******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 17 17:37:00 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 1.41815 * 120.00000 * 180.00000 * 8 7 1 26 C 1.41815 * 120.00000 * 0.00000 * 25 8 7 27 C 1.41815 * 120.00000 * 0.00000 * 26 25 8 28 C 1.41815 * 120.00000 * 180.00000 * 9 8 7 29 C 1.41815 * 120.00000 * 0.00000 * 28 9 8 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 9 31 C 1.41815 * 120.00000 * 0.00000 * 11 10 9 32 C 1.41815 * 120.00000 * 0.00000 * 31 11 10 33 C 1.41815 * 120.00000 * 180.00000 * 12 11 10 34 C 1.41815 * 120.00000 * 0.00000 * 33 12 11 35 C 1.41815 * 120.00000 * 0.00000 * 34 33 12 36 C 1.41815 * 120.00000 * 0.00000 * 14 13 12 37 C 1.41815 * 120.00000 * 0.00000 * 36 14 13 38 C 1.41815 * 120.00000 * 180.00000 * 15 14 13 39 C 1.41815 * 120.00000 * 0.00000 * 38 15 14 40 C 1.41815 * 120.00000 * 0.00000 * 39 38 15 41 C 1.41815 * 120.00000 * 0.00000 * 17 16 15 42 C 1.41815 * 120.00000 * 0.00000 * 41 17 16 43 C 1.41815 * 120.00000 * 180.00000 * 18 17 16 44 C 1.41815 * 120.00000 * 0.00000 * 43 18 17 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 18 46 C 1.41815 * 120.00000 * 0.00000 * 20 19 18 47 C 1.41815 * 120.00000 * 0.00000 * 46 20 19 48 C 1.41815 * 120.00000 * 180.00000 * 21 20 19 49 C 1.41815 * 120.00000 * 0.00000 * 48 21 20 50 C 1.41815 * 120.00000 * 0.00000 * 49 48 21 51 C 1.41815 * 120.00000 * 0.00000 * 23 22 21 52 C 1.41815 * 120.00000 * 0.00000 * 51 23 22 53 C 1.41815 * 120.00000 * 180.00000 * 51 23 22 54 C 1.41815 * 120.00000 * 0.00000 * 53 51 23 55 H 1.09441 * 120.00000 * 180.00000 * 26 27 25 56 H 1.09441 * 120.00000 * 180.00000 * 30 25 29 57 H 1.09441 * 120.00000 * 180.00000 * 29 30 28 58 H 1.09441 * 120.00000 * 180.00000 * 32 28 31 59 H 1.09441 * 120.00000 * 180.00000 * 35 31 34 60 H 1.09441 * 120.00000 * 180.00000 * 34 35 33 61 H 1.09441 * 120.00000 * 180.00000 * 37 33 36 62 H 1.09441 * 120.00000 * 180.00000 * 40 36 39 63 H 1.09441 * 120.00000 * 180.00000 * 39 40 38 64 H 1.09441 * 120.00000 * 180.00000 * 42 38 41 65 H 1.09441 * 120.00000 * 180.00000 * 45 41 44 66 H 1.09441 * 120.00000 * 180.00000 * 44 45 43 67 H 1.09441 * 120.00000 * 180.00000 * 47 43 46 68 H 1.09441 * 120.00000 * 180.00000 * 50 46 49 69 H 1.09441 * 120.00000 * 180.00000 * 49 50 48 70 H 1.09441 * 120.00000 * 180.00000 * 52 48 51 71 H 1.09441 * 120.00000 * 180.00000 * 53 51 54 72 H 1.09441 * 120.00000 * 180.00000 * 54 53 27 73 F 1.41815 * 60.00000 * 135.00000 * 1 2 10 74 F 1.41815 * 60.00000 * 135.00000 * 5 4 16 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 -0.7091 -3.6845 0.0000 26 C -2.1272 -3.6845 0.0000 27 C -2.8363 -2.4563 0.0000 28 C 2.1272 -3.6845 0.0000 29 C 1.4182 -4.9126 0.0000 30 C 0.0000 -4.9126 0.0000 31 C 4.2545 -2.4563 0.0000 32 C 3.5454 -3.6845 0.0000 33 C 5.6726 0.0000 0.0000 34 C 6.3817 -1.2282 0.0000 35 C 5.6726 -2.4563 0.0000 36 C 5.6726 2.4563 0.0000 37 C 6.3817 1.2282 0.0000 38 C 4.2545 4.9126 0.0000 39 C 5.6726 4.9126 0.0000 40 C 6.3817 3.6845 0.0000 41 C 2.1272 6.1408 0.0000 42 C 3.5454 6.1408 0.0000 43 C -0.7091 6.1408 0.0000 44 C 0.0000 7.3689 0.0000 45 C 1.4182 7.3689 0.0000 46 C -2.8363 4.9126 0.0000 47 C -2.1272 6.1408 0.0000 48 C -4.2545 2.4563 0.0000 49 C -4.9635 3.6845 0.0000 50 C -4.2545 4.9126 0.0000 51 C -4.2545 0.0000 0.0000 52 C -4.9635 1.2282 0.0000 53 C -4.9635 -1.2282 0.0000 54 C -4.2545 -2.4563 0.0000 55 H -2.6744 -4.6323 0.0000 56 H -0.5472 -5.8604 0.0000 57 H 1.9654 -5.8604 0.0000 58 H 4.0926 -4.6323 0.0000 59 H 6.2198 -3.4041 0.0000 60 H 7.4761 -1.2282 0.0000 61 H 7.4761 1.2282 0.0000 62 H 7.4761 3.6845 0.0000 63 H 6.2198 5.8604 0.0000 64 H 4.0926 7.0886 0.0000 65 H 1.9654 8.3167 0.0000 66 H -0.5472 8.3167 0.0000 67 H -2.6744 7.0886 0.0000 68 H -4.8017 5.8604 0.0000 69 H -6.0579 3.6845 0.0000 70 H -6.0579 1.2282 0.0000 71 H -6.0579 -1.2282 0.0000 72 H -4.8017 -3.4041 0.0000 73 F 0.7091 0.8684 0.8684 74 F 0.7091 1.5879 -0.8684 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 : Ci RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =124 CYCLE: 1 TIME: 43.254 TIME LEFT: 23.98H GRAD.: 5384.257 HEAT: 767.1970 CYCLE: 2 TIME: 33.269 TIME LEFT: 23.97H GRAD.: 3013.210 HEAT: 645.5708 CYCLE: 3 TIME: 43.432 TIME LEFT: 23.96H GRAD.: 3819.204 HEAT: 529.0040 CYCLE: 4 TIME: 43.672 TIME LEFT: 23.95H GRAD.: 4577.134 HEAT: 500.2438 CYCLE: 5 TIME: 44.471 TIME LEFT: 23.93H GRAD.: 2656.765 HEAT: 450.4510 CYCLE: 6 TIME: 43.116 TIME LEFT: 23.92H GRAD.: 3495.177 HEAT: 419.1162 CYCLE: 7 TIME: 30.432 TIME LEFT: 23.91H GRAD.: 1454.973 HEAT: 369.5432 CYCLE: 8 TIME: 45.834 TIME LEFT: 23.90H GRAD.: 1718.741 HEAT: 363.4345 CYCLE: 9 TIME: 43.443 TIME LEFT: 23.89H GRAD.: 2243.048 HEAT: 353.7685 CYCLE: 10 TIME: 43.550 TIME LEFT: 23.88H GRAD.: 2420.183 HEAT: 349.4844 CYCLE: 11 TIME: 30.100 TIME LEFT: 23.87H GRAD.: 1598.475 HEAT: 337.6567 CYCLE: 12 TIME: 43.599 TIME LEFT: 23.86H GRAD.: 1980.415 HEAT: 325.7781 CYCLE: 13 TIME: 42.182 TIME LEFT: 23.84H GRAD.: 2040.483 HEAT: 317.0347 CYCLE: 14 TIME: 42.295 TIME LEFT: 23.83H GRAD.: 2034.969 HEAT: 303.8647 CYCLE: 15 TIME: 42.065 TIME LEFT: 23.82H GRAD.: 1818.732 HEAT: 296.7641 CYCLE: 16 TIME: 42.096 TIME LEFT: 23.81H GRAD.: 2072.878 HEAT: 282.6552 CYCLE: 17 TIME: 41.967 TIME LEFT: 23.80H GRAD.: 1737.968 HEAT: 276.8672 CYCLE: 18 TIME: 31.473 TIME LEFT: 23.79H GRAD.: 1335.069 HEAT: 270.9796 CYCLE: 19 TIME: 41.625 TIME LEFT: 23.78H GRAD.: 1427.128 HEAT: 267.1653 CYCLE: 20 TIME: 45.622 TIME LEFT: 23.76H GRAD.: 1626.520 HEAT: 264.9314 CYCLE: 21 TIME: 41.935 TIME LEFT: 23.75H GRAD.: 2108.524 HEAT: 259.4071 CYCLE: 22 TIME: 41.977 TIME LEFT: 23.74H GRAD.: 1763.533 HEAT: 254.5045 CYCLE: 23 TIME: 43.241 TIME LEFT: 23.73H GRAD.: 2044.471 HEAT: 249.3947 CYCLE: 24 TIME: 41.461 TIME LEFT: 23.72H GRAD.: 1707.846 HEAT: 245.2785 CYCLE: 25 TIME: 41.816 TIME LEFT: 23.71H GRAD.: 1931.101 HEAT: 244.0400 CYCLE: 26 TIME: 41.843 TIME LEFT: 23.69H GRAD.: 2072.806 HEAT: 241.6992 CYCLE: 27 TIME: 31.458 TIME LEFT: 23.69H GRAD.: 1464.448 HEAT: 239.1654 CYCLE: 28 TIME: 41.275 TIME LEFT: 23.67H GRAD.: 1675.636 HEAT: 235.4248 CYCLE: 29 TIME: 41.691 TIME LEFT: 23.66H GRAD.: 1806.987 HEAT: 233.0672 CYCLE: 30 TIME: 40.377 TIME LEFT: 23.65H GRAD.: 1086.263 HEAT: 227.0316 CYCLE: 31 TIME: 61.503 TIME LEFT: 23.63H GRAD.: 685.101 HEAT: 222.0479 CYCLE: 32 TIME: 41.157 TIME LEFT: 23.62H GRAD.: 936.742 HEAT: 221.6506 CYCLE: 33 TIME: 40.954 TIME LEFT: 23.61H GRAD.: 1102.507 HEAT: 220.4698 CYCLE: 34 TIME: 42.689 TIME LEFT: 23.60H GRAD.: 1091.540 HEAT: 219.7027 CYCLE: 35 TIME: 38.586 TIME LEFT: 23.59H GRAD.: 1003.979 HEAT: 217.8812 CYCLE: 36 TIME: 39.740 TIME LEFT: 23.58H GRAD.: 906.345 HEAT: 216.5838 CYCLE: 37 TIME: 38.665 TIME LEFT: 23.57H GRAD.: 932.128 HEAT: 215.4283 CYCLE: 38 TIME: 45.485 TIME LEFT: 23.55H GRAD.: 941.476 HEAT: 215.2637 CYCLE: 39 TIME: 39.845 TIME LEFT: 23.54H GRAD.: 1004.473 HEAT: 214.9142 CYCLE: 40 TIME: 33.699 TIME LEFT: 23.53H GRAD.: 860.963 HEAT: 213.0749 CYCLE: 41 TIME: 41.455 TIME LEFT: 23.52H GRAD.: 935.512 HEAT: 212.6517 CYCLE: 42 TIME: 36.481 TIME LEFT: 23.51H GRAD.: 885.306 HEAT: 211.9262 CYCLE: 43 TIME: 36.445 TIME LEFT: 23.50H GRAD.: 814.433 HEAT: 211.1873 CYCLE: 44 TIME: 40.777 TIME LEFT: 23.49H GRAD.: 836.980 HEAT: 211.0367 CYCLE: 45 TIME: 36.359 TIME LEFT: 23.48H GRAD.: 825.134 HEAT: 210.7815 CYCLE: 46 TIME: 36.283 TIME LEFT: 23.47H GRAD.: 798.985 HEAT: 210.3787 CYCLE: 47 TIME: 34.890 TIME LEFT: 23.46H GRAD.: 846.288 HEAT: 209.8309 CYCLE: 48 TIME: 36.016 TIME LEFT: 23.45H GRAD.: 833.656 HEAT: 209.6197 CYCLE: 49 TIME: 33.533 TIME LEFT: 23.44H GRAD.: 693.326 HEAT: 208.9661 CYCLE: 50 TIME: 36.143 TIME LEFT: 23.43H GRAD.: 712.662 HEAT: 208.6840 CYCLE: 51 TIME: 36.597 TIME LEFT: 23.42H GRAD.: 732.764 HEAT: 208.2887 CYCLE: 52 TIME: 36.903 TIME LEFT: 23.41H GRAD.: 757.529 HEAT: 208.0229 CYCLE: 53 TIME: 35.408 TIME LEFT: 23.40H GRAD.: 695.358 HEAT: 207.7019 CYCLE: 54 TIME: 35.365 TIME LEFT: 23.39H GRAD.: 703.593 HEAT: 207.5338 CYCLE: 55 TIME: 34.779 TIME LEFT: 23.38H GRAD.: 596.073 HEAT: 207.1703 CYCLE: 56 TIME: 36.792 TIME LEFT: 23.37H GRAD.: 610.034 HEAT: 207.0327 CYCLE: 57 TIME: 35.297 TIME LEFT: 23.36H GRAD.: 563.540 HEAT: 206.8133 CYCLE: 58 TIME: 39.512 TIME LEFT: 23.35H GRAD.: 573.194 HEAT: 206.7723 CYCLE: 59 TIME: 34.903 TIME LEFT: 23.34H GRAD.: 547.978 HEAT: 206.6669 CYCLE: 60 TIME: 35.397 TIME LEFT: 23.33H GRAD.: 552.984 HEAT: 206.5060 CYCLE: 61 TIME: 35.397 TIME LEFT: 23.32H GRAD.: 543.774 HEAT: 206.1721 CYCLE: 62 TIME: 40.444 TIME LEFT: 23.31H GRAD.: 582.576 HEAT: 206.0973 CYCLE: 63 TIME: 35.510 TIME LEFT: 23.30H GRAD.: 586.423 HEAT: 205.8944 CYCLE: 64 TIME: 38.009 TIME LEFT: 23.29H GRAD.: 602.724 HEAT: 205.7418 CYCLE: 65 TIME: 33.647 TIME LEFT: 23.28H GRAD.: 492.435 HEAT: 205.2197 CYCLE: 66 TIME: 39.453 TIME LEFT: 23.27H GRAD.: 519.332 HEAT: 205.0928 CYCLE: 67 TIME: 35.340 TIME LEFT: 23.26H GRAD.: 486.100 HEAT: 204.7796 CYCLE: 68 TIME: 36.580 TIME LEFT: 23.25H GRAD.: 507.780 HEAT: 204.6493 CYCLE: 69 TIME: 34.808 TIME LEFT: 23.24H GRAD.: 496.399 HEAT: 204.5145 CYCLE: 70 TIME: 40.141 TIME LEFT: 23.23H GRAD.: 532.618 HEAT: 204.4565 CYCLE: 71 TIME: 24.050 TIME LEFT: 23.22H GRAD.: 196.770 HEAT: 203.1760 CYCLE: 72 TIME: 9.792 TIME LEFT: 23.22H GRAD.: 296.272 HEAT: 202.5735 CYCLE: 73 TIME: 9.765 TIME LEFT: 23.22H GRAD.: 398.466 HEAT: 202.1462 CYCLE: 74 TIME: 9.879 TIME LEFT: 23.21H GRAD.: 489.517 HEAT: 201.0682 CYCLE: 75 TIME: 48.073 TIME LEFT: 23.20H GRAD.: 225.546 HEAT: 199.9016 CYCLE: 76 TIME: 39.182 TIME LEFT: 23.19H GRAD.: 341.247 HEAT: 199.7041 CYCLE: 77 TIME: 39.773 TIME LEFT: 23.18H GRAD.: 444.685 HEAT: 199.6155 CYCLE: 78 TIME: 41.433 TIME LEFT: 23.17H GRAD.: 557.635 HEAT: 199.4992 CYCLE: 79 TIME: 37.552 TIME LEFT: 23.16H GRAD.: 564.527 HEAT: 199.3786 CYCLE: 80 TIME: 36.376 TIME LEFT: 23.15H GRAD.: 566.331 HEAT: 199.2044 CYCLE: 81 TIME: 40.034 TIME LEFT: 23.14H GRAD.: 592.100 HEAT: 199.1683 CYCLE: 82 TIME: 37.541 TIME LEFT: 23.12H GRAD.: 579.060 HEAT: 199.0598 CYCLE: 83 TIME: 37.940 TIME LEFT: 23.11H GRAD.: 539.873 HEAT: 198.7436 CYCLE: 84 TIME: 40.467 TIME LEFT: 23.10H GRAD.: 582.259 HEAT: 198.6763 CYCLE: 85 TIME: 44.325 TIME LEFT: 23.09H GRAD.: 636.339 HEAT: 198.5708 CYCLE: 86 TIME: 39.164 TIME LEFT: 23.08H GRAD.: 640.032 HEAT: 198.4590 CYCLE: 87 TIME: 38.061 TIME LEFT: 23.07H GRAD.: 631.971 HEAT: 198.3006 CYCLE: 88 TIME: 38.017 TIME LEFT: 23.06H GRAD.: 630.419 HEAT: 198.1880 CYCLE: 89 TIME: 35.044 TIME LEFT: 23.05H GRAD.: 583.559 HEAT: 197.9955 CYCLE: 90 TIME: 36.143 TIME LEFT: 23.04H GRAD.: 572.953 HEAT: 197.9424 CYCLE: 91 TIME: 33.382 TIME LEFT: 23.03H GRAD.: 528.950 HEAT: 197.7669 CYCLE: 92 TIME: 35.205 TIME LEFT: 23.02H GRAD.: 486.265 HEAT: 197.5933 CYCLE: 93 TIME: 38.084 TIME LEFT: 23.01H GRAD.: 510.188 HEAT: 197.5223 RESTART FILE WRITTEN, TIME LEFT: 23.00H GRAD.: 502.838 HEAT: 197.5170 CYCLE: 95 TIME: 34.086 TIME LEFT: 22.99H GRAD.: 502.045 HEAT: 197.4773 CYCLE: 96 TIME: 35.082 TIME LEFT: 22.98H GRAD.: 489.858 HEAT: 197.4577 CYCLE: 97 TIME: 32.712 TIME LEFT: 22.97H GRAD.: 462.241 HEAT: 197.3608 CYCLE: 98 TIME: 36.148 TIME LEFT: 22.96H GRAD.: 443.813 HEAT: 197.3188 CYCLE: 99 TIME: 34.246 TIME LEFT: 22.95H GRAD.: 404.438 HEAT: 197.1860 CYCLE: 100 TIME: 35.753 TIME LEFT: 22.94H GRAD.: 431.579 HEAT: 197.1658 CYCLE: 101 TIME: 31.549 TIME LEFT: 22.93H GRAD.: 385.169 HEAT: 197.0410 CYCLE: 102 TIME: 52.509 TIME LEFT: 22.92H GRAD.: 387.716 HEAT: 197.0329 CYCLE: 103 TIME: 35.962 TIME LEFT: 22.91H GRAD.: 387.775 HEAT: 196.9778 CYCLE: 104 TIME: 36.185 TIME LEFT: 22.90H GRAD.: 430.707 HEAT: 196.9671 CYCLE: 105 TIME: 34.679 TIME LEFT: 22.89H GRAD.: 409.224 HEAT: 196.8122 CYCLE: 106 TIME: 23.478 TIME LEFT: 22.88H GRAD.: 242.816 HEAT: 195.9235 CYCLE: 107 TIME: 24.586 TIME LEFT: 22.87H GRAD.: 246.823 HEAT: 195.0339 CYCLE: 108 TIME: 25.784 TIME LEFT: 22.87H GRAD.: 301.171 HEAT: 193.2826 CYCLE: 109 TIME: 39.399 TIME LEFT: 22.85H GRAD.: 719.592 HEAT: 192.6794 CYCLE: 110 TIME: 31.900 TIME LEFT: 22.85H GRAD.: 713.149 HEAT: 192.6110 CYCLE: 111 TIME: 34.238 TIME LEFT: 22.84H GRAD.: 722.077 HEAT: 192.5464 CYCLE: 112 TIME: 31.862 TIME LEFT: 22.83H GRAD.: 727.428 HEAT: 192.4853 CYCLE: 113 TIME: 31.862 TIME LEFT: 22.82H GRAD.: 692.249 HEAT: 192.3384 CYCLE: 114 TIME: 35.540 TIME LEFT: 22.81H GRAD.: 596.498 HEAT: 192.1067 CYCLE: 115 TIME: 35.575 TIME LEFT: 22.80H GRAD.: 552.131 HEAT: 192.0023 CYCLE: 116 TIME: 35.685 TIME LEFT: 22.79H GRAD.: 543.726 HEAT: 191.9512 CYCLE: 117 TIME: 35.922 TIME LEFT: 22.78H GRAD.: 523.117 HEAT: 191.7819 CYCLE: 118 TIME: 37.455 TIME LEFT: 22.77H GRAD.: 506.121 HEAT: 191.7519 CYCLE: 119 TIME: 31.359 TIME LEFT: 22.76H GRAD.: 317.228 HEAT: 191.3810 CYCLE: 120 TIME: 35.976 TIME LEFT: 22.75H GRAD.: 315.602 HEAT: 191.3497 CYCLE: 121 TIME: 36.159 TIME LEFT: 22.74H GRAD.: 316.693 HEAT: 191.3269 CYCLE: 122 TIME: 35.860 TIME LEFT: 22.73H GRAD.: 337.900 HEAT: 191.3236 CYCLE: 123 TIME: 34.510 TIME LEFT: 22.72H GRAD.: 336.001 HEAT: 191.2781 CYCLE: 124 TIME: 36.120 TIME LEFT: 22.71H GRAD.: 346.516 HEAT: 191.2295 CYCLE: 125 TIME: 45.079 TIME LEFT: 22.70H GRAD.: 352.679 HEAT: 191.2256 CYCLE: 126 TIME: 45.339 TIME LEFT: 22.69H GRAD.: 356.177 HEAT: 191.2242 CYCLE: 127 TIME: 50.754 TIME LEFT: 22.67H GRAD.: 354.753 HEAT: 191.2239 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 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 Thu Jul 17 19:40:14 1997 FINAL HEAT OF FORMATION = 191.22323 KCAL = 800.07798 KJ TOTAL ENERGY = -7550.95078 EV ELECTRONIC ENERGY = -92631.12332 EV POINT GROUP: C1 CORE-CORE REPULSION = 85080.17254 EV GRADIENT NORM = 355.91704 IONIZATION POTENTIAL = 7.97016 NO. OF FILLED LEVELS = 124 MOLECULAR WEIGHT = 704.733 SCF CALCULATIONS = 383 COMPUTATION TIME = 1 HOURS 20 MINUTES AND 43.419 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.472352 16.752135 KCAL/ANGSTROM 2 3 C BOND 1.400853 121.716755 KCAL/ANGSTROM 3 3 C ANGLE 120.414423 57.825799 KCAL/RADIAN 4 4 C BOND 1.493097 2.042904 KCAL/ANGSTROM 5 4 C ANGLE 118.991012 16.985542 KCAL/RADIAN 6 4 C DIHEDRAL -6.987096 -19.164919 KCAL/RADIAN 7 5 C BOND 1.462907 -45.362978 KCAL/ANGSTROM 8 5 C ANGLE 121.041778 90.036495 KCAL/RADIAN 9 5 C DIHEDRAL 1.020935 -63.586164 KCAL/RADIAN 10 6 C BOND 1.411911 -3.003336 KCAL/ANGSTROM 11 6 C ANGLE 120.266003 -83.254187 KCAL/RADIAN 12 6 C DIHEDRAL -4.340581 -7.662961 KCAL/RADIAN 13 7 C BOND 1.490942 -2.780878 KCAL/ANGSTROM 14 7 C ANGLE 119.318223 -0.601032 KCAL/RADIAN 15 7 C DIHEDRAL 162.305920 7.422411 KCAL/RADIAN 16 8 C BOND 1.403369 14.166159 KCAL/ANGSTROM 17 8 C ANGLE 119.178513 -9.628467 KCAL/RADIAN 18 8 C DIHEDRAL 8.196619 -16.848316 KCAL/RADIAN 19 9 C BOND 1.460202 3.763875 KCAL/ANGSTROM 20 9 C ANGLE 119.196625 -17.161565 KCAL/RADIAN 21 9 C DIHEDRAL -3.125975 -4.576091 KCAL/RADIAN 22 10 C BOND 1.419990 17.777023 KCAL/ANGSTROM 23 10 C ANGLE 119.148366 51.393023 KCAL/RADIAN 24 10 C DIHEDRAL 165.363629 -18.352586 KCAL/RADIAN 25 11 C BOND 1.403942 -5.089607 KCAL/ANGSTROM 26 11 C ANGLE 119.485338 55.273221 KCAL/RADIAN 27 11 C DIHEDRAL 9.218092 -18.287621 KCAL/RADIAN 28 12 C BOND 1.434006 -16.584784 KCAL/ANGSTROM 29 12 C ANGLE 119.685823 18.546193 KCAL/RADIAN 30 12 C DIHEDRAL 0.543895 -7.932839 KCAL/RADIAN 31 13 C BOND 1.410840 -13.366850 KCAL/ANGSTROM 32 13 C ANGLE 119.325750 -117.463523 KCAL/RADIAN 33 13 C DIHEDRAL 182.771937 14.660629 KCAL/RADIAN 34 14 C BOND 1.414993 17.076887 KCAL/ANGSTROM 35 14 C ANGLE 120.651242 -66.064006 KCAL/RADIAN 36 14 C DIHEDRAL 11.533412 -13.908367 KCAL/RADIAN 37 15 C BOND 1.446019 15.043109 KCAL/ANGSTROM 38 15 C ANGLE 120.156391 -24.410807 KCAL/RADIAN 39 15 C DIHEDRAL 3.966752 -7.576090 KCAL/RADIAN 40 16 C BOND 1.497900 4.455989 KCAL/ANGSTROM 41 16 C ANGLE 118.155802 105.137234 KCAL/RADIAN 42 16 C DIHEDRAL 202.455380 2.698120 KCAL/RADIAN 43 17 C BOND 1.398395 -15.033966 KCAL/ANGSTROM 44 17 C ANGLE 118.852211 63.325354 KCAL/RADIAN 45 17 C DIHEDRAL -12.194376 -1.731594 KCAL/RADIAN 46 18 C BOND 1.459175 -6.542704 KCAL/ANGSTROM 47 18 C ANGLE 119.715130 10.373165 KCAL/RADIAN 48 18 C DIHEDRAL -1.877128 -9.838403 KCAL/RADIAN 49 19 C BOND 1.419376 -1.228731 KCAL/ANGSTROM 50 19 C ANGLE 119.685095 -81.621339 KCAL/RADIAN 51 19 C DIHEDRAL 194.183685 -2.534532 KCAL/RADIAN 52 20 C BOND 1.402532 14.445188 KCAL/ANGSTROM 53 20 C ANGLE 119.468886 -35.345839 KCAL/RADIAN 54 20 C DIHEDRAL -3.531049 20.634187 KCAL/RADIAN 55 21 C BOND 1.428453 9.904973 KCAL/ANGSTROM 56 21 C ANGLE 120.697301 -6.373210 KCAL/RADIAN 57 21 C DIHEDRAL 0.558840 5.703398 KCAL/RADIAN 58 22 C BOND 1.413842 7.012697 KCAL/ANGSTROM 59 22 C ANGLE 120.616216 110.939697 KCAL/RADIAN 60 22 C DIHEDRAL 170.763437 52.605734 KCAL/RADIAN 61 23 C BOND 1.420809 -11.845031 KCAL/ANGSTROM 62 23 C ANGLE 119.895556 87.123681 KCAL/RADIAN 63 23 C DIHEDRAL -5.092339 46.412878 KCAL/RADIAN 64 24 C BOND 1.443427 -9.037439 KCAL/ANGSTROM 65 24 C ANGLE 119.853774 6.068629 KCAL/RADIAN 66 24 C DIHEDRAL -10.704159 3.424865 KCAL/RADIAN 67 25 C BOND 1.413160 6.155586 KCAL/ANGSTROM 68 25 C ANGLE 118.962086 11.466766 KCAL/RADIAN 69 25 C DIHEDRAL 176.295350 5.674484 KCAL/RADIAN 70 26 C BOND 1.403421 -6.353467 KCAL/ANGSTROM 71 26 C ANGLE 120.717698 6.209987 KCAL/RADIAN 72 26 C DIHEDRAL -3.550989 2.996650 KCAL/RADIAN 73 27 C BOND 1.404145 -7.007171 KCAL/ANGSTROM 74 27 C ANGLE 119.328420 -14.326621 KCAL/RADIAN 75 27 C DIHEDRAL 3.689137 1.807443 KCAL/RADIAN 76 28 C BOND 1.403005 4.112940 KCAL/ANGSTROM 77 28 C ANGLE 118.880604 7.208092 KCAL/RADIAN 78 28 C DIHEDRAL 182.363031 1.059919 KCAL/RADIAN 79 29 C BOND 1.442910 -0.124021 KCAL/ANGSTROM 80 29 C ANGLE 118.556239 5.370896 KCAL/RADIAN 81 29 C DIHEDRAL -2.020456 0.568797 KCAL/RADIAN 82 30 C BOND 1.355991 -1.274722 KCAL/ANGSTROM 83 30 C ANGLE 122.100659 1.670772 KCAL/RADIAN 84 30 C DIHEDRAL 0.505071 0.528829 KCAL/RADIAN 85 31 C BOND 1.415529 -7.494563 KCAL/ANGSTROM 86 31 C ANGLE 119.385479 -5.110921 KCAL/RADIAN 87 31 C DIHEDRAL -1.497144 6.041135 KCAL/RADIAN 88 32 C BOND 1.391233 5.403511 KCAL/ANGSTROM 89 32 C ANGLE 119.184443 -2.982956 KCAL/RADIAN 90 32 C DIHEDRAL 0.802960 0.366952 KCAL/RADIAN 91 33 C BOND 1.422148 -4.088907 KCAL/ANGSTROM 92 33 C ANGLE 120.913885 -11.536532 KCAL/RADIAN 93 33 C DIHEDRAL 177.320494 -0.591391 KCAL/RADIAN 94 34 C BOND 1.451062 1.992944 KCAL/ANGSTROM 95 34 C ANGLE 116.755751 -2.008881 KCAL/RADIAN 96 34 C DIHEDRAL 2.462166 -2.871878 KCAL/RADIAN 97 35 C BOND 1.353361 0.369368 KCAL/ANGSTROM 98 35 C ANGLE 122.118415 -0.524171 KCAL/RADIAN 99 35 C DIHEDRAL 1.240451 -0.730319 KCAL/RADIAN 100 36 C BOND 1.406801 13.125943 KCAL/ANGSTROM 101 36 C ANGLE 118.860593 21.221348 KCAL/RADIAN 102 36 C DIHEDRAL 0.184324 2.118466 KCAL/RADIAN 103 37 C BOND 1.416615 -2.796769 KCAL/ANGSTROM 104 37 C ANGLE 119.531174 11.700559 KCAL/RADIAN 105 37 C DIHEDRAL 3.534579 0.964395 KCAL/RADIAN 106 38 C BOND 1.413479 4.883936 KCAL/ANGSTROM 107 38 C ANGLE 119.872891 24.183608 KCAL/RADIAN 108 38 C DIHEDRAL 174.576191 -1.081058 KCAL/RADIAN 109 39 C BOND 1.441351 -3.025155 KCAL/ANGSTROM 110 39 C ANGLE 118.288851 9.052265 KCAL/RADIAN 111 39 C DIHEDRAL 0.363323 -4.562814 KCAL/RADIAN 112 40 C BOND 1.357773 -0.687238 KCAL/ANGSTROM 113 40 C ANGLE 121.362420 0.351655 KCAL/RADIAN 114 40 C DIHEDRAL 0.753328 -2.125622 KCAL/RADIAN 115 41 C BOND 1.411888 -4.638158 KCAL/ANGSTROM 116 41 C ANGLE 119.171840 -21.536401 KCAL/RADIAN 117 41 C DIHEDRAL -1.571045 -0.372884 KCAL/RADIAN 118 42 C BOND 1.402096 4.916709 KCAL/ANGSTROM 119 42 C ANGLE 119.309363 -11.191326 KCAL/RADIAN 120 42 C DIHEDRAL 0.984898 0.829240 KCAL/RADIAN 121 43 C BOND 1.396647 -3.716678 KCAL/ANGSTROM 122 43 C ANGLE 119.163943 -14.289009 KCAL/RADIAN 123 43 C DIHEDRAL 184.596960 2.591709 KCAL/RADIAN 124 44 C BOND 1.444727 4.495821 KCAL/ANGSTROM 125 44 C ANGLE 118.997727 -3.506926 KCAL/RADIAN 126 44 C DIHEDRAL 1.409862 -1.847407 KCAL/RADIAN 127 45 C BOND 1.354312 -0.801892 KCAL/ANGSTROM 128 45 C ANGLE 121.787714 -0.116429 KCAL/RADIAN 129 45 C DIHEDRAL -0.492947 -0.953135 KCAL/RADIAN 130 46 C BOND 1.429073 1.154582 KCAL/ANGSTROM 131 46 C ANGLE 118.648650 12.241071 KCAL/RADIAN 132 46 C DIHEDRAL 7.356140 1.030256 KCAL/RADIAN 133 47 C BOND 1.379638 -8.017988 KCAL/ANGSTROM 134 47 C ANGLE 119.785171 4.471265 KCAL/RADIAN 135 47 C DIHEDRAL 0.937224 5.643995 KCAL/RADIAN 136 48 C BOND 1.424897 4.761683 KCAL/ANGSTROM 137 48 C ANGLE 120.220526 14.540217 KCAL/RADIAN 138 48 C DIHEDRAL 172.641635 -3.135885 KCAL/RADIAN 139 49 C BOND 1.447752 -1.565078 KCAL/ANGSTROM 140 49 C ANGLE 118.077992 4.073155 KCAL/RADIAN 141 49 C DIHEDRAL 5.974693 1.070773 KCAL/RADIAN 142 50 C BOND 1.351134 0.804144 KCAL/ANGSTROM 143 50 C ANGLE 121.521472 1.063918 KCAL/RADIAN 144 50 C DIHEDRAL -5.245666 1.378307 KCAL/RADIAN 145 51 C BOND 1.400634 8.259828 KCAL/ANGSTROM 146 51 C ANGLE 119.210028 -58.000731 KCAL/RADIAN 147 51 C DIHEDRAL -0.826463 -9.110217 KCAL/RADIAN 148 52 C BOND 1.414008 3.463059 KCAL/ANGSTROM 149 52 C ANGLE 119.899898 -14.183488 KCAL/RADIAN 150 52 C DIHEDRAL -0.029189 -1.023228 KCAL/RADIAN 151 53 C BOND 1.444147 4.016822 KCAL/ANGSTROM 152 53 C ANGLE 118.033451 21.066524 KCAL/RADIAN 153 53 C DIHEDRAL 178.986135 7.019577 KCAL/RADIAN 154 54 C BOND 1.357513 -4.554093 KCAL/ANGSTROM 155 54 C ANGLE 120.825567 5.278804 KCAL/RADIAN 156 54 C DIHEDRAL -7.296253 -0.065446 KCAL/RADIAN 157 55 H BOND 1.095591 -0.038138 KCAL/ANGSTROM 158 55 H ANGLE 120.431733 0.217950 KCAL/RADIAN 159 55 H DIHEDRAL 180.035978 -0.010697 KCAL/RADIAN 160 56 H BOND 1.096132 -0.059387 KCAL/ANGSTROM 161 56 H ANGLE 117.758272 0.242224 KCAL/RADIAN 162 56 H DIHEDRAL 180.044686 0.097795 KCAL/RADIAN 163 57 H BOND 1.096617 0.026984 KCAL/ANGSTROM 164 57 H ANGLE 120.385565 0.131639 KCAL/RADIAN 165 57 H DIHEDRAL 179.899759 -0.075475 KCAL/RADIAN 166 58 H BOND 1.096990 -0.113100 KCAL/ANGSTROM 167 58 H ANGLE 118.615494 -0.573011 KCAL/RADIAN 168 58 H DIHEDRAL 180.418280 0.092166 KCAL/RADIAN 169 59 H BOND 1.096336 0.024810 KCAL/ANGSTROM 170 59 H ANGLE 117.276835 -0.185888 KCAL/RADIAN 171 59 H DIHEDRAL 179.312726 -0.156197 KCAL/RADIAN 172 60 H BOND 1.096407 0.098474 KCAL/ANGSTROM 173 60 H ANGLE 120.411999 -0.362785 KCAL/RADIAN 174 60 H DIHEDRAL 181.009699 0.227210 KCAL/RADIAN 175 61 H BOND 1.097575 0.693869 KCAL/ANGSTROM 176 61 H ANGLE 120.030505 0.906560 KCAL/RADIAN 177 61 H DIHEDRAL 179.753350 0.364240 KCAL/RADIAN 178 62 H BOND 1.096701 0.294316 KCAL/ANGSTROM 179 62 H ANGLE 117.739170 0.393149 KCAL/RADIAN 180 62 H DIHEDRAL 179.242885 -0.305038 KCAL/RADIAN 181 63 H BOND 1.095982 -0.159266 KCAL/ANGSTROM 182 63 H ANGLE 120.927620 0.554155 KCAL/RADIAN 183 63 H DIHEDRAL 180.477112 0.199278 KCAL/RADIAN 184 64 H BOND 1.097093 -0.306913 KCAL/ANGSTROM 185 64 H ANGLE 119.297557 -0.584653 KCAL/RADIAN 186 64 H DIHEDRAL 181.689861 0.049066 KCAL/RADIAN 187 65 H BOND 1.096130 -0.053031 KCAL/ANGSTROM 188 65 H ANGLE 117.917439 -0.132411 KCAL/RADIAN 189 65 H DIHEDRAL 180.837876 -0.301238 KCAL/RADIAN 190 66 H BOND 1.096431 0.059540 KCAL/ANGSTROM 191 66 H ANGLE 120.553568 -0.191329 KCAL/RADIAN 192 66 H DIHEDRAL 180.124210 0.546287 KCAL/RADIAN 193 67 H BOND 1.097686 0.348316 KCAL/ANGSTROM 194 67 H ANGLE 118.809272 0.614474 KCAL/RADIAN 195 67 H DIHEDRAL 175.751206 -0.040225 KCAL/RADIAN 196 68 H BOND 1.096135 -0.027687 KCAL/ANGSTROM 197 68 H ANGLE 117.883529 0.752459 KCAL/RADIAN 198 68 H DIHEDRAL 178.875181 0.101246 KCAL/RADIAN 199 69 H BOND 1.096009 -0.205155 KCAL/ANGSTROM 200 69 H ANGLE 121.142020 0.621561 KCAL/RADIAN 201 69 H DIHEDRAL 179.065137 -0.458493 KCAL/RADIAN 202 70 H BOND 1.097144 -0.309682 KCAL/ANGSTROM 203 70 H ANGLE 119.769786 -0.583594 KCAL/RADIAN 204 70 H DIHEDRAL 179.652270 -0.137392 KCAL/RADIAN 205 71 H BOND 1.095831 0.077663 KCAL/ANGSTROM 206 71 H ANGLE 118.150207 0.015333 KCAL/RADIAN 207 71 H DIHEDRAL 182.516596 0.175177 KCAL/RADIAN 208 72 H BOND 1.096632 0.251278 KCAL/ANGSTROM 209 72 H ANGLE 120.214804 -0.418197 KCAL/RADIAN 210 72 H DIHEDRAL 178.654129 -0.221822 KCAL/RADIAN 211 73 F BOND 1.437259 0.391957 KCAL/ANGSTROM 212 73 F ANGLE 99.565579 -0.141642 KCAL/RADIAN 213 73 F DIHEDRAL 97.191660 -1.531792 KCAL/RADIAN 214 74 F BOND 2.219674 12.982492 KCAL/ANGSTROM 215 74 F ANGLE 41.051072 16.838198 KCAL/RADIAN 216 74 F DIHEDRAL 103.457984 -0.420901 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 1.47235 * 1 3 C 1.40085 * 120.41442 * 2 1 4 C 1.49310 * 118.99101 * -6.98710 * 3 2 1 5 C 1.46291 * 121.04178 * 1.02094 * 4 3 2 6 C 1.41191 * 120.26600 * -4.34058 * 5 4 3 7 C 1.49094 * 119.31822 * 162.30592 * 1 2 3 8 C 1.40337 * 119.17851 * 8.19662 * 7 1 2 9 C 1.46020 * 119.19662 * -3.12597 * 8 7 1 10 C 1.41999 * 119.14837 * 165.36363 * 2 3 4 11 C 1.40394 * 119.48534 * 9.21809 * 10 2 3 12 C 1.43401 * 119.68582 * 0.54389 * 11 10 2 13 C 1.41084 * 119.32575 * -177.22806 * 3 4 5 14 C 1.41499 * 120.65124 * 11.53341 * 13 3 4 15 C 1.44602 * 120.15639 * 3.96675 * 14 13 3 16 C 1.49790 * 118.15580 * -157.54462 * 4 5 6 17 C 1.39840 * 118.85221 * -12.19438 * 16 4 5 18 C 1.45918 * 119.71513 * -1.87713 * 17 16 4 19 C 1.41938 * 119.68510 * -165.81632 * 5 6 1 20 C 1.40253 * 119.46889 * -3.53105 * 19 5 6 21 C 1.42845 * 120.69730 * 0.55884 * 20 19 5 22 C 1.41384 * 120.61622 * 170.76344 * 6 1 2 23 C 1.42081 * 119.89556 * -5.09234 * 22 6 1 24 C 1.44343 * 119.85377 * -10.70416 * 23 22 6 25 C 1.41316 * 118.96209 * 176.29535 * 8 7 1 26 C 1.40342 * 120.71770 * -3.55099 * 25 8 7 27 C 1.40414 * 119.32842 * 3.68914 * 26 25 8 28 C 1.40300 * 118.88060 * -177.63697 * 9 8 7 29 C 1.44291 * 118.55624 * -2.02046 * 28 9 8 30 C 1.35599 * 122.10066 * 0.50507 * 29 28 9 31 C 1.41553 * 119.38548 * -1.49714 * 11 10 9 32 C 1.39123 * 119.18444 * 0.80296 * 31 11 10 33 C 1.42215 * 120.91389 * 177.32049 * 12 11 10 34 C 1.45106 * 116.75575 * 2.46217 * 33 12 11 35 C 1.35336 * 122.11842 * 1.24045 * 34 33 12 36 C 1.40680 * 118.86059 * 0.18432 * 14 13 12 37 C 1.41662 * 119.53117 * 3.53458 * 36 14 13 38 C 1.41348 * 119.87289 * 174.57619 * 15 14 13 39 C 1.44135 * 118.28885 * 0.36332 * 38 15 14 40 C 1.35777 * 121.36242 * 0.75333 * 39 38 15 41 C 1.41189 * 119.17184 * -1.57105 * 17 16 15 42 C 1.40210 * 119.30936 * 0.98490 * 41 17 16 43 C 1.39665 * 119.16394 * -175.40304 * 18 17 16 44 C 1.44473 * 118.99773 * 1.40986 * 43 18 17 45 C 1.35431 * 121.78771 * -0.49295 * 44 43 18 46 C 1.42907 * 118.64865 * 7.35614 * 20 19 18 47 C 1.37964 * 119.78517 * 0.93722 * 46 20 19 48 C 1.42490 * 120.22053 * 172.64163 * 21 20 19 49 C 1.44775 * 118.07799 * 5.97469 * 48 21 20 50 C 1.35113 * 121.52147 * -5.24567 * 49 48 21 51 C 1.40063 * 119.21003 * -0.82646 * 23 22 21 52 C 1.41401 * 119.89990 * -0.02919 * 51 23 22 53 C 1.44415 * 118.03345 * 178.98614 * 51 23 22 54 C 1.35751 * 120.82557 * -7.29625 * 53 51 23 55 H 1.09559 * 120.43173 * -179.96402 * 26 27 25 56 H 1.09613 * 117.75827 * -179.95531 * 30 25 29 57 H 1.09662 * 120.38557 * 179.89976 * 29 30 28 58 H 1.09699 * 118.61549 * -179.58172 * 32 28 31 59 H 1.09634 * 117.27684 * 179.31273 * 35 31 34 60 H 1.09641 * 120.41200 * -178.99030 * 34 35 33 61 H 1.09757 * 120.03051 * 179.75335 * 37 33 36 62 H 1.09670 * 117.73917 * 179.24289 * 40 36 39 63 H 1.09598 * 120.92762 * -179.52289 * 39 40 38 64 H 1.09709 * 119.29756 * -178.31014 * 42 38 41 65 H 1.09613 * 117.91744 * -179.16212 * 45 41 44 66 H 1.09643 * 120.55357 * -179.87579 * 44 45 43 67 H 1.09769 * 118.80927 * 175.75121 * 47 43 46 68 H 1.09613 * 117.88353 * 178.87518 * 50 46 49 69 H 1.09601 * 121.14202 * 179.06514 * 49 50 48 70 H 1.09714 * 119.76979 * 179.65227 * 52 48 51 71 H 1.09583 * 118.15021 * -177.48340 * 53 51 54 72 H 1.09663 * 120.21480 * 178.65413 * 54 53 27 73 F 1.43726 * 99.56558 * 97.19166 * 1 2 10 74 F 2.21967 * 41.05107 * 103.45798 * 5 4 16 MOLECULAR POINT GROUP : C1 EIGENVALUES -44.87979 -42.79962 -42.72049 -40.13331 -40.01645 -39.08710 -37.38734 -36.80120 -35.58389 -35.50244 -34.17096 -34.16350 -31.89826 -31.59141 -31.45866 -31.10840 -31.00040 -29.13683 -28.43763 -28.27492 -28.07041 -27.86902 -27.69949 -26.37099 -26.20345 -25.44890 -25.42847 -24.19048 -23.56494 -23.29213 -22.94924 -22.91771 -22.73170 -22.58197 -22.18254 -21.64444 -20.91252 -20.76219 -20.74878 -20.65248 -20.53492 -19.79289 -19.51561 -19.43205 -19.37846 -19.31132 -18.35462 -18.11811 -18.05307 -17.95845 -17.84670 -17.83627 -17.72397 -17.71738 -17.65279 -17.05963 -17.02843 -16.74587 -16.57670 -16.51718 -16.33990 -16.27791 -16.22363 -16.13325 -16.10194 -15.80557 -15.68270 -15.62080 -15.50989 -15.48411 -15.45646 -15.35043 -15.25019 -15.10562 -15.08588 -14.96450 -14.92651 -14.86469 -14.81859 -14.55122 -14.52224 -14.49097 -14.40249 -14.19090 -14.13454 -14.06326 -13.95749 -13.92428 -13.87995 -13.64297 -13.53401 -13.51729 -13.49392 -13.41724 -13.36735 -13.30459 -12.90311 -12.85153 -12.78291 -12.71787 -12.51303 -12.44946 -12.41913 -12.34692 -12.24466 -11.94737 -11.79275 -11.72365 -11.66999 -11.49422 -11.05383 -10.88275 -10.45382 -10.42459 -10.08270 -10.00148 -9.90168 -9.84549 -9.31741 -8.92714 -8.88136 -8.31207 -8.22360 -7.97016 -1.78156 -1.70111 -1.44457 -0.88869 -0.79762 -0.52967 -0.09125 -0.07112 -0.05911 0.07627 0.41800 0.42652 0.74982 0.89283 1.14801 1.32267 1.38988 1.59706 1.76922 2.08617 2.11742 2.13341 2.15095 2.44435 2.48071 2.52012 2.53603 2.56967 2.59203 2.63909 2.70060 2.71416 2.73442 2.73602 2.75371 2.77574 2.79318 2.83300 2.87566 2.89796 2.93252 2.96561 3.05010 3.07424 3.10170 3.13912 3.14561 3.16036 3.17024 3.24917 3.28904 3.31709 3.33522 3.38497 3.41813 3.43186 3.44646 3.51825 3.60282 3.61622 3.63108 3.63639 3.65717 3.70605 3.74450 3.78888 3.82686 3.96909 4.08839 4.20150 4.21095 4.25368 4.26476 4.27037 4.29014 4.34025 4.35290 4.39721 4.44268 4.49991 4.58480 4.61584 4.64839 4.67593 4.71213 4.72450 4.75847 4.78392 4.86946 4.94114 4.94984 5.02049 5.03858 5.04344 5.13537 5.14666 5.23464 5.32739 5.40168 5.45982 5.47248 5.48367 5.52664 5.59565 5.64881 5.70903 5.74375 5.82250 5.96539 5.97215 6.03128 6.03856 6.20410 6.24809 6.27785 6.29661 6.36758 6.41541 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.262918 3.7371 2 C -0.059702 4.0597 3 C -0.042882 4.0429 4 C 0.260188 3.7398 5 C -0.055838 4.0558 6 C -0.053746 4.0537 7 C -0.091401 4.0914 8 C 0.017247 3.9828 9 C -0.005437 4.0054 10 C 0.005076 3.9949 11 C -0.000395 4.0004 12 C 0.001495 3.9985 13 C 0.000478 3.9995 14 C -0.000187 4.0002 15 C 0.018265 3.9817 16 C -0.083144 4.0831 17 C 0.015731 3.9843 18 C -0.003992 4.0040 19 C 0.008186 3.9918 20 C 0.001227 3.9988 21 C 0.003350 3.9966 22 C 0.003067 3.9969 23 C -0.004916 4.0049 24 C 0.019416 3.9806 25 C -0.035071 4.0351 26 C -0.051109 4.0511 27 C -0.036482 4.0365 28 C -0.028910 4.0289 29 C -0.085920 4.0859 30 C -0.083539 4.0835 31 C -0.027826 4.0278 32 C -0.065176 4.0652 33 C -0.030819 4.0308 34 C -0.081886 4.0819 35 C -0.082515 4.0825 36 C -0.025040 4.0250 37 C -0.060499 4.0605 38 C -0.035765 4.0358 39 C -0.081109 4.0811 40 C -0.084440 4.0844 41 C -0.033633 4.0336 42 C -0.056899 4.0569 43 C -0.029084 4.0291 44 C -0.083666 4.0837 45 C -0.082264 4.0823 46 C -0.032327 4.0323 47 C -0.064817 4.0648 48 C -0.029244 4.0292 49 C -0.085363 4.0854 50 C -0.081662 4.0817 51 C -0.024406 4.0244 52 C -0.065964 4.0660 53 C -0.085119 4.0851 54 C -0.083053 4.0831 55 H 0.112411 0.8876 56 H 0.104733 0.8953 57 H 0.105225 0.8948 58 H 0.107943 0.8921 59 H 0.104789 0.8952 60 H 0.104297 0.8957 61 H 0.108339 0.8917 62 H 0.104729 0.8953 63 H 0.106275 0.8937 64 H 0.108120 0.8919 65 H 0.106344 0.8937 66 H 0.105446 0.8946 67 H 0.108146 0.8919 68 H 0.105418 0.8946 69 H 0.106054 0.8939 70 H 0.108701 0.8913 71 H 0.107356 0.8926 72 H 0.103546 0.8965 73 F -0.190591 7.1906 74 F -0.208679 7.2087 DIPOLE X Y Z TOTAL POINT-CHG. -0.131 -0.158 0.403 0.452 HYBRID -0.021 -0.011 -0.091 0.094 SUM -0.152 -0.169 0.312 0.387 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4724 0.0000 0.0000 3 C 2.1815 1.2081 0.0000 4 C 1.4300 2.4884 -0.1589 5 C -0.0269 2.4965 -0.2909 6 C -0.7419 1.2811 -0.3618 7 C -0.7301 -1.2385 -0.3951 8 C -0.0076 -2.4257 -0.5905 9 C 1.4473 -2.4022 -0.4693 10 C 2.1822 -1.2187 -0.1651 11 C 3.5857 -1.2112 -0.1296 12 C 4.2841 0.0228 0.0842 13 C 3.5799 1.2459 0.1833 14 C 4.2385 2.4674 0.4596 15 C 3.4728 3.6804 0.6421 16 C 2.0946 3.7024 0.4140 17 C 1.3480 4.8762 0.5570 18 C -0.0410 4.9088 0.1112 19 C -0.7308 3.7287 -0.3194 20 C -2.1226 3.7245 -0.4927 21 C -2.8368 2.4948 -0.6283 22 C -2.1414 1.2707 -0.5618 23 C -2.8519 0.0406 -0.5324 24 C -2.1273 -1.2078 -0.5311 25 C -0.7120 -3.6143 -0.8873 26 C -2.1151 -3.6287 -0.9133 27 C -2.8189 -2.4296 -0.7175 28 C 2.1669 -3.5813 -0.7151 29 C 1.4341 -4.7824 -1.0353 30 C 0.0806 -4.8012 -1.1146 31 C 4.2930 -2.4134 -0.3706 32 C 3.5808 -3.5743 -0.6544 33 C 5.7026 0.0522 0.1813 34 C 6.3961 -1.2093 -0.0011 35 C 5.7376 -2.3592 -0.2763 36 C 5.6341 2.4615 0.6363 37 C 6.3552 1.2549 0.4604 38 C 4.1249 4.8728 1.0305 39 C 5.5525 4.8381 1.2261 40 C 6.2651 3.6991 1.0302 41 C 1.9977 6.0586 0.9734 42 C 3.3789 6.0346 1.2137 43 C -0.7465 6.1127 0.1698 44 C -0.0699 7.2987 0.6420 45 C 1.2250 7.2715 1.0377 46 C -2.8301 4.9616 -0.3867 47 C -2.1370 6.1283 -0.1379 48 C -4.2616 2.4912 -0.6467 49 C -4.9461 3.7668 -0.6577 50 C -4.2710 4.9318 -0.5456 51 C -4.2522 0.0593 -0.5528 52 C -4.9400 1.2939 -0.6014 53 C -4.9482 -1.2060 -0.5446 54 C -4.2682 -2.3747 -0.6662 55 H -2.6541 -4.5669 -1.0852 56 H -0.4488 -5.7299 -1.3569 57 H 2.0130 -5.6964 -1.2143 58 H 4.1194 -4.5110 -0.8439 59 H 6.2865 -3.2963 -0.4261 60 H 7.4898 -1.2007 0.0757 61 H 7.4487 1.2781 0.5519 62 H 7.3513 3.6926 1.1819 63 H 6.0477 5.7668 1.5320 64 H 3.8872 6.9554 1.5258 65 H 1.7214 8.1774 1.4043 66 H -0.6416 8.2339 0.6693 67 H -2.6750 7.0845 -0.1066 68 H -4.8057 5.8887 -0.5539 69 H -6.0385 3.7510 -0.7455 70 H -6.0371 1.2892 -0.5969 71 H -6.0420 -1.1941 -0.4800 72 H -4.8105 -3.3270 -0.7076 73 F -0.2388 -0.0129 1.4172 74 F 1.7712 2.7224 -1.5725 ATOMIC ORBITAL ELECTRON POPULATIONS 1.14128 0.89548 0.90202 0.79830 1.17248 0.93352 0.93622 1.01749 1.17440 0.93761 0.92947 1.00141 1.14260 0.89682 0.90402 0.79637 1.17110 0.93511 0.93645 1.01317 1.18499 0.93701 0.92994 1.00180 1.17553 0.93941 0.94487 1.03159 1.15537 0.91649 0.92853 0.98236 1.15985 0.91804 0.93163 0.99591 1.14923 0.92659 0.92305 0.99605 1.15232 0.92309 0.93020 0.99478 1.15745 0.92996 0.92079 0.99030 1.14749 0.92087 0.93058 1.00058 1.15496 0.93050 0.91918 0.99555 1.15076 0.91970 0.92913 0.98214 1.17273 0.94065 0.94708 1.02269 1.15434 0.92399 0.92915 0.97679 1.16003 0.92950 0.93097 0.98350 1.15055 0.92826 0.91984 0.99316 1.15384 0.92218 0.92848 0.99427 1.15490 0.92847 0.92057 0.99271 1.14788 0.91899 0.92887 1.00119 1.15482 0.93043 0.91853 1.00113 1.15240 0.91884 0.92593 0.98341 1.16255 0.93561 0.93511 1.00181 1.17647 0.92942 0.96179 0.98342 1.16548 0.93572 0.93367 1.00161 1.16364 0.93471 0.93849 0.99207 1.17888 0.94817 0.96111 0.99775 1.17932 0.94540 0.96207 0.99674 1.16068 0.93573 0.93508 0.99633 1.17693 0.93136 0.96601 0.99088 1.16417 0.92981 0.93848 0.99836 1.17900 0.97998 0.92675 0.99616 1.17840 0.93094 0.97518 0.99800 1.16364 0.93132 0.93882 0.99126 1.17737 0.97839 0.91704 0.98770 1.16013 0.93921 0.93702 0.99941 1.17864 0.93076 0.97514 0.99657 1.17875 0.98153 0.92950 0.99465 1.16099 0.93778 0.93398 1.00088 1.17513 0.93168 0.96626 0.98383 1.16446 0.93751 0.93778 0.98933 1.17858 0.95393 0.96210 0.98906 1.17742 0.94911 0.95921 0.99652 1.16189 0.93574 0.93360 1.00109 1.17725 0.93286 0.96668 0.98802 1.15968 0.92855 0.94022 1.00080 1.17876 0.97986 0.92576 1.00098 1.17883 0.93102 0.97464 0.99717 1.16206 0.93034 0.93708 0.99492 1.17415 0.98067 0.91919 0.99195 1.17940 0.98000 0.92541 1.00031 1.18071 0.93120 0.97452 0.99662 0.88759 0.89527 0.89477 0.89206 0.89521 0.89570 0.89166 0.89527 0.89372 0.89188 0.89366 0.89455 0.89185 0.89458 0.89395 0.89130 0.89264 0.89645 1.82859 1.97282 1.98880 1.40038 1.84828 1.95747 1.97535 1.42758 TOTAL CPU TIME: 4843.55 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM