******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 17 15:55:59 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 5.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=5.0 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 1.40935 * 1 3 C 1.42191 * 119.76880 * 2 1 4 C 1.36791 * 120.02426 * -0.02062 * 3 2 1 5 C 1.41578 * 120.29207 * 0.01013 * 4 3 2 6 C 1.36773 * 120.69503 * -0.01625 * 5 4 3 7 C 1.42100 * 119.64396 * -179.99096 * 1 2 3 8 C 1.36935 * 120.00113 * -0.01562 * 7 1 2 9 C 1.41453 * 120.38918 * 0.04895 * 8 7 1 10 C 1.42178 * 121.03336 * 179.99277 * 2 3 4 11 H 1.09568 * 118.88611 * -179.99097 * 3 2 4 12 H 1.09483 * 120.71544 * 179.97000 * 4 3 5 13 H 1.09500 * 118.77874 * 179.94795 * 5 4 6 14 H 1.09699 * 120.98783 * -179.99750 * 6 5 1 15 H 1.09563 * 118.93727 * -179.82751 * 7 1 8 16 H 1.09479 * 120.66970 * -179.67635 * 8 7 9 17 H 1.09578 * 118.80806 * -179.99054 * 9 8 10 18 H 1.09556 * 121.07841 * -179.98354 * 10 9 2 19 F 1.41815 * 60.00000 * 135.00000 * 1 2 10 20 F 1.41815 * 60.00000 * 135.00000 * 2 1 6 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4094 0.0000 0.0000 3 C 2.1153 1.2343 0.0000 4 C 1.4271 2.4164 -0.0004 5 C 0.0113 2.4185 -0.0007 6 C -0.6886 1.2435 -0.0008 7 C -0.7028 -1.2350 0.0002 8 C -0.0108 -2.4166 0.0001 9 C 1.4037 -2.4175 0.0008 10 C 2.1029 -1.2411 0.0003 11 H 3.2109 1.2174 0.0002 12 H 1.9592 3.3733 -0.0001 13 H -0.5144 3.3791 0.0002 14 H -1.7856 1.2395 -0.0015 15 H -1.7984 -1.2215 -0.0024 16 H -0.5412 -3.3744 -0.0059 17 H 1.9312 -3.3780 0.0015 18 H 3.1985 -1.2344 -0.0002 19 F 0.7091 0.8686 0.8682 20 F 0.7003 -0.8679 0.8690 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). F: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 31 CYCLE: 1 TIME: 0.608 TIME LEFT: 24.00H GRAD.: 868.128 HEAT: 399.6421 CYCLE: 2 TIME: 0.594 TIME LEFT: 24.00H GRAD.: 1156.828 HEAT: 307.2968 CYCLE: 3 TIME: 0.615 TIME LEFT: 24.00H GRAD.: 947.968 HEAT: 241.2574 CYCLE: 4 TIME: 0.612 TIME LEFT: 24.00H GRAD.: 458.969 HEAT: 176.7108 CYCLE: 5 TIME: 0.617 TIME LEFT: 24.00H GRAD.: 367.610 HEAT: 165.9677 CYCLE: 6 TIME: 0.308 TIME LEFT: 24.00H GRAD.: 1040.728 HEAT: 149.6790 CYCLE: 7 TIME: 0.894 TIME LEFT: 24.00H GRAD.: 735.085 HEAT: 108.9861 CYCLE: 8 TIME: 0.580 TIME LEFT: 24.00H GRAD.: 1009.022 HEAT: 67.49326 CYCLE: 9 TIME: 0.578 TIME LEFT: 24.00H GRAD.: 246.858 HEAT: 29.98307 CYCLE: 10 TIME: 0.561 TIME LEFT: 24.00H GRAD.: 698.297 HEAT: 27.20739 CYCLE: 11 TIME: 0.571 TIME LEFT: 24.00H GRAD.: 159.701 HEAT: 14.46611 CYCLE: 12 TIME: 0.493 TIME LEFT: 24.00H GRAD.: 180.774 HEAT: 13.20492 CYCLE: 13 TIME: 0.312 TIME LEFT: 24.00H GRAD.: 145.843 HEAT: 10.33499 CYCLE: 14 TIME: 0.307 TIME LEFT: 24.00H GRAD.: 134.814 HEAT: 10.03509 CYCLE: 15 TIME: 0.293 TIME LEFT: 24.00H GRAD.: 112.249 HEAT: 6.221299 CYCLE: 16 TIME: 0.380 TIME LEFT: 24.00H GRAD.: 136.098 HEAT: 3.581064 CYCLE: 17 TIME: 0.381 TIME LEFT: 24.00H GRAD.: 175.425 HEAT:0.7101712E-02 CYCLE: 18 TIME: 0.433 TIME LEFT: 24.00H GRAD.: 125.566 HEAT:-3.837134 CYCLE: 19 TIME: 0.453 TIME LEFT: 24.00H GRAD.: 152.444 HEAT:-6.487628 CYCLE: 20 TIME: 0.263 TIME LEFT: 24.00H GRAD.: 86.076 HEAT:-7.917142 CYCLE: 21 TIME: 0.261 TIME LEFT: 24.00H GRAD.: 76.189 HEAT:-9.520252 CYCLE: 22 TIME: 0.419 TIME LEFT: 24.00H GRAD.: 106.133 HEAT:-10.52118 CYCLE: 23 TIME: 0.257 TIME LEFT: 24.00H GRAD.: 56.282 HEAT:-11.16609 CYCLE: 24 TIME: 0.259 TIME LEFT: 24.00H GRAD.: 57.246 HEAT:-11.73904 CYCLE: 25 TIME: 0.239 TIME LEFT: 24.00H GRAD.: 56.414 HEAT:-12.22483 CYCLE: 26 TIME: 0.276 TIME LEFT: 24.00H GRAD.: 46.963 HEAT:-12.81961 CYCLE: 27 TIME: 0.381 TIME LEFT: 24.00H GRAD.: 51.732 HEAT:-13.56260 CYCLE: 28 TIME: 0.258 TIME LEFT: 24.00H GRAD.: 38.520 HEAT:-13.85926 CYCLE: 29 TIME: 0.257 TIME LEFT: 24.00H GRAD.: 34.408 HEAT:-14.22004 CYCLE: 30 TIME: 0.346 TIME LEFT: 24.00H GRAD.: 39.985 HEAT:-14.60268 CYCLE: 31 TIME: 0.381 TIME LEFT: 24.00H GRAD.: 49.253 HEAT:-15.07424 CYCLE: 32 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 39.446 HEAT:-15.48411 CYCLE: 33 TIME: 0.365 TIME LEFT: 24.00H GRAD.: 50.541 HEAT:-15.95217 CYCLE: 34 TIME: 0.386 TIME LEFT: 24.00H GRAD.: 36.306 HEAT:-16.38954 CYCLE: 35 TIME: 0.347 TIME LEFT: 24.00H GRAD.: 34.315 HEAT:-16.67099 CYCLE: 36 TIME: 0.341 TIME LEFT: 24.00H GRAD.: 27.640 HEAT:-16.77788 CYCLE: 37 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 20.739 HEAT:-16.82854 CYCLE: 38 TIME: 0.344 TIME LEFT: 24.00H GRAD.: 16.160 HEAT:-16.88016 CYCLE: 39 TIME: 0.346 TIME LEFT: 24.00H GRAD.: 18.989 HEAT:-16.97117 CYCLE: 40 TIME: 0.349 TIME LEFT: 24.00H GRAD.: 28.127 HEAT:-17.08772 CYCLE: 41 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 16.885 HEAT:-17.17565 CYCLE: 42 TIME: 0.347 TIME LEFT: 24.00H GRAD.: 14.496 HEAT:-17.24637 CYCLE: 43 TIME: 0.345 TIME LEFT: 24.00H GRAD.: 14.156 HEAT:-17.30474 CYCLE: 44 TIME: 0.348 TIME LEFT: 23.99H GRAD.: 16.547 HEAT:-17.34956 CYCLE: 45 TIME: 0.346 TIME LEFT: 23.99H GRAD.: 13.651 HEAT:-17.39524 CYCLE: 46 TIME: 0.472 TIME LEFT: 23.99H GRAD.: 15.496 HEAT:-17.45883 CYCLE: 47 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 13.174 HEAT:-17.49072 CYCLE: 48 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 12.080 HEAT:-17.54279 CYCLE: 49 TIME: 0.344 TIME LEFT: 23.99H GRAD.: 16.038 HEAT:-17.60257 CYCLE: 50 TIME: 0.348 TIME LEFT: 23.99H GRAD.: 17.174 HEAT:-17.66360 CYCLE: 51 TIME: 0.347 TIME LEFT: 23.99H GRAD.: 12.597 HEAT:-17.71171 CYCLE: 52 TIME: 0.347 TIME LEFT: 23.99H GRAD.: 9.005 HEAT:-17.74917 CYCLE: 53 TIME: 0.350 TIME LEFT: 23.99H GRAD.: 9.113 HEAT:-17.78410 CYCLE: 54 TIME: 0.451 TIME LEFT: 23.99H GRAD.: 11.017 HEAT:-17.82137 CYCLE: 55 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.796 HEAT:-17.83451 CYCLE: 56 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 8.844 HEAT:-17.85497 CYCLE: 57 TIME: 0.345 TIME LEFT: 23.99H GRAD.: 8.763 HEAT:-17.86949 CYCLE: 58 TIME: 0.346 TIME LEFT: 23.99H GRAD.: 6.796 HEAT:-17.88371 CYCLE: 59 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 5.716 HEAT:-17.89189 CYCLE: 60 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 5.735 HEAT:-17.90175 CYCLE: 61 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 5.799 HEAT:-17.91407 CYCLE: 62 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 5.975 HEAT:-17.92721 CYCLE: 63 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 5.395 HEAT:-17.94305 CYCLE: 64 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 5.786 HEAT:-17.95873 CYCLE: 65 TIME: 0.242 TIME LEFT: 23.99H GRAD.: 6.988 HEAT:-17.97600 CYCLE: 66 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.912 HEAT:-17.99152 CYCLE: 67 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 8.035 HEAT:-18.00880 CYCLE: 68 TIME: 0.346 TIME LEFT: 23.99H GRAD.: 8.335 HEAT:-18.03478 CYCLE: 69 TIME: 0.450 TIME LEFT: 23.99H GRAD.: 7.863 HEAT:-18.06745 CYCLE: 70 TIME: 0.469 TIME LEFT: 23.99H GRAD.: 25.243 HEAT:-18.10153 CYCLE: 71 TIME: 0.239 TIME LEFT: 23.99H GRAD.: 17.391 HEAT:-18.11132 CYCLE: 72 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.677 HEAT:-18.13235 CYCLE: 73 TIME: 0.450 TIME LEFT: 23.99H GRAD.: 8.806 HEAT:-18.15430 CYCLE: 74 TIME: 0.451 TIME LEFT: 23.99H GRAD.: 12.826 HEAT:-18.18065 CYCLE: 75 TIME: 0.345 TIME LEFT: 23.99H GRAD.: 8.169 HEAT:-18.19813 CYCLE: 76 TIME: 0.469 TIME LEFT: 23.99H GRAD.: 13.256 HEAT:-18.23624 CYCLE: 77 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 9.032 HEAT:-18.24139 CYCLE: 78 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 8.024 HEAT:-18.25780 CYCLE: 79 TIME: 0.345 TIME LEFT: 23.99H GRAD.: 6.348 HEAT:-18.28216 CYCLE: 80 TIME: 0.242 TIME LEFT: 23.99H GRAD.: 7.343 HEAT:-18.29429 CYCLE: 81 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.212 HEAT:-18.31187 CYCLE: 82 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.539 HEAT:-18.32970 CYCLE: 83 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.242 HEAT:-18.34651 CYCLE: 84 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.116 HEAT:-18.36229 CYCLE: 85 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.509 HEAT:-18.38048 CYCLE: 86 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 6.591 HEAT:-18.39711 CYCLE: 87 TIME: 0.449 TIME LEFT: 23.99H GRAD.: 12.337 HEAT:-18.43068 CYCLE: 88 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 7.195 HEAT:-18.43717 CYCLE: 89 TIME: 0.239 TIME LEFT: 23.99H GRAD.: 8.662 HEAT:-18.44725 CYCLE: 90 TIME: 0.343 TIME LEFT: 23.99H GRAD.: 9.280 HEAT:-18.46556 CYCLE: 91 TIME: 0.450 TIME LEFT: 23.99H GRAD.: 14.532 HEAT:-18.49878 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=5.0 PM3 Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Thu Jul 17 15:56:47 1997 FINAL HEAT OF FORMATION = -18.51575 KCAL = -77.46989 KJ TOTAL ENERGY = -2186.54108 EV ELECTRONIC ENERGY = -10783.89833 EV POINT GROUP: C2 CORE-CORE REPULSION = 8597.35724 EV GRADIENT NORM = 4.74993 IONIZATION POTENTIAL = 9.63200 NO. OF FILLED LEVELS = 31 MOLECULAR WEIGHT = 166.170 SCF CALCULATIONS = 159 COMPUTATION TIME = 33.230 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.589147 -0.139922 KCAL/ANGSTROM 2 3 C BOND 1.518817 0.296463 KCAL/ANGSTROM 3 3 C ANGLE 112.003146 0.271743 KCAL/RADIAN 4 4 C BOND 1.334627 -1.321086 KCAL/ANGSTROM 5 4 C ANGLE 123.067625 1.865513 KCAL/RADIAN 6 4 C DIHEDRAL 20.661228 -1.857900 KCAL/RADIAN 7 5 C BOND 1.451892 -0.356574 KCAL/ANGSTROM 8 5 C ANGLE 120.760691 -0.407681 KCAL/RADIAN 9 5 C DIHEDRAL 1.636122 0.084983 KCAL/RADIAN 10 6 C BOND 1.335811 -0.100449 KCAL/ANGSTROM 11 6 C ANGLE 121.282260 0.608786 KCAL/RADIAN 12 6 C DIHEDRAL -11.644966 0.196181 KCAL/RADIAN 13 7 C BOND 1.519799 0.288815 KCAL/ANGSTROM 14 7 C ANGLE 112.069792 -0.466693 KCAL/RADIAN 15 7 C DIHEDRAL -272.244879 0.189725 KCAL/RADIAN 16 8 C BOND 1.336411 0.712785 KCAL/ANGSTROM 17 8 C ANGLE 122.654982 -1.133772 KCAL/RADIAN 18 8 C DIHEDRAL 21.643675 -0.411390 KCAL/RADIAN 19 9 C BOND 1.452181 -0.134906 KCAL/ANGSTROM 20 9 C ANGLE 120.796602 -2.124008 KCAL/RADIAN 21 9 C DIHEDRAL 1.099530 0.272185 KCAL/RADIAN 22 10 C BOND 1.511734 -2.285328 KCAL/ANGSTROM 23 10 C ANGLE 107.360947 0.622774 KCAL/RADIAN 24 10 C DIHEDRAL 144.035378 0.429481 KCAL/RADIAN 25 11 H BOND 1.095707 0.009433 KCAL/ANGSTROM 26 11 H ANGLE 115.285895 -0.009351 KCAL/RADIAN 27 11 H DIHEDRAL -181.392048 -0.007816 KCAL/RADIAN 28 12 H BOND 1.095278 -0.008934 KCAL/ANGSTROM 29 12 H ANGLE 121.494639 0.064363 KCAL/RADIAN 30 12 H DIHEDRAL 178.427140 -0.011798 KCAL/RADIAN 31 13 H BOND 1.095452 -0.006403 KCAL/ANGSTROM 32 13 H ANGLE 117.490957 -0.016229 KCAL/RADIAN 33 13 H DIHEDRAL 178.828222 0.030755 KCAL/RADIAN 34 14 H BOND 1.096373 0.029555 KCAL/ANGSTROM 35 14 H ANGLE 121.755873 -0.001897 KCAL/RADIAN 36 14 H DIHEDRAL -178.103324 -0.052285 KCAL/RADIAN 37 15 H BOND 1.095409 -0.002026 KCAL/ANGSTROM 38 15 H ANGLE 115.543834 0.043798 KCAL/RADIAN 39 15 H DIHEDRAL -181.728382 -0.015649 KCAL/RADIAN 40 16 H BOND 1.095190 -0.016636 KCAL/ANGSTROM 41 16 H ANGLE 121.444204 -0.013758 KCAL/RADIAN 42 16 H DIHEDRAL -181.324617 0.002527 KCAL/RADIAN 43 17 H BOND 1.095489 0.023543 KCAL/ANGSTROM 44 17 H ANGLE 117.360689 -0.199285 KCAL/RADIAN 45 17 H DIHEDRAL -180.960628 -0.068532 KCAL/RADIAN 46 18 H BOND 1.096484 0.002635 KCAL/ANGSTROM 47 18 H ANGLE 121.702518 0.053532 KCAL/RADIAN 48 18 H DIHEDRAL -178.175038 0.128911 KCAL/RADIAN 49 19 F BOND 1.376517 0.146091 KCAL/ANGSTROM 50 19 F ANGLE 108.347183 0.001905 KCAL/RADIAN 51 19 F DIHEDRAL 86.530423 -0.013570 KCAL/RADIAN 52 20 F BOND 1.377381 -0.034950 KCAL/ANGSTROM 53 20 F ANGLE 108.197299 0.065971 KCAL/RADIAN 54 20 F DIHEDRAL 86.741530 -0.425653 KCAL/RADIAN 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 1.58915 * 1 3 C 1.51882 * 112.00315 * 2 1 4 C 1.33463 * 123.06762 * 20.66123 * 3 2 1 5 C 1.45189 * 120.76069 * 1.63612 * 4 3 2 6 C 1.33581 * 121.28226 * -11.64497 * 5 4 3 7 C 1.51980 * 112.06979 * 87.75512 * 1 2 3 8 C 1.33641 * 122.65498 * 21.64368 * 7 1 2 9 C 1.45218 * 120.79660 * 1.09953 * 8 7 1 10 C 1.51173 * 107.36095 * 144.03538 * 2 3 4 11 H 1.09571 * 115.28589 * 178.60795 * 3 2 4 12 H 1.09528 * 121.49464 * 178.42714 * 4 3 5 13 H 1.09545 * 117.49096 * 178.82822 * 5 4 6 14 H 1.09637 * 121.75587 * -178.10332 * 6 5 1 15 H 1.09541 * 115.54383 * 178.27162 * 7 1 8 16 H 1.09519 * 121.44420 * 178.67538 * 8 7 9 17 H 1.09549 * 117.36069 * 179.03937 * 9 8 10 18 H 1.09648 * 121.70252 * -178.17504 * 10 9 2 19 F 1.37652 * 108.34718 * 86.53042 * 1 2 10 20 F 1.37738 * 108.19730 * 86.74153 * 2 1 6 MOLECULAR POINT GROUP : C2 EIGENVALUES -41.17867 -35.55143 -32.45767 -30.00171 -28.06019 -24.67321 -22.90309 -22.28832 -20.92802 -20.28295 -18.59517 -18.29190 -18.24104 -17.68587 -17.35525 -17.10652 -16.60195 -15.94724 -15.82618 -15.36186 -14.78610 -14.52901 -14.41869 -14.00738 -12.77852 -12.70064 -12.28685 -12.08444 -11.77866 -10.04352 -9.63200 -0.54195 -0.15131 1.38535 1.62354 2.00764 2.53165 2.71263 2.83989 2.89913 3.04765 3.05296 3.42132 3.46574 3.53870 3.84719 3.86270 4.09045 4.38608 4.41605 4.86260 4.90388 5.34282 5.42095 5.50725 5.68357 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.162029 3.8380 2 C 0.163601 3.8364 3 C -0.167887 4.1679 4 C -0.069604 4.0696 5 C -0.087865 4.0879 6 C -0.156719 4.1567 7 C -0.167576 4.1676 8 C -0.070731 4.0707 9 C -0.086529 4.0865 10 C -0.157191 4.1572 11 H 0.116718 0.8833 12 H 0.107904 0.8921 13 H 0.108552 0.8914 14 H 0.121014 0.8790 15 H 0.117477 0.8825 16 H 0.107853 0.8921 17 H 0.108503 0.8915 18 H 0.121218 0.8788 19 F -0.134925 7.1349 20 F -0.135844 7.1358 DIPOLE X Y Z TOTAL POINT-CHG. 0.001 1.941 -1.893 2.711 HYBRID -0.002 0.336 -0.327 0.469 SUM -0.001 2.277 -2.220 3.180 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5891 0.0000 0.0000 3 C 2.1582 1.4082 0.0000 4 C 1.4607 2.4754 0.3946 5 C 0.1024 2.3341 0.8876 6 C -0.5696 1.1879 0.7501 7 C -0.5710 0.0552 -1.4074 8 C 0.1272 -0.3179 -2.4840 9 C 1.4817 -0.8248 -2.3528 10 C 2.1561 -0.7156 -1.2049 11 H 3.2006 1.4917 -0.3269 12 H 1.8967 3.4802 0.3831 13 H -0.3439 3.1967 1.3943 14 H -1.5829 1.0616 1.1494 15 H -1.6097 0.3950 -1.4827 16 H -0.3054 -0.2734 -3.4892 17 H 1.9229 -1.3148 -3.2276 18 H 3.1702 -1.1170 -1.0920 19 F -0.4333 -1.1617 0.5980 20 F 2.0193 -0.6346 1.1443 ATOMIC ORBITAL ELECTRON POPULATIONS 1.17475 0.91241 0.84440 0.90642 1.17370 0.91216 0.90313 0.84740 1.20486 1.00198 0.94146 1.01958 1.17822 0.94830 0.97722 0.96586 1.17882 0.94843 0.97239 0.98823 1.20548 1.00264 0.95268 0.99592 1.20568 1.00191 1.01928 0.94071 1.17889 0.94867 0.96601 0.97716 1.17880 0.94831 0.98695 0.97247 1.20447 1.00283 0.99823 0.95166 0.88328 0.89210 0.89145 0.87899 0.88252 0.89215 0.89150 0.87878 1.78584 1.92274 1.55644 1.86991 1.78649 1.92375 1.85609 1.56952 TOTAL CPU TIME: 33.27 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM