******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Jul 20 04:38:35 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 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li 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 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 C 3.35000 * 90.00000 * 90.00000 * 2 1 6 26 C 1.41815 * 90.00000 * 180.00000 * 25 2 1 27 C 1.41815 * 120.00000 * 90.00000 * 26 25 2 28 C 1.41815 * 120.00000 * 0.00000 * 27 26 25 29 C 1.41815 * 120.00000 * 0.00000 * 28 27 26 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 27 31 C 1.41815 * 120.00000 * 180.00000 * 25 26 27 32 C 1.41815 * 120.00000 * 0.00000 * 31 25 26 33 C 1.41815 * 120.00000 * 0.00000 * 32 31 25 34 C 1.41815 * 120.00000 * 180.00000 * 26 27 28 35 C 1.41815 * 120.00000 * 0.00000 * 34 26 27 36 C 1.41815 * 120.00000 * 0.00000 * 35 34 26 37 C 1.41815 * 120.00000 * 180.00000 * 27 28 29 38 C 1.41815 * 120.00000 * 0.00000 * 37 27 28 39 C 1.41815 * 120.00000 * 0.00000 * 38 37 27 40 C 1.41815 * 120.00000 * 180.00000 * 28 29 30 41 C 1.41815 * 120.00000 * 0.00000 * 40 28 29 42 C 1.41815 * 120.00000 * 0.00000 * 41 40 28 43 C 1.41815 * 120.00000 * 180.00000 * 29 30 25 44 C 1.41815 * 120.00000 * 0.00000 * 43 29 30 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 29 46 C 1.41815 * 120.00000 * 180.00000 * 30 25 26 47 C 1.41815 * 120.00000 * 0.00000 * 46 30 25 48 C 1.41815 * 120.00000 * 0.00000 * 47 46 30 49 H 1.09441 * 120.00000 * 180.00000 * 8 7 9 50 H 1.09441 * 120.00000 * 180.00000 * 9 8 10 51 H 1.09441 * 120.00000 * 180.00000 * 11 10 12 52 H 1.09441 * 120.00000 * 180.00000 * 12 11 13 53 H 1.09441 * 120.00000 * 180.00000 * 14 13 15 54 H 1.09441 * 120.00000 * 180.00000 * 15 14 16 55 H 1.09441 * 120.00000 * 180.00000 * 17 16 18 56 H 1.09441 * 120.00000 * 180.00000 * 18 17 19 57 H 1.09441 * 120.00000 * 180.00000 * 20 19 21 58 H 1.09441 * 120.00000 * 180.00000 * 21 20 22 59 H 1.09441 * 120.00000 * 180.00000 * 23 22 24 60 H 1.09441 * 120.00000 * 180.00000 * 24 23 7 61 H 1.09441 * 120.00000 * 180.00000 * 32 31 33 62 H 1.09441 * 120.00000 * 180.00000 * 33 32 34 63 H 1.09441 * 120.00000 * 180.00000 * 35 34 36 64 H 1.09441 * 120.00000 * 180.00000 * 36 35 37 65 H 1.09441 * 120.00000 * 180.00000 * 38 37 39 66 H 1.09441 * 120.00000 * 180.00000 * 39 38 40 67 H 1.09441 * 120.00000 * 180.00000 * 41 40 42 68 H 1.09441 * 120.00000 * 180.00000 * 42 41 43 69 H 1.09441 * 120.00000 * 180.00000 * 44 43 45 70 H 1.09441 * 120.00000 * 180.00000 * 45 44 46 71 H 1.09441 * 120.00000 * 180.00000 * 47 46 48 72 H 1.09441 * 120.00000 * 180.00000 * 48 47 31 73 F 2.41815 * 60.00000 * 135.00000 * 1 6 5 74 F 2.41815 * 60.00000 * 135.00000 * 4 3 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 C 2.1272 1.2282 0.0000 4 C 1.4182 2.4563 0.0000 5 C 0.0000 2.4563 0.0000 6 C -0.7091 1.2282 0.0000 7 C -0.7091 -1.2282 0.0000 8 C 0.0000 -2.4563 0.0000 9 C 1.4182 -2.4563 0.0000 10 C 2.1272 -1.2282 0.0000 11 C 3.5454 -1.2282 0.0000 12 C 4.2545 0.0000 0.0000 13 C 3.5454 1.2282 0.0000 14 C 4.2545 2.4563 0.0000 15 C 3.5454 3.6845 0.0000 16 C 2.1272 3.6845 0.0000 17 C 1.4182 4.9126 0.0000 18 C 0.0000 4.9126 0.0000 19 C -0.7091 3.6845 0.0000 20 C -2.1272 3.6845 0.0000 21 C -2.8363 2.4563 0.0000 22 C -2.1272 1.2282 0.0000 23 C -2.8363 0.0000 0.0000 24 C -2.1272 -1.2282 0.0000 25 C 1.4182 0.0000 3.3500 26 C 2.8363 0.0000 3.3500 27 C 3.5454 1.2282 3.3500 28 C 2.8363 2.4563 3.3500 29 C 1.4182 2.4563 3.3500 30 C 0.7091 1.2282 3.3500 31 C 0.7091 -1.2282 3.3500 32 C 1.4182 -2.4563 3.3500 33 C 2.8363 -2.4563 3.3500 34 C 3.5454 -1.2282 3.3500 35 C 4.9635 -1.2282 3.3500 36 C 5.6726 0.0000 3.3500 37 C 4.9635 1.2282 3.3500 38 C 5.6726 2.4563 3.3500 39 C 4.9635 3.6845 3.3500 40 C 3.5454 3.6845 3.3500 41 C 2.8363 4.9126 3.3500 42 C 1.4182 4.9126 3.3500 43 C 0.7091 3.6845 3.3500 44 C -0.7091 3.6845 3.3500 45 C -1.4182 2.4563 3.3500 46 C -0.7091 1.2282 3.3500 47 C -1.4182 0.0000 3.3500 48 C -0.7091 -1.2282 3.3500 49 H -0.5472 -3.4041 0.0000 50 H 1.9654 -3.4041 0.0000 51 H 4.0926 -2.1759 0.0000 52 H 5.3489 0.0000 0.0000 53 H 5.3489 2.4563 0.0000 54 H 4.0926 4.6323 0.0000 55 H 1.9654 5.8604 0.0000 56 H -0.5472 5.8604 0.0000 57 H -2.6744 4.6323 0.0000 58 H -3.9307 2.4563 0.0000 59 H -3.9307 0.0000 0.0000 60 H -2.6744 -2.1759 0.0000 61 H 0.8709 -3.4041 3.3500 62 H 3.3835 -3.4041 3.3500 63 H 5.5107 -2.1759 3.3500 64 H 6.7670 0.0000 3.3500 65 H 6.7670 2.4563 3.3500 66 H 5.5107 4.6323 3.3500 67 H 3.3835 5.8604 3.3500 68 H 0.8709 5.8604 3.3500 69 H -1.2563 4.6323 3.3500 70 H -2.5126 2.4563 3.3500 71 H -2.5126 0.0000 3.3500 72 H -1.2563 -2.1759 3.3500 73 F -1.8870 0.3067 1.4808 74 F 3.3051 2.1496 1.4808 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 : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =115 CYCLE: 1 TIME: 34.691 TIME LEFT: 23.95H GRAD.: 1289.230 HEAT: 410.5051 CYCLE: 2 TIME: 27.521 TIME LEFT: 23.95H GRAD.: 1206.586 HEAT: 385.4813 CYCLE: 3 TIME: 34.714 TIME LEFT: 23.94H GRAD.: 1314.825 HEAT: 351.2649 CYCLE: 4 TIME: 36.252 TIME LEFT: 23.93H GRAD.: 934.937 HEAT: 310.4639 CYCLE: 5 TIME: 33.553 TIME LEFT: 23.92H GRAD.: 1101.779 HEAT: 297.8974 CYCLE: 6 TIME: 24.418 TIME LEFT: 23.91H GRAD.: 687.672 HEAT: 252.3414 CYCLE: 7 TIME: 34.357 TIME LEFT: 23.90H GRAD.: 780.257 HEAT: 249.8322 CYCLE: 8 TIME: 26.088 TIME LEFT: 23.89H GRAD.: 1452.641 HEAT: 249.0159 CYCLE: 9 TIME: 32.693 TIME LEFT: 23.89H GRAD.: 1043.389 HEAT: 232.9795 CYCLE: 10 TIME: 33.210 TIME LEFT: 23.88H GRAD.: 870.291 HEAT: 223.2429 CYCLE: 11 TIME: 31.539 TIME LEFT: 23.87H GRAD.: 853.067 HEAT: 218.6457 CYCLE: 12 TIME: 21.488 TIME LEFT: 23.86H GRAD.: 798.118 HEAT: 216.4706 CYCLE: 13 TIME: 32.134 TIME LEFT: 23.85H GRAD.: 587.830 HEAT: 204.2734 CYCLE: 14 TIME: 32.324 TIME LEFT: 23.84H GRAD.: 630.865 HEAT: 196.4298 CYCLE: 15 TIME: 31.868 TIME LEFT: 23.83H GRAD.: 621.314 HEAT: 192.1097 CYCLE: 16 TIME: 29.547 TIME LEFT: 23.83H GRAD.: 575.534 HEAT: 186.0035 CYCLE: 17 TIME: 31.897 TIME LEFT: 23.82H GRAD.: 630.293 HEAT: 184.4059 CYCLE: 18 TIME: 21.749 TIME LEFT: 23.81H GRAD.: 454.835 HEAT: 179.2102 CYCLE: 19 TIME: 31.945 TIME LEFT: 23.80H GRAD.: 519.472 HEAT: 177.5929 CYCLE: 20 TIME: 29.185 TIME LEFT: 23.79H GRAD.: 594.389 HEAT: 175.4237 CYCLE: 21 TIME: 22.700 TIME LEFT: 23.79H GRAD.: 459.386 HEAT: 170.4865 CYCLE: 22 TIME: 37.337 TIME LEFT: 23.78H GRAD.: 455.146 HEAT: 170.0341 CYCLE: 23 TIME: 34.180 TIME LEFT: 23.77H GRAD.: 357.845 HEAT: 166.7655 CYCLE: 24 TIME: 38.323 TIME LEFT: 23.76H GRAD.: 362.150 HEAT: 165.4686 CYCLE: 25 TIME: 49.774 TIME LEFT: 23.74H GRAD.: 414.575 HEAT: 165.0474 CYCLE: 26 TIME: 27.865 TIME LEFT: 23.74H GRAD.: 186.410 HEAT: 161.3184 CYCLE: 27 TIME: 31.112 TIME LEFT: 23.73H GRAD.: 221.039 HEAT: 161.1625 CYCLE: 28 TIME: 27.203 TIME LEFT: 23.72H GRAD.: 254.914 HEAT: 160.6371 CYCLE: 29 TIME: 40.801 TIME LEFT: 23.71H GRAD.: 267.327 HEAT: 160.5513 CYCLE: 30 TIME: 49.811 TIME LEFT: 23.69H GRAD.: 303.375 HEAT: 160.1275 CYCLE: 31 TIME: 24.782 TIME LEFT: 23.69H GRAD.: 163.960 HEAT: 158.9003 CYCLE: 32 TIME: 18.120 TIME LEFT: 23.68H GRAD.: 161.589 HEAT: 157.9147 CYCLE: 33 TIME: 35.968 TIME LEFT: 23.67H GRAD.: 197.719 HEAT: 157.8420 CYCLE: 34 TIME: 31.017 TIME LEFT: 23.66H GRAD.: 244.851 HEAT: 157.4558 CYCLE: 35 TIME: 36.082 TIME LEFT: 23.65H GRAD.: 274.073 HEAT: 157.3600 CYCLE: 36 TIME: 31.561 TIME LEFT: 23.65H GRAD.: 310.691 HEAT: 157.1313 CYCLE: 37 TIME: 21.309 TIME LEFT: 23.64H GRAD.: 218.930 HEAT: 156.5948 CYCLE: 38 TIME: 33.030 TIME LEFT: 23.63H GRAD.: 302.464 HEAT: 156.0311 CYCLE: 39 TIME: 24.821 TIME LEFT: 23.62H GRAD.: 280.967 HEAT: 155.7434 CYCLE: 40 TIME: 58.353 TIME LEFT: 23.61H GRAD.: 239.382 HEAT: 155.5649 CYCLE: 41 TIME: 46.648 TIME LEFT: 23.59H GRAD.: 178.442 HEAT: 155.2308 CYCLE: 42 TIME: 47.050 TIME LEFT: 23.58H GRAD.: 160.778 HEAT: 155.0335 CYCLE: 43 TIME: 57.422 TIME LEFT: 23.57H GRAD.: 179.071 HEAT: 154.7390 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 44 TIME: 121.594 TIME LEFT: 23.53H GRAD.: 180.022 HEAT: 154.7390 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION SINCE COS WAS JUST RESET,THE SEARCH IS BEING ENDED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 <plaintext> Graphite Li symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Sun Jul 20 05:33:27 1997 FINAL HEAT OF FORMATION = 154.70914 KCAL = 647.30303 KJ TOTAL ENERGY = -6932.68779 EV ELECTRONIC ENERGY = -82834.98023 EV POINT GROUP: C1 CORE-CORE REPULSION = 75902.29244 EV GRADIENT NORM = 188.38224 IONIZATION POTENTIAL = 8.02970 NO. OF FILLED LEVELS = 115 MOLECULAR WEIGHT = 638.714 SCF CALCULATIONS = 127 COMPUTATION TIME = 30 MINUTES AND 8.513 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.435824 -3.154896 KCAL/ANGSTROM 2 3 C BOND 1.396711 8.281896 KCAL/ANGSTROM 3 3 C ANGLE 119.733734 38.218480 KCAL/RADIAN 4 4 C BOND 1.413407 30.931050 KCAL/ANGSTROM 5 4 C ANGLE 120.948347 23.812039 KCAL/RADIAN 6 4 C DIHEDRAL -0.051007 -18.095530 KCAL/RADIAN 7 5 C BOND 1.413370 -0.674639 KCAL/ANGSTROM 8 5 C ANGLE 119.589436 31.987316 KCAL/RADIAN 9 5 C DIHEDRAL -0.158109 -69.388950 KCAL/RADIAN 10 6 C BOND 1.399889 -4.342274 KCAL/ANGSTROM 11 6 C ANGLE 119.406586 29.585882 KCAL/RADIAN 12 6 C DIHEDRAL -0.280609 -49.952686 KCAL/RADIAN 13 7 C BOND 1.437461 -17.614671 KCAL/ANGSTROM 14 7 C ANGLE 119.433349 -50.237467 KCAL/RADIAN 15 7 C DIHEDRAL 168.570605 -5.514716 KCAL/RADIAN 16 8 C BOND 1.372168 -10.866947 KCAL/ANGSTROM 17 8 C ANGLE 119.114239 -62.909450 KCAL/RADIAN 18 8 C DIHEDRAL 3.345165 -4.542915 KCAL/RADIAN 19 9 C BOND 1.422642 13.168105 KCAL/ANGSTROM 20 9 C ANGLE 121.058773 -31.696565 KCAL/RADIAN 21 9 C DIHEDRAL -3.342893 0.803122 KCAL/RADIAN 22 10 C BOND 1.434534 9.432336 KCAL/ANGSTROM 23 10 C ANGLE 120.290177 31.893587 KCAL/RADIAN 24 10 C DIHEDRAL 167.604530 -5.431798 KCAL/RADIAN 25 11 C BOND 1.460765 2.111916 KCAL/ANGSTROM 26 11 C ANGLE 117.447618 3.280606 KCAL/RADIAN 27 11 C DIHEDRAL -0.268580 -2.797647 KCAL/RADIAN 28 12 C BOND 1.335161 -4.904231 KCAL/ANGSTROM 29 12 C ANGLE 122.990052 4.947463 KCAL/RADIAN 30 12 C DIHEDRAL 2.822766 -3.577801 KCAL/RADIAN 31 13 C BOND 1.514537 -0.273284 KCAL/ANGSTROM 32 13 C ANGLE 117.721570 3.237670 KCAL/RADIAN 33 13 C DIHEDRAL 184.329800 9.121419 KCAL/RADIAN 34 14 C BOND 1.509310 -5.332367 KCAL/ANGSTROM 35 14 C ANGLE 116.150472 19.342881 KCAL/RADIAN 36 14 C DIHEDRAL -25.175603 12.706486 KCAL/RADIAN 37 15 C BOND 1.338584 -1.060169 KCAL/ANGSTROM 38 15 C ANGLE 119.035462 -6.947798 KCAL/RADIAN 39 15 C DIHEDRAL 21.459163 1.422426 KCAL/RADIAN 40 16 C BOND 1.441578 -7.791784 KCAL/ANGSTROM 41 16 C ANGLE 119.587216 -29.281979 KCAL/RADIAN 42 16 C DIHEDRAL 170.771077 10.854249 KCAL/RADIAN 43 17 C BOND 1.372033 -4.941294 KCAL/ANGSTROM 44 17 C ANGLE 118.144087 -34.062274 KCAL/RADIAN 45 17 C DIHEDRAL 8.379728 21.238493 KCAL/RADIAN 46 18 C BOND 1.415865 2.487932 KCAL/ANGSTROM 47 18 C ANGLE 121.873783 -10.815675 KCAL/RADIAN 48 18 C DIHEDRAL -5.251234 16.026747 KCAL/RADIAN 49 19 C BOND 1.435075 3.131310 KCAL/ANGSTROM 50 19 C ANGLE 120.579777 12.415861 KCAL/RADIAN 51 19 C DIHEDRAL 171.753570 2.089237 KCAL/RADIAN 52 20 C BOND 1.457450 -2.401405 KCAL/ANGSTROM 53 20 C ANGLE 118.827156 -0.105255 KCAL/RADIAN 54 20 C DIHEDRAL -2.949883 16.383506 KCAL/RADIAN 55 21 C BOND 1.341422 2.163032 KCAL/ANGSTROM 56 21 C ANGLE 121.005404 -5.587317 KCAL/RADIAN 57 21 C DIHEDRAL 2.537894 3.775236 KCAL/RADIAN 58 22 C BOND 1.498823 -22.045724 KCAL/ANGSTROM 59 22 C ANGLE 118.223985 -17.040255 KCAL/RADIAN 60 22 C DIHEDRAL 183.537420 -10.258570 KCAL/RADIAN 61 23 C BOND 1.510713 -10.297393 KCAL/ANGSTROM 62 23 C ANGLE 116.310541 -10.985508 KCAL/RADIAN 63 23 C DIHEDRAL -21.180266 17.769723 KCAL/RADIAN 64 24 C BOND 1.336429 -0.508553 KCAL/ANGSTROM 65 24 C ANGLE 119.536982 -20.586854 KCAL/RADIAN 66 24 C DIHEDRAL 14.303570 -7.385018 KCAL/RADIAN 67 25 C BOND 4.265765 -3.621623 KCAL/ANGSTROM 68 25 C ANGLE 96.857704 0.531010 KCAL/RADIAN 69 25 C DIHEDRAL 108.701627 2.271646 KCAL/RADIAN 70 26 C BOND 1.429224 -7.122839 KCAL/ANGSTROM 71 26 C ANGLE 102.199471 -1.160745 KCAL/RADIAN 72 26 C DIHEDRAL 162.935859 0.917899 KCAL/RADIAN 73 27 C BOND 1.431622 5.994509 KCAL/ANGSTROM 74 27 C ANGLE 119.286388 17.530568 KCAL/RADIAN 75 27 C DIHEDRAL 103.798146 2.732654 KCAL/RADIAN 76 28 C BOND 1.429181 12.379728 KCAL/ANGSTROM 77 28 C ANGLE 119.240097 24.109672 KCAL/RADIAN 78 28 C DIHEDRAL 1.875059 -4.415201 KCAL/RADIAN 79 29 C BOND 1.421849 1.910652 KCAL/ANGSTROM 80 29 C ANGLE 121.845293 44.694710 KCAL/RADIAN 81 29 C DIHEDRAL -0.898656 -13.710601 KCAL/RADIAN 82 30 C BOND 1.421814 -4.578928 KCAL/ANGSTROM 83 30 C ANGLE 118.662761 18.175133 KCAL/RADIAN 84 30 C DIHEDRAL -0.963402 -12.430131 KCAL/RADIAN 85 31 C BOND 1.402314 -4.245649 KCAL/ANGSTROM 86 31 C ANGLE 119.319574 -16.621577 KCAL/RADIAN 87 31 C DIHEDRAL 183.353219 4.710722 KCAL/RADIAN 88 32 C BOND 1.424662 0.357785 KCAL/ANGSTROM 89 32 C ANGLE 118.888023 -5.825659 KCAL/RADIAN 90 32 C DIHEDRAL -0.084866 2.674562 KCAL/RADIAN 91 33 C BOND 1.365678 2.429560 KCAL/ANGSTROM 92 33 C ANGLE 121.641603 0.799492 KCAL/RADIAN 93 33 C DIHEDRAL 0.400896 1.457325 KCAL/RADIAN 94 34 C BOND 1.397302 0.510326 KCAL/ANGSTROM 95 34 C ANGLE 119.757565 11.715646 KCAL/RADIAN 96 34 C DIHEDRAL 185.298162 3.146434 KCAL/RADIAN 97 35 C BOND 1.423276 -1.963242 KCAL/ANGSTROM 98 35 C ANGLE 119.451708 10.818608 KCAL/RADIAN 99 35 C DIHEDRAL -2.640562 1.113254 KCAL/RADIAN 100 36 C BOND 1.367376 2.123240 KCAL/ANGSTROM 101 36 C ANGLE 120.750670 3.909358 KCAL/RADIAN 102 36 C DIHEDRAL 0.869711 0.355287 KCAL/RADIAN 103 37 C BOND 1.398401 -7.178038 KCAL/ANGSTROM 104 37 C ANGLE 120.490860 -12.384084 KCAL/RADIAN 105 37 C DIHEDRAL 181.959313 0.474116 KCAL/RADIAN 106 38 C BOND 1.420019 -7.657609 KCAL/ANGSTROM 107 38 C ANGLE 119.301574 -8.472138 KCAL/RADIAN 108 38 C DIHEDRAL -2.039204 0.512041 KCAL/RADIAN 109 39 C BOND 1.366618 1.430203 KCAL/ANGSTROM 110 39 C ANGLE 120.428104 -6.701263 KCAL/RADIAN 111 39 C DIHEDRAL 1.082471 -0.173020 KCAL/RADIAN 112 40 C BOND 1.405988 6.263333 KCAL/ANGSTROM 113 40 C ANGLE 118.915897 7.750607 KCAL/RADIAN 114 40 C DIHEDRAL 179.427067 1.439447 KCAL/RADIAN 115 41 C BOND 1.425113 1.761011 KCAL/ANGSTROM 116 41 C ANGLE 119.448864 7.498574 KCAL/RADIAN 117 41 C DIHEDRAL -0.096059 1.065333 KCAL/RADIAN 118 42 C BOND 1.366889 1.773665 KCAL/ANGSTROM 119 42 C ANGLE 121.247016 5.176484 KCAL/RADIAN 120 42 C DIHEDRAL -0.653299 -0.049762 KCAL/RADIAN 121 43 C BOND 1.400244 7.848867 KCAL/ANGSTROM 122 43 C ANGLE 120.175089 19.804296 KCAL/RADIAN 123 43 C DIHEDRAL 180.318673 -6.797642 KCAL/RADIAN 124 44 C BOND 1.427409 6.995592 KCAL/ANGSTROM 125 44 C ANGLE 119.025048 23.334661 KCAL/RADIAN 126 44 C DIHEDRAL 1.639087 -6.000582 KCAL/RADIAN 127 45 C BOND 1.367204 -1.075216 KCAL/ANGSTROM 128 45 C ANGLE 120.753088 10.944678 KCAL/RADIAN 129 45 C DIHEDRAL -1.628314 -5.479550 KCAL/RADIAN 130 46 C BOND 1.400158 3.724249 KCAL/ANGSTROM 131 46 C ANGLE 119.073773 4.017459 KCAL/RADIAN 132 46 C DIHEDRAL 182.202049 4.447821 KCAL/RADIAN 133 47 C BOND 1.423730 2.520402 KCAL/ANGSTROM 134 47 C ANGLE 120.418085 22.327436 KCAL/RADIAN 135 47 C DIHEDRAL -0.185867 -3.306483 KCAL/RADIAN 136 48 C BOND 1.363402 -5.663189 KCAL/ANGSTROM 137 48 C ANGLE 120.348190 8.309645 KCAL/RADIAN 138 48 C DIHEDRAL 1.189087 -2.717875 KCAL/RADIAN 139 49 H BOND 1.097607 0.943888 KCAL/ANGSTROM 140 49 H ANGLE 120.458258 0.038242 KCAL/RADIAN 141 49 H DIHEDRAL 182.587437 -0.193553 KCAL/RADIAN 142 50 H BOND 1.097728 0.474179 KCAL/ANGSTROM 143 50 H ANGLE 118.332469 0.577678 KCAL/RADIAN 144 50 H DIHEDRAL 183.720983 0.054272 KCAL/RADIAN 145 51 H BOND 1.098452 0.725650 KCAL/ANGSTROM 146 51 H ANGLE 116.426829 0.125556 KCAL/RADIAN 147 51 H DIHEDRAL 185.006069 0.324159 KCAL/RADIAN 148 52 H BOND 1.093878 -0.558274 KCAL/ANGSTROM 149 52 H ANGLE 121.896218 -0.151941 KCAL/RADIAN 150 52 H DIHEDRAL 173.413264 -0.162571 KCAL/RADIAN 151 53 H BOND 1.092350 -0.855719 KCAL/ANGSTROM 152 53 H ANGLE 117.698891 0.195596 KCAL/RADIAN 153 53 H DIHEDRAL 179.007838 2.011265 KCAL/RADIAN 154 54 H BOND 1.095885 -0.940066 KCAL/ANGSTROM 155 54 H ANGLE 121.120778 0.728392 KCAL/RADIAN 156 54 H DIHEDRAL 181.685033 -0.198609 KCAL/RADIAN 157 55 H BOND 1.095877 -0.835045 KCAL/ANGSTROM 158 55 H ANGLE 119.892248 -0.051256 KCAL/RADIAN 159 55 H DIHEDRAL 182.798523 0.667159 KCAL/RADIAN 160 56 H BOND 1.094684 -1.160747 KCAL/ANGSTROM 161 56 H ANGLE 119.024067 0.319808 KCAL/RADIAN 162 56 H DIHEDRAL 184.975401 -1.849986 KCAL/RADIAN 163 57 H BOND 1.094738 -1.031000 KCAL/ANGSTROM 164 57 H ANGLE 117.281555 -0.159101 KCAL/RADIAN 165 57 H DIHEDRAL 185.934574 0.533138 KCAL/RADIAN 166 58 H BOND 1.096034 1.056535 KCAL/ANGSTROM 167 58 H ANGLE 121.908643 -0.095458 KCAL/RADIAN 168 58 H DIHEDRAL 172.468032 -0.354744 KCAL/RADIAN 169 59 H BOND 1.094930 0.841055 KCAL/ANGSTROM 170 59 H ANGLE 117.073009 -0.334329 KCAL/RADIAN 171 59 H DIHEDRAL 178.371562 -0.136217 KCAL/RADIAN 172 60 H BOND 1.097794 -0.057060 KCAL/ANGSTROM 173 60 H ANGLE 121.224651 2.263376 KCAL/RADIAN 174 60 H DIHEDRAL 180.388493 0.460030 KCAL/RADIAN 175 61 H BOND 1.097705 0.979236 KCAL/ANGSTROM 176 61 H ANGLE 118.067620 -0.079675 KCAL/RADIAN 177 61 H DIHEDRAL 179.667064 0.016940 KCAL/RADIAN 178 62 H BOND 1.097100 1.116126 KCAL/ANGSTROM 179 62 H ANGLE 121.048189 0.580919 KCAL/RADIAN 180 62 H DIHEDRAL 179.644100 -0.176936 KCAL/RADIAN 181 63 H BOND 1.097067 0.962707 KCAL/ANGSTROM 182 63 H ANGLE 118.639381 0.012257 KCAL/RADIAN 183 63 H DIHEDRAL 180.179816 0.214789 KCAL/RADIAN 184 64 H BOND 1.097032 0.991304 KCAL/ANGSTROM 185 64 H ANGLE 120.675346 0.015266 KCAL/RADIAN 186 64 H DIHEDRAL 178.996639 -0.171336 KCAL/RADIAN 187 65 H BOND 1.094404 -1.008912 KCAL/ANGSTROM 188 65 H ANGLE 118.722819 -0.267234 KCAL/RADIAN 189 65 H DIHEDRAL 179.503792 -0.237383 KCAL/RADIAN 190 66 H BOND 1.094707 -1.242600 KCAL/ANGSTROM 191 66 H ANGLE 120.367917 0.251198 KCAL/RADIAN 192 66 H DIHEDRAL 179.460201 -0.137100 KCAL/RADIAN 193 67 H BOND 1.097507 0.971595 KCAL/ANGSTROM 194 67 H ANGLE 118.451532 0.189741 KCAL/RADIAN 195 67 H DIHEDRAL 180.653073 0.248150 KCAL/RADIAN 196 68 H BOND 1.094270 -0.909592 KCAL/ANGSTROM 197 68 H ANGLE 120.907730 -0.027006 KCAL/RADIAN 198 68 H DIHEDRAL 179.895166 0.007429 KCAL/RADIAN 199 69 H BOND 1.094303 -1.039429 KCAL/ANGSTROM 200 69 H ANGLE 118.503851 -0.016091 KCAL/RADIAN 201 69 H DIHEDRAL 183.569996 1.688916 KCAL/RADIAN 202 70 H BOND 1.097794 1.412891 KCAL/ANGSTROM 203 70 H ANGLE 120.232772 -1.100814 KCAL/RADIAN 204 70 H DIHEDRAL 180.146434 0.882924 KCAL/RADIAN 205 71 H BOND 1.097869 1.058661 KCAL/ANGSTROM 206 71 H ANGLE 118.875620 0.346584 KCAL/RADIAN 207 71 H DIHEDRAL 181.006834 -0.060730 KCAL/RADIAN 208 72 H BOND 1.094404 -0.919325 KCAL/ANGSTROM 209 72 H ANGLE 120.818044 -0.042618 KCAL/RADIAN 210 72 H DIHEDRAL 180.416255 0.488854 KCAL/RADIAN 211 73 F BOND 3.111070 -5.616547 KCAL/ANGSTROM 212 73 F ANGLE 42.886128 4.635348 KCAL/RADIAN 213 73 F DIHEDRAL 135.217302 6.314471 KCAL/RADIAN 214 74 F BOND 3.147202 -2.614880 KCAL/ANGSTROM 215 74 F ANGLE 43.308687 8.682722 KCAL/RADIAN 216 74 F DIHEDRAL 137.258959 8.901569 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 1.43582 * 1 3 C 1.39671 * 119.73373 * 2 1 4 C 1.41341 * 120.94835 * -0.05101 * 3 2 1 5 C 1.41337 * 119.58944 * -0.15811 * 4 3 2 6 C 1.39989 * 119.40659 * -0.28061 * 5 4 3 7 C 1.43746 * 119.43335 * 168.57061 * 1 2 3 8 C 1.37217 * 119.11424 * 3.34517 * 7 1 2 9 C 1.42264 * 121.05877 * -3.34289 * 8 7 1 10 C 1.43453 * 120.29018 * 167.60453 * 2 3 4 11 C 1.46077 * 117.44762 * -0.26858 * 10 2 3 12 C 1.33516 * 122.99005 * 2.82277 * 11 10 2 13 C 1.51454 * 117.72157 * -175.67020 * 3 4 5 14 C 1.50931 * 116.15047 * -25.17560 * 13 3 4 15 C 1.33858 * 119.03546 * 21.45916 * 14 13 3 16 C 1.44158 * 119.58722 * 170.77108 * 4 5 6 17 C 1.37203 * 118.14409 * 8.37973 * 16 4 5 18 C 1.41586 * 121.87378 * -5.25123 * 17 16 4 19 C 1.43508 * 120.57978 * 171.75357 * 5 6 1 20 C 1.45745 * 118.82716 * -2.94988 * 19 5 6 21 C 1.34142 * 121.00540 * 2.53789 * 20 19 5 22 C 1.49882 * 118.22398 * -176.46258 * 6 1 2 23 C 1.51071 * 116.31054 * -21.18027 * 22 6 1 24 C 1.33643 * 119.53698 * 14.30357 * 23 22 6 25 C 4.26577 * 96.85770 * 108.70163 * 2 1 6 26 C 1.42922 * 102.19947 * 162.93586 * 25 2 1 27 C 1.43162 * 119.28639 * 103.79815 * 26 25 2 28 C 1.42918 * 119.24010 * 1.87506 * 27 26 25 29 C 1.42185 * 121.84529 * -0.89866 * 28 27 26 30 C 1.42181 * 118.66276 * -0.96340 * 29 28 27 31 C 1.40231 * 119.31957 * -176.64678 * 25 26 27 32 C 1.42466 * 118.88802 * -0.08487 * 31 25 26 33 C 1.36568 * 121.64160 * 0.40090 * 32 31 25 34 C 1.39730 * 119.75757 * -174.70184 * 26 27 28 35 C 1.42328 * 119.45171 * -2.64056 * 34 26 27 36 C 1.36738 * 120.75067 * 0.86971 * 35 34 26 37 C 1.39840 * 120.49086 * -178.04069 * 27 28 29 38 C 1.42002 * 119.30157 * -2.03920 * 37 27 28 39 C 1.36662 * 120.42810 * 1.08247 * 38 37 27 40 C 1.40599 * 118.91590 * 179.42707 * 28 29 30 41 C 1.42511 * 119.44886 * -0.09606 * 40 28 29 42 C 1.36689 * 121.24702 * -0.65330 * 41 40 28 43 C 1.40024 * 120.17509 * -179.68133 * 29 30 25 44 C 1.42741 * 119.02505 * 1.63909 * 43 29 30 45 C 1.36720 * 120.75309 * -1.62831 * 44 43 29 46 C 1.40016 * 119.07377 * -177.79795 * 30 25 26 47 C 1.42373 * 120.41809 * -0.18587 * 46 30 25 48 C 1.36340 * 120.34819 * 1.18909 * 47 46 30 49 H 1.09761 * 120.45826 * -177.41256 * 8 7 9 50 H 1.09773 * 118.33247 * -176.27902 * 9 8 10 51 H 1.09845 * 116.42683 * -174.99393 * 11 10 12 52 H 1.09388 * 121.89622 * 173.41326 * 12 11 13 53 H 1.09235 * 117.69889 * 179.00784 * 14 13 15 54 H 1.09589 * 121.12078 * -178.31497 * 15 14 16 55 H 1.09588 * 119.89225 * -177.20148 * 17 16 18 56 H 1.09468 * 119.02407 * -175.02460 * 18 17 19 57 H 1.09474 * 117.28156 * -174.06543 * 20 19 21 58 H 1.09603 * 121.90864 * 172.46803 * 21 20 22 59 H 1.09493 * 117.07301 * 178.37156 * 23 22 24 60 H 1.09779 * 121.22465 * -179.61151 * 24 23 7 61 H 1.09770 * 118.06762 * 179.66706 * 32 31 33 62 H 1.09710 * 121.04819 * 179.64410 * 33 32 34 63 H 1.09707 * 118.63938 * -179.82018 * 35 34 36 64 H 1.09703 * 120.67535 * 178.99664 * 36 35 37 65 H 1.09440 * 118.72282 * 179.50379 * 38 37 39 66 H 1.09471 * 120.36792 * 179.46020 * 39 38 40 67 H 1.09751 * 118.45153 * -179.34693 * 41 40 42 68 H 1.09427 * 120.90773 * 179.89517 * 42 41 43 69 H 1.09430 * 118.50385 * -176.43000 * 44 43 45 70 H 1.09779 * 120.23277 * -179.85357 * 45 44 46 71 H 1.09787 * 118.87562 * -178.99317 * 47 46 48 72 H 1.09440 * 120.81804 * -179.58375 * 48 47 31 73 F 3.11107 * 42.88613 * 135.21730 * 1 6 5 74 F 3.14720 * 43.30869 * 137.25896 * 4 3 2 MOLECULAR POINT GROUP : C1 EIGENVALUES -43.61735 -43.28077 -39.73035 -39.44822 -39.31399 -39.24067 -35.23649 -34.93646 -34.67800 -34.61668 -33.78086 -32.90737 -31.22988 -30.87670 -29.94243 -28.97112 -28.47275 -28.14793 -27.90164 -27.82046 -26.91309 -26.75593 -25.93427 -25.89174 -23.94522 -22.98881 -22.79971 -22.68031 -22.46891 -22.45381 -22.10627 -22.05237 -21.87666 -21.86069 -20.87251 -20.75212 -19.29488 -19.00163 -18.95794 -18.82981 -18.78392 -18.67715 -18.62335 -18.59732 -18.58262 -18.19454 -18.11463 -18.02429 -17.36831 -17.15885 -17.04632 -16.96791 -16.78302 -16.74279 -16.27982 -16.25741 -15.91451 -15.88476 -15.84645 -15.61925 -15.57748 -15.48306 -15.36844 -15.24613 -15.21538 -15.13934 -15.07556 -14.95934 -14.77761 -14.66532 -14.62876 -14.60258 -14.52859 -14.51248 -14.47826 -14.43824 -14.39734 -14.15303 -14.11337 -13.97799 -13.78374 -13.39390 -13.37226 -13.34512 -13.25786 -13.10936 -13.06122 -12.97985 -12.86629 -12.72064 -12.66482 -12.61595 -12.41052 -12.23659 -12.14907 -12.01914 -11.91678 -11.74840 -11.71279 -11.65756 -11.61439 -11.41595 -11.07729 -10.50471 -10.47729 -10.20738 -9.97310 -9.69488 -9.47294 -9.43899 -9.39978 -9.03245 -8.21634 -8.05380 -8.02970 -1.79158 -0.82199 -0.80461 -0.66348 -0.30962 0.25223 0.31589 0.42853 0.43096 0.56594 0.60368 0.81796 1.44627 1.55963 1.63374 1.66899 2.03633 2.05607 2.39405 2.43078 2.48270 2.64735 2.78570 2.80294 2.83665 2.85291 2.88102 2.89886 2.98605 3.01717 3.13567 3.13748 3.16313 3.18872 3.20031 3.21309 3.26777 3.28066 3.30772 3.31121 3.32068 3.32878 3.35628 3.36708 3.38850 3.41082 3.65551 3.69689 3.72416 3.73811 3.75219 3.77744 3.78908 3.80737 3.81928 3.87225 3.89666 3.90418 3.92590 3.99593 4.01705 4.12244 4.15422 4.17463 4.21124 4.48024 4.52968 4.56265 4.57479 4.58611 4.59852 4.60413 4.61899 4.66304 4.75374 4.77744 4.86032 5.06280 5.08456 5.08706 5.13489 5.14775 5.14908 5.17829 5.19144 5.19831 5.28650 5.32230 5.40675 5.46772 5.48109 5.59343 5.64449 5.77060 5.78144 5.79631 5.84568 5.87851 5.89775 5.92371 5.99812 6.27493 6.30631 6.32792 6.35151 6.47114 6.48643 6.80960 6.86218 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.010641 3.9894 2 C 0.008404 3.9916 3 C -0.070841 4.0708 4 C 0.000855 3.9991 5 C 0.010145 3.9899 6 C -0.081213 4.0812 7 C -0.038728 4.0387 8 C -0.074061 4.0741 9 C -0.078867 4.0789 10 C -0.025041 4.0250 11 C -0.056617 4.0566 12 C -0.167013 4.1670 13 C 0.228805 3.7712 14 C -0.157866 4.1579 15 C -0.059745 4.0597 16 C -0.030579 4.0306 17 C -0.081837 4.0818 18 C -0.072215 4.0722 19 C -0.040739 4.0407 20 C -0.051898 4.0519 21 C -0.167954 4.1680 22 C 0.228163 3.7718 23 C -0.157963 4.1580 24 C -0.060284 4.0603 25 C -0.003424 4.0034 26 C -0.001125 4.0011 27 C 0.000090 3.9999 28 C 0.000012 4.0000 29 C -0.002753 4.0028 30 C -0.003971 4.0040 31 C -0.032090 4.0321 32 C -0.088675 4.0887 33 C -0.093389 4.0934 34 C -0.035621 4.0356 35 C -0.090155 4.0902 36 C -0.087380 4.0874 37 C -0.032581 4.0326 38 C -0.088209 4.0882 39 C -0.086137 4.0861 40 C -0.034921 4.0349 41 C -0.088039 4.0880 42 C -0.086171 4.0862 43 C -0.028607 4.0286 44 C -0.091696 4.0917 45 C -0.081583 4.0816 46 C -0.030639 4.0306 47 C -0.076237 4.0762 48 C -0.090798 4.0908 49 H 0.106137 0.8939 50 H 0.107904 0.8921 51 H 0.102705 0.8973 52 H 0.115173 0.8848 53 H 0.121660 0.8783 54 H 0.103533 0.8965 55 H 0.105941 0.8941 56 H 0.108378 0.8916 57 H 0.106287 0.8937 58 H 0.114540 0.8855 59 H 0.121017 0.8790 60 H 0.102267 0.8977 61 H 0.101258 0.8987 62 H 0.103329 0.8967 63 H 0.103094 0.8969 64 H 0.103285 0.8967 65 H 0.104151 0.8958 66 H 0.102422 0.8976 67 H 0.102893 0.8971 68 H 0.104595 0.8954 69 H 0.104140 0.8959 70 H 0.107193 0.8928 71 H 0.112903 0.8871 72 H 0.104511 0.8955 73 F -0.173688 7.1737 74 F -0.155078 7.1551 DIPOLE X Y Z TOTAL POINT-CHG. -0.209 0.296 -3.346 3.365 HYBRID 0.042 0.010 -0.368 0.370 SUM -0.167 0.306 -3.713 3.730 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4358 0.0000 0.0000 3 C 2.1286 1.2128 0.0000 4 C 1.4365 2.4452 -0.0011 5 C 0.0231 2.4519 -0.0056 6 C -0.6700 1.2357 -0.0148 7 C -0.7064 -1.2271 -0.2481 8 C 0.0078 -2.3873 -0.4113 9 C 1.4304 -2.3800 -0.4088 10 C 2.1277 -1.2284 -0.2648 11 C 3.5611 -1.1492 -0.5348 12 C 4.2471 -0.0046 -0.4901 13 C 3.6388 1.2530 0.1061 14 C 4.3062 2.5173 -0.3778 15 C 3.5879 3.6446 -0.4497 16 C 2.1547 3.6803 -0.1927 17 C 1.4390 4.8509 -0.1992 18 C 0.0247 4.8628 -0.1341 19 C -0.6744 3.6912 -0.1981 20 C -2.1062 3.6571 -0.4683 21 C -2.7783 2.4964 -0.4876 22 C -2.1666 1.2315 0.0667 23 C -2.8554 -0.0522 -0.3330 24 C -2.1398 -1.1746 -0.4516 25 C 1.9452 -1.3097 4.0277 26 C 3.3071 -1.7429 4.0344 27 C 4.3028 -0.9137 4.6432 28 C 3.9065 0.3100 5.2662 29 C 2.5509 0.7386 5.2830 30 C 1.5722 -0.0693 4.6420 31 C 0.9591 -2.1526 3.4951 32 C 1.3460 -3.4203 2.9728 33 C 2.6475 -3.8338 2.9866 34 C 3.6645 -2.9922 3.5206 35 C 5.0274 -3.4008 3.5588 36 C 5.9843 -2.5928 4.1076 37 C 5.6379 -1.3282 4.6787 38 C 6.6066 -0.4988 5.3033 39 C 6.2363 0.6817 5.8837 40 C 4.8806 1.1109 5.8879 41 C 4.4895 2.3290 6.5158 42 C 3.1862 2.7410 6.5141 43 C 2.1807 1.9462 5.8876 44 C 0.8064 2.3317 5.8798 45 C -0.1344 1.5542 5.2636 46 C 0.2226 0.3031 4.6584 47 C -0.7643 -0.5371 4.0693 48 C -0.4086 -1.7257 3.5039 49 H -0.5096 -3.3388 -0.5894 50 H 1.9566 -3.3264 -0.5890 51 H 4.0484 -2.0766 -0.8652 52 H 5.3007 0.0495 -0.7794 53 H 5.3659 2.4647 -0.6376 54 H 4.0525 4.5950 -0.7357 55 H 1.9604 5.8093 -0.3022 56 H -0.4981 5.8244 -0.1153 57 H -2.5860 4.5995 -0.7512 58 H -3.8305 2.4411 -0.7895 59 H -3.9389 -0.0100 -0.4849 60 H -2.6151 -2.1269 -0.7204 61 H 0.5634 -4.0688 2.5582 62 H 2.9327 -4.8180 2.5945 63 H 5.2958 -4.3769 3.1360 64 H 7.0348 -2.9080 4.1343 65 H 7.6503 -0.8279 5.3172 66 H 6.9835 1.3188 6.3676 67 H 5.2633 2.9415 6.9962 68 H 2.8932 3.6809 6.9918 69 H 0.5309 3.2922 6.3261 70 H -1.1814 1.8817 5.2224 71 H -1.8102 -0.2035 4.0641 72 H -1.1594 -2.3729 3.0401 73 F -2.4336 1.2910 1.4455 74 F 3.9391 1.2254 1.4665 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15899 0.92350 0.92288 0.98399 1.15598 0.92388 0.92456 0.98717 1.18278 0.94445 0.93269 1.01093 1.15778 0.92570 0.92582 0.98985 1.15057 0.92633 0.92300 0.98995 1.17806 0.94545 0.93549 1.02222 1.16186 0.93530 0.93729 1.00428 1.17918 0.94311 0.96634 0.98543 1.17476 0.94293 0.97044 0.99074 1.15976 0.93634 0.93757 0.99137 1.17698 0.93121 0.97046 0.97796 1.20575 0.99713 0.94893 1.01520 1.14963 0.89414 0.91570 0.81172 1.20307 0.99332 0.94722 1.01426 1.17548 0.92780 0.97540 0.98106 1.16466 0.93488 0.93354 0.99750 1.17784 0.94405 0.96831 0.99164 1.17606 0.94366 0.96765 0.98484 1.16334 0.93767 0.93642 1.00330 1.17731 0.92984 0.96987 0.97488 1.20449 0.99870 0.94525 1.01951 1.15015 0.90106 0.91598 0.80465 1.20189 0.99099 0.94515 1.01994 1.17390 0.93110 0.97541 0.97988 1.15615 0.92575 0.93970 0.98182 1.15468 0.92696 0.93958 0.97990 1.15437 0.93039 0.94012 0.97503 1.15406 0.92803 0.94256 0.97533 1.15055 0.92629 0.94581 0.98010 1.15385 0.93143 0.94322 0.97547 1.16296 0.93628 0.94348 0.98936 1.17712 0.96134 0.95501 0.99521 1.17726 0.93764 0.97850 0.99998 1.15927 0.93884 0.94409 0.99342 1.17714 0.93071 0.98341 0.99890 1.17880 0.97864 0.94269 0.98725 1.16007 0.93571 0.94938 0.98742 1.17588 0.97313 0.95373 0.98546 1.17663 0.94855 0.96693 0.99403 1.16205 0.93707 0.95153 0.98427 1.17768 0.96211 0.95659 0.99166 1.17758 0.93753 0.98097 0.99010 1.16124 0.93820 0.94541 0.98375 1.17803 0.92948 0.98588 0.99831 1.18103 0.98245 0.94420 0.97391 1.16317 0.93271 0.95023 0.98453 1.17750 0.97647 0.94699 0.97528 1.17830 0.94477 0.97223 0.99551 0.89386 0.89210 0.89729 0.88483 0.87834 0.89647 0.89406 0.89162 0.89371 0.88546 0.87898 0.89773 0.89874 0.89667 0.89691 0.89671 0.89585 0.89758 0.89711 0.89541 0.89586 0.89281 0.88710 0.89549 1.80814 1.96460 1.98624 1.41471 1.79967 1.95568 1.98534 1.41438 TOTAL CPU TIME: 1808.64 SECONDS == MOPAC DONE == JOB FINISHED