TIME LEFT: 86199.8 GRAD.: .207 HEAT: 19.2784 CYCLE: 27 TIME: .00 TIME LEFT: 86199.8 GRAD.: .231 HEAT: 19.2784 CYCLE: 28 TIME: .01 TIME LEFT: 86199.8 GRAD.: .209 HEAT: 19.2783 CYCLE: 29 TIME: .01 TIME LEFT: 86199.7 GRAD.: .193 HEAT: 19.2783 CYCLE: 30 TIME: .01 TIME LEFT: 86199.7 GRAD.: .207 HEAT: 19.2782 CYCLE: 31 TIME: .01 TIME LEFT: 86199.7 GRAD.: .252 HEAT: 19.2782 CYCLE: 32 TIME: .00 TIME LEFT: 86199.7 GRAD.: .234 HEAT: 19.2781 CYCLE: 33 TIME: .01 TIME LEFT: 86199.7 GRAD.: .118 HEAT: 19.2780 CYCLE: 34 TIME: .01 TIME LEFT: 86199.7 GRAD.: .027 HEAT: 19.2780 CYCLE: 35 TIME: .01 TIME LEFT: 86199.7 GRAD.: .002 HEAT: 19.2780 SUMMARY OF AM1 CALCULATION VERSION 6.00 C2 H3 N 2005/09/19 AM1 PRECISE EF XYZ Name: Acetonitrilo MOPAC file created on 18/9 19:8:11 2005 by HYPERCHEM GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 19.278013 KCAL ELECTRONIC ENERGY = -1204.677819 EV CORE-CORE REPULSION = 700.786487 EV DIPOLE = 2.89421 DEBYE NO. OF FILLED LEVELS = 8 IONIZATION POTENTIAL = 12.464130 EV MOLECULAR WEIGHT = 41.052 SCF CALCULATIONS = 36 COMPUTATION TIME = .320 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 PRECISE EF XYZ Name: Acetonitrilo MOPAC file created on 18/9 19:8:11 2005 by HYPERCHEM N .0000000 0 .000000 0 .000000 0 0 0 0 -.0501 C 1.1633505 0 .000000 0 .000000 0 1 0 0 -.1444 C 1.4392795 0 179.999888 0 .000000 0 2 1 0 -.1357 H 1.1201769 1 110.116743 1 -179.958776 1 3 2 1 .1101 H 1.1201770 1 110.117566 1 120.000329 1 3 2 4 .1101 H 1.1201792 1 110.117381 1 -119.999591 1 3 2 4 .1101