******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sat Jul 19 19:01:01 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 3.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=3.0 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 * 8 9 28 74 F 1.41815 * 60.00000 * 135.00000 * 18 17 41 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 -1.5879 0.8684 74 F 0.7091 4.0442 -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 : C2h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =124 CYCLE: 1 TIME: 44.755 TIME LEFT: 23.98H GRAD.: 6746.066 HEAT: 761.1203 CYCLE: 2 TIME: 31.831 TIME LEFT: 23.97H GRAD.: 2957.051 HEAT: 607.4522 CYCLE: 3 TIME: 44.885 TIME LEFT: 23.96H GRAD.: 2839.700 HEAT: 497.8338 CYCLE: 4 TIME: 43.075 TIME LEFT: 23.95H GRAD.: 3752.541 HEAT: 470.8462 CYCLE: 5 TIME: 42.954 TIME LEFT: 23.93H GRAD.: 2582.153 HEAT: 444.8641 CYCLE: 6 TIME: 42.764 TIME LEFT: 23.92H GRAD.: 2938.611 HEAT: 431.0704 CYCLE: 7 TIME: 44.079 TIME LEFT: 23.91H GRAD.: 2689.019 HEAT: 408.2339 CYCLE: 8 TIME: 42.440 TIME LEFT: 23.90H GRAD.: 2386.564 HEAT: 391.3319 CYCLE: 9 TIME: 45.619 TIME LEFT: 23.88H GRAD.: 1712.143 HEAT: 371.6695 CYCLE: 10 TIME: 44.548 TIME LEFT: 23.87H GRAD.: 1744.576 HEAT: 365.1777 CYCLE: 11 TIME: 30.756 TIME LEFT: 23.86H GRAD.: 1440.467 HEAT: 336.8516 CYCLE: 12 TIME: 46.664 TIME LEFT: 23.85H GRAD.: 1568.602 HEAT: 332.9528 CYCLE: 13 TIME: 38.844 TIME LEFT: 23.84H GRAD.: 1827.419 HEAT: 325.2239 CYCLE: 14 TIME: 49.104 TIME LEFT: 23.83H GRAD.: 1786.579 HEAT: 319.1028 CYCLE: 15 TIME: 31.512 TIME LEFT: 23.82H GRAD.: 651.330 HEAT: 294.2685 CYCLE: 16 TIME: 63.459 TIME LEFT: 23.80H GRAD.: 537.249 HEAT: 285.4269 CYCLE: 17 TIME: 28.638 TIME LEFT: 23.79H GRAD.: 906.972 HEAT: 275.0281 CYCLE: 18 TIME: 61.608 TIME LEFT: 23.77H GRAD.: 805.412 HEAT: 264.7126 CYCLE: 19 TIME: 28.291 TIME LEFT: 23.77H GRAD.: 736.765 HEAT: 262.9913 CYCLE: 20 TIME: 28.622 TIME LEFT: 23.76H GRAD.: 616.561 HEAT: 256.5338 CYCLE: 21 TIME: 32.643 TIME LEFT: 23.75H GRAD.: 614.788 HEAT: 252.4512 CYCLE: 22 TIME: 28.881 TIME LEFT: 23.74H GRAD.: 946.444 HEAT: 246.5277 CYCLE: 23 TIME: 58.159 TIME LEFT: 23.73H GRAD.: 1210.458 HEAT: 245.3825 CYCLE: 24 TIME: 42.642 TIME LEFT: 23.71H GRAD.: 1468.823 HEAT: 243.2608 CYCLE: 25 TIME: 50.909 TIME LEFT: 23.70H GRAD.: 1774.960 HEAT: 242.2007 CYCLE: 26 TIME: 48.908 TIME LEFT: 23.69H GRAD.: 1233.699 HEAT: 235.9612 ALL CONVERGERS ARE NOW FORCED ON SHIFT=10, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET CYCLE: 27 TIME: 305.354 TIME LEFT: 23.60H GRAD.: 806.861 HEAT: 228.5482 CYCLE: 28 TIME: 42.270 TIME LEFT: 23.59H GRAD.: 906.686 HEAT: 227.2623 CYCLE: 29 TIME: 40.083 TIME LEFT: 23.58H GRAD.: 942.552 HEAT: 226.3407 CYCLE: 30 TIME: 35.540 TIME LEFT: 23.57H GRAD.: 923.960 HEAT: 224.0602 CYCLE: 31 TIME: 37.174 TIME LEFT: 23.56H GRAD.: 1064.852 HEAT: 220.2912 CYCLE: 32 TIME: 37.016 TIME LEFT: 23.55H GRAD.: 1021.237 HEAT: 218.7807 CYCLE: 33 TIME: 40.666 TIME LEFT: 23.54H GRAD.: 1065.410 HEAT: 218.1817 CYCLE: 34 TIME: 35.648 TIME LEFT: 23.53H GRAD.: 1001.470 HEAT: 216.7827 CYCLE: 35 TIME: 37.133 TIME LEFT: 23.52H GRAD.: 1031.818 HEAT: 215.9028 CYCLE: 36 TIME: 36.114 TIME LEFT: 23.51H GRAD.: 913.447 HEAT: 214.8011 CYCLE: 37 TIME: 35.986 TIME LEFT: 23.50H GRAD.: 593.356 HEAT: 212.3245 CYCLE: 38 TIME: 38.315 TIME LEFT: 23.49H GRAD.: 666.486 HEAT: 211.8768 CYCLE: 39 TIME: 37.351 TIME LEFT: 23.48H GRAD.: 633.413 HEAT: 211.2043 CYCLE: 40 TIME: 35.625 TIME LEFT: 23.47H GRAD.: 742.252 HEAT: 210.7804 CYCLE: 41 TIME: 34.703 TIME LEFT: 23.46H GRAD.: 742.727 HEAT: 210.2135 CYCLE: 42 TIME: 37.115 TIME LEFT: 23.45H GRAD.: 795.745 HEAT: 209.8375 CYCLE: 43 TIME: 32.091 TIME LEFT: 23.44H GRAD.: 453.815 HEAT: 208.7939 CYCLE: 44 TIME: 48.682 TIME LEFT: 23.42H GRAD.: 279.797 HEAT: 207.9902 CYCLE: 45 TIME: 40.958 TIME LEFT: 23.41H GRAD.: 548.171 HEAT: 207.7585 CYCLE: 46 TIME: 38.429 TIME LEFT: 23.40H GRAD.: 689.490 HEAT: 207.5020 CYCLE: 47 TIME: 35.712 TIME LEFT: 23.39H GRAD.: 801.478 HEAT: 206.9196 CYCLE: 48 TIME: 40.707 TIME LEFT: 23.38H GRAD.: 798.417 HEAT: 206.7969 CYCLE: 49 TIME: 34.299 TIME LEFT: 23.37H GRAD.: 679.714 HEAT: 206.3256 CYCLE: 50 TIME: 35.504 TIME LEFT: 23.36H GRAD.: 625.362 HEAT: 206.0662 CYCLE: 51 TIME: 38.600 TIME LEFT: 23.35H GRAD.: 714.918 HEAT: 205.9860 CYCLE: 52 TIME: 35.755 TIME LEFT: 23.34H GRAD.: 719.586 HEAT: 205.7528 CYCLE: 53 TIME: 38.635 TIME LEFT: 23.33H GRAD.: 786.370 HEAT: 205.6415 CYCLE: 54 TIME: 34.152 TIME LEFT: 23.32H GRAD.: 665.824 HEAT: 205.1541 CYCLE: 55 TIME: 37.532 TIME LEFT: 23.31H GRAD.: 742.210 HEAT: 204.9818 CYCLE: 56 TIME: 34.452 TIME LEFT: 23.30H GRAD.: 707.399 HEAT: 204.5830 CYCLE: 57 TIME: 35.335 TIME LEFT: 23.29H GRAD.: 779.354 HEAT: 204.4919 CYCLE: 58 TIME: 34.375 TIME LEFT: 23.28H GRAD.: 752.640 HEAT: 203.9546 CYCLE: 59 TIME: 35.834 TIME LEFT: 23.27H GRAD.: 742.239 HEAT: 203.6771 CYCLE: 60 TIME: 34.325 TIME LEFT: 23.26H GRAD.: 737.932 HEAT: 203.4281 CYCLE: 61 TIME: 34.343 TIME LEFT: 23.25H GRAD.: 690.527 HEAT: 203.2549 CYCLE: 62 TIME: 35.916 TIME LEFT: 23.24H GRAD.: 693.280 HEAT: 203.1333 CYCLE: 63 TIME: 35.378 TIME LEFT: 23.23H GRAD.: 705.183 HEAT: 202.9278 CYCLE: 64 TIME: 34.431 TIME LEFT: 23.22H GRAD.: 466.684 HEAT: 202.2054 CYCLE: 65 TIME: 38.409 TIME LEFT: 23.21H GRAD.: 518.877 HEAT: 202.1520 CYCLE: 66 TIME: 35.885 TIME LEFT: 23.20H GRAD.: 539.894 HEAT: 202.0350 CYCLE: 67 TIME: 35.520 TIME LEFT: 23.19H GRAD.: 488.762 HEAT: 201.8037 CYCLE: 68 TIME: 35.434 TIME LEFT: 23.18H GRAD.: 466.708 HEAT: 201.7299 CYCLE: 69 TIME: 25.202 TIME LEFT: 23.17H GRAD.: 170.342 HEAT: 200.5962 CYCLE: 70 TIME: 48.075 TIME LEFT: 23.16H GRAD.: 197.418 HEAT: 199.8195 CYCLE: 71 TIME: 22.963 TIME LEFT: 23.15H GRAD.: 227.670 HEAT: 199.5476 CYCLE: 72 TIME: 24.055 TIME LEFT: 23.15H GRAD.: 290.184 HEAT: 199.3454 CYCLE: 73 TIME: 26.135 TIME LEFT: 23.14H GRAD.: 282.760 HEAT: 199.0890 CYCLE: 74 TIME: 27.081 TIME LEFT: 23.13H GRAD.: 293.537 HEAT: 198.6694 CYCLE: 75 TIME: 28.173 TIME LEFT: 23.13H GRAD.: 309.174 HEAT: 198.2180 CYCLE: 76 TIME: 27.278 TIME LEFT: 23.12H GRAD.: 237.220 HEAT: 197.7520 CYCLE: 77 TIME: 25.995 TIME LEFT: 23.11H GRAD.: 351.539 HEAT: 197.2518 CYCLE: 78 TIME: 29.427 TIME LEFT: 23.10H GRAD.: 285.820 HEAT: 197.0053 CYCLE: 79 TIME: 37.816 TIME LEFT: 23.09H GRAD.: 386.509 HEAT: 196.9151 CYCLE: 80 TIME: 42.646 TIME LEFT: 23.08H GRAD.: 471.659 HEAT: 196.7691 CYCLE: 81 TIME: 38.728 TIME LEFT: 23.07H GRAD.: 540.510 HEAT: 196.4018 CYCLE: 82 TIME: 37.817 TIME LEFT: 23.06H GRAD.: 533.877 HEAT: 196.2777 CYCLE: 83 TIME: 38.373 TIME LEFT: 23.05H GRAD.: 526.599 HEAT: 196.1022 CYCLE: 84 TIME: 35.600 TIME LEFT: 23.04H GRAD.: 535.851 HEAT: 195.8770 CYCLE: 85 TIME: 39.845 TIME LEFT: 23.03H GRAD.: 564.002 HEAT: 195.8433 CYCLE: 86 TIME: 33.956 TIME LEFT: 23.02H GRAD.: 502.777 HEAT: 195.6048 CYCLE: 87 TIME: 37.477 TIME LEFT: 23.01H GRAD.: 542.524 HEAT: 195.5765 CYCLE: 88 TIME: 26.100 TIME LEFT: 23.00H GRAD.: 110.034 HEAT: 194.4126 RESTART FILE WRITTEN, TIME LEFT: 22.99H GRAD.: 198.491 HEAT: 194.3389 CYCLE: 90 TIME: 48.464 TIME LEFT: 22.97H GRAD.: 186.724 HEAT: 193.9784 CYCLE: 91 TIME: 51.316 TIME LEFT: 22.96H GRAD.: 172.701 HEAT: 193.6245 CYCLE: 92 TIME: 51.301 TIME LEFT: 22.94H GRAD.: 154.713 HEAT: 193.3894 CYCLE: 93 TIME: 28.462 TIME LEFT: 22.94H GRAD.: 162.429 HEAT: 193.3459 CYCLE: 94 TIME: 27.428 TIME LEFT: 22.93H GRAD.: 253.831 HEAT: 193.2600 CYCLE: 95 TIME: 27.210 TIME LEFT: 22.92H GRAD.: 306.329 HEAT: 193.2040 CYCLE: 96 TIME: 40.510 TIME LEFT: 22.91H GRAD.: 321.555 HEAT: 193.1305 CYCLE: 97 TIME: 39.285 TIME LEFT: 22.90H GRAD.: 334.374 HEAT: 193.0505 CYCLE: 98 TIME: 35.025 TIME LEFT: 22.89H GRAD.: 363.922 HEAT: 192.8801 CYCLE: 99 TIME: 37.085 TIME LEFT: 22.88H GRAD.: 385.961 HEAT: 192.8450 CYCLE: 100 TIME: 34.791 TIME LEFT: 22.87H GRAD.: 394.108 HEAT: 192.8087 CYCLE: 101 TIME: 36.112 TIME LEFT: 22.86H GRAD.: 388.653 HEAT: 192.5351 CYCLE: 102 TIME: 37.821 TIME LEFT: 22.85H GRAD.: 397.862 HEAT: 192.5042 CYCLE: 103 TIME: 36.887 TIME LEFT: 22.84H GRAD.: 415.711 HEAT: 192.4685 CYCLE: 104 TIME: 38.484 TIME LEFT: 22.83H GRAD.: 396.693 HEAT: 192.3718 CYCLE: 105 TIME: 37.402 TIME LEFT: 22.82H GRAD.: 382.107 HEAT: 192.3013 CYCLE: 106 TIME: 37.005 TIME LEFT: 22.81H GRAD.: 400.947 HEAT: 192.2895 CYCLE: 107 TIME: 40.327 TIME LEFT: 22.80H GRAD.: 358.763 HEAT: 192.1864 CYCLE: 108 TIME: 42.499 TIME LEFT: 22.78H GRAD.: 361.466 HEAT: 192.1788 CYCLE: 109 TIME: 40.974 TIME LEFT: 22.77H GRAD.: 358.174 HEAT: 192.1028 CYCLE: 110 TIME: 35.828 TIME LEFT: 22.76H GRAD.: 371.587 HEAT: 192.0717 CYCLE: 111 TIME: 35.998 TIME LEFT: 22.75H GRAD.: 297.218 HEAT: 191.9001 CYCLE: 112 TIME: 37.895 TIME LEFT: 22.74H GRAD.: 328.005 HEAT: 191.8790 CYCLE: 113 TIME: 37.080 TIME LEFT: 22.73H GRAD.: 314.886 HEAT: 191.7682 CYCLE: 114 TIME: 38.647 TIME LEFT: 22.72H GRAD.: 326.097 HEAT: 191.7680 CYCLE: 115 TIME: 38.742 TIME LEFT: 22.71H GRAD.: 333.425 HEAT: 191.7164 CYCLE: 116 TIME: 36.687 TIME LEFT: 22.70H GRAD.: 331.676 HEAT: 191.7134 CYCLE: 117 TIME: 37.273 TIME LEFT: 22.69H GRAD.: 292.094 HEAT: 191.6041 CYCLE: 118 TIME: 53.698 TIME LEFT: 22.68H GRAD.: 169.385 HEAT: 191.2920 CYCLE: 119 TIME: 48.239 TIME LEFT: 22.66H GRAD.: 180.792 HEAT: 191.0015 CYCLE: 120 TIME: 55.438 TIME LEFT: 22.65H GRAD.: 156.973 HEAT: 190.8269 CYCLE: 121 TIME: 29.441 TIME LEFT: 22.64H GRAD.: 142.184 HEAT: 190.7555 CYCLE: 122 TIME: 29.636 TIME LEFT: 22.63H GRAD.: 132.260 HEAT: 190.6613 CYCLE: 123 TIME: 27.522 TIME LEFT: 22.62H GRAD.: 123.505 HEAT: 190.5268 CYCLE: 124 TIME: 27.696 TIME LEFT: 22.61H GRAD.: 131.201 HEAT: 190.4202 CYCLE: 125 TIME: 24.806 TIME LEFT: 22.61H GRAD.: 156.552 HEAT: 190.3154 CYCLE: 126 TIME: 27.437 TIME LEFT: 22.60H GRAD.: 191.089 HEAT: 190.2152 CYCLE: 127 TIME: 26.088 TIME LEFT: 22.59H GRAD.: 221.676 HEAT: 190.0312 CYCLE: 128 TIME: 24.853 TIME LEFT: 22.59H GRAD.: 244.399 HEAT: 189.9261 CYCLE: 129 TIME: 26.314 TIME LEFT: 22.58H GRAD.: 255.681 HEAT: 189.8370 CYCLE: 130 TIME: 42.483 TIME LEFT: 22.57H GRAD.: 306.404 HEAT: 189.7734 CYCLE: 131 TIME: 38.747 TIME LEFT: 22.56H GRAD.: 342.421 HEAT: 189.6629 CYCLE: 132 TIME: 35.529 TIME LEFT: 22.55H GRAD.: 362.746 HEAT: 189.6211 CYCLE: 133 TIME: 38.545 TIME LEFT: 22.54H GRAD.: 342.229 HEAT: 189.5757 CYCLE: 134 TIME: 34.450 TIME LEFT: 22.53H GRAD.: 326.539 HEAT: 189.5470 CYCLE: 135 TIME: 36.458 TIME LEFT: 22.52H GRAD.: 324.034 HEAT: 189.5291 CYCLE: 136 TIME: 34.018 TIME LEFT: 22.51H GRAD.: 189.582 HEAT: 189.3315 CYCLE: 137 TIME: 49.394 TIME LEFT: 22.49H GRAD.: 149.004 HEAT: 189.1804 CYCLE: 138 TIME: 50.505 TIME LEFT: 22.48H GRAD.: 120.886 HEAT: 188.9820 CYCLE: 139 TIME: 50.779 TIME LEFT: 22.46H GRAD.: 125.982 HEAT: 188.8476 CYCLE: 140 TIME: 29.898 TIME LEFT: 22.46H GRAD.: 109.469 HEAT: 188.7802 CYCLE: 141 TIME: 27.548 TIME LEFT: 22.45H GRAD.: 214.642 HEAT: 188.6596 CYCLE: 142 TIME: 27.155 TIME LEFT: 22.44H GRAD.: 267.508 HEAT: 188.5771 CYCLE: 143 TIME: 50.661 TIME LEFT: 22.43H GRAD.: 76.979 HEAT: 188.3438 CYCLE: 144 TIME: 51.952 TIME LEFT: 22.41H GRAD.: 171.691 HEAT: 188.2329 CYCLE: 145 TIME: 55.564 TIME LEFT: 22.40H GRAD.: 117.587 HEAT: 188.1400 CYCLE: 146 TIME: 55.378 TIME LEFT: 22.38H GRAD.: 126.339 HEAT: 188.0304 CYCLE: 147 TIME: 54.730 TIME LEFT: 22.37H GRAD.: 72.727 HEAT: 187.8939 CYCLE: 148 TIME: 51.311 TIME LEFT: 22.35H GRAD.: 116.239 HEAT: 187.8279 CYCLE: 149 TIME: 29.807 TIME LEFT: 22.34H GRAD.: 130.871 HEAT: 187.7866 CYCLE: 150 TIME: 35.876 TIME LEFT: 22.33H GRAD.: 118.845 HEAT: 187.7579 CYCLE: 151 TIME: 37.433 TIME LEFT: 22.32H GRAD.: 134.909 HEAT: 187.7027 CYCLE: 152 TIME: 33.625 TIME LEFT: 22.31H GRAD.: 136.529 HEAT: 187.6210 CYCLE: 153 TIME: 28.218 TIME LEFT: 22.31H GRAD.: 132.227 HEAT: 187.5896 CYCLE: 154 TIME: 31.071 TIME LEFT: 22.30H GRAD.: 140.964 HEAT: 187.4669 CYCLE: 155 TIME: 27.568 TIME LEFT: 22.29H GRAD.: 131.420 HEAT: 187.3789 CYCLE: 156 TIME: 29.693 TIME LEFT: 22.28H GRAD.: 147.756 HEAT: 187.3103 CYCLE: 157 TIME: 37.854 TIME LEFT: 22.27H GRAD.: 144.862 HEAT: 187.2480 CYCLE: 158 TIME: 29.794 TIME LEFT: 22.26H GRAD.: 138.613 HEAT: 187.1733 CYCLE: 159 TIME: 27.566 TIME LEFT: 22.26H GRAD.: 142.023 HEAT: 187.0658 CYCLE: 160 TIME: 26.129 TIME LEFT: 22.25H GRAD.: 137.000 HEAT: 186.9924 CYCLE: 161 TIME: 29.684 TIME LEFT: 22.24H GRAD.: 150.879 HEAT: 186.9276 CYCLE: 162 TIME: 26.172 TIME LEFT: 22.23H GRAD.: 133.520 HEAT: 186.8383 CYCLE: 163 TIME: 24.758 TIME LEFT: 22.23H GRAD.: 101.545 HEAT: 186.7188 CYCLE: 164 TIME: 26.006 TIME LEFT: 22.22H GRAD.: 94.898 HEAT: 186.6039 CYCLE: 165 TIME: 24.683 TIME LEFT: 22.21H GRAD.: 104.710 HEAT: 186.5056 CYCLE: 166 TIME: 24.704 TIME LEFT: 22.21H GRAD.: 105.736 HEAT: 186.3897 CYCLE: 167 TIME: 27.313 TIME LEFT: 22.20H GRAD.: 91.676 HEAT: 186.2910 CYCLE: 168 TIME: 27.007 TIME LEFT: 22.19H GRAD.: 92.888 HEAT: 186.2189 CYCLE: 169 TIME: 25.867 TIME LEFT: 22.18H GRAD.: 78.987 HEAT: 186.1460 CYCLE: 170 TIME: 29.838 TIME LEFT: 22.17H GRAD.: 85.512 HEAT: 186.0210 CYCLE: 171 TIME: 26.218 TIME LEFT: 22.17H GRAD.: 91.936 HEAT: 185.9472 CYCLE: 172 TIME: 24.728 TIME LEFT: 22.16H GRAD.: 92.330 HEAT: 185.8980 CYCLE: 173 TIME: 24.787 TIME LEFT: 22.15H GRAD.: 92.259 HEAT: 185.8429 CYCLE: 174 TIME: 26.183 TIME LEFT: 22.15H GRAD.: 97.452 HEAT: 185.7899 CYCLE: 175 TIME: 54.450 TIME LEFT: 22.13H GRAD.: 149.839 HEAT: 185.7296 CYCLE: 176 TIME: 52.547 TIME LEFT: 22.12H GRAD.: 108.015 HEAT: 185.6121 CYCLE: 177 TIME: 50.978 TIME LEFT: 22.10H GRAD.: 131.052 HEAT: 185.5555 CYCLE: 178 TIME: 53.133 TIME LEFT: 22.09H GRAD.: 166.342 HEAT: 185.4986 CYCLE: 179 TIME: 52.013 TIME LEFT: 22.07H GRAD.: 73.238 HEAT: 185.3738 CYCLE: 180 TIME: 53.812 TIME LEFT: 22.06H GRAD.: 106.106 HEAT: 185.2874 CYCLE: 181 TIME: 59.351 TIME LEFT: 22.04H GRAD.: 98.573 HEAT: 185.2211 CYCLE: 182 TIME: 35.717 TIME LEFT: 22.03H GRAD.: 88.052 HEAT: 185.2188 CYCLE: 183 TIME: 29.957 TIME LEFT: 22.02H GRAD.: 73.410 HEAT: 185.1800 CYCLE: 184 TIME: 31.348 TIME LEFT: 22.01H GRAD.: 114.685 HEAT: 185.1271 CYCLE: 185 TIME: 27.396 TIME LEFT: 22.01H GRAD.: 133.948 HEAT: 185.1037 CYCLE: 186 TIME: 31.135 TIME LEFT: 22.00H GRAD.: 141.586 HEAT: 185.0756 CYCLE: 187 TIME: 31.202 TIME LEFT: 21.99H GRAD.: 134.413 HEAT: 185.0486 RESTART FILE WRITTEN, TIME LEFT: 21.98H GRAD.: 148.880 HEAT: 184.9955 CYCLE: 189 TIME: 29.986 TIME LEFT: 21.97H GRAD.: 122.433 HEAT: 184.9530 CYCLE: 190 TIME: 27.434 TIME LEFT: 21.97H GRAD.: 110.478 HEAT: 184.8677 CYCLE: 191 TIME: 26.049 TIME LEFT: 21.96H GRAD.: 106.775 HEAT: 184.8503 CYCLE: 192 TIME: 24.774 TIME LEFT: 21.95H GRAD.: 99.152 HEAT: 184.8029 CYCLE: 193 TIME: 54.695 TIME LEFT: 21.94H GRAD.: 113.105 HEAT: 184.7506 CYCLE: 194 TIME: 37.636 TIME LEFT: 21.93H GRAD.: 113.573 HEAT: 184.7492 CYCLE: 195 TIME: 29.710 TIME LEFT: 21.92H GRAD.: 92.091 HEAT: 184.7329 CYCLE: 196 TIME: 29.855 TIME LEFT: 21.91H GRAD.: 87.630 HEAT: 184.7149 CYCLE: 197 TIME: 29.854 TIME LEFT: 21.90H GRAD.: 97.494 HEAT: 184.6872 CYCLE: 198 TIME: 29.810 TIME LEFT: 21.89H GRAD.: 98.010 HEAT: 184.6806 CYCLE: 199 TIME: 29.934 TIME LEFT: 21.88H GRAD.: 95.740 HEAT: 184.6749 CYCLE: 200 TIME: 27.352 TIME LEFT: 21.88H GRAD.: 103.296 HEAT: 184.6611 CYCLE: 201 TIME: 53.283 TIME LEFT: 21.86H GRAD.: 80.519 HEAT: 184.5644 CYCLE: 202 TIME: 33.166 TIME LEFT: 21.85H GRAD.: 76.625 HEAT: 184.5416 CYCLE: 203 TIME: 30.934 TIME LEFT: 21.84H GRAD.: 76.011 HEAT: 184.5339 CYCLE: 204 TIME: 29.658 TIME LEFT: 21.84H GRAD.: 72.163 HEAT: 184.5247 CYCLE: 205 TIME: 26.223 TIME LEFT: 21.83H GRAD.: 73.611 HEAT: 184.5144 CYCLE: 206 TIME: 31.673 TIME LEFT: 21.82H GRAD.: 73.260 HEAT: 184.5033 CYCLE: 207 TIME: 29.348 TIME LEFT: 21.81H GRAD.: 66.919 HEAT: 184.4938 CYCLE: 208 TIME: 31.104 TIME LEFT: 21.80H GRAD.: 62.642 HEAT: 184.4771 CYCLE: 209 TIME: 29.498 TIME LEFT: 21.80H GRAD.: 61.740 HEAT: 184.4575 CYCLE: 210 TIME: 24.972 TIME LEFT: 21.79H GRAD.: 71.825 HEAT: 184.4318 CYCLE: 211 TIME: 25.959 TIME LEFT: 21.78H GRAD.: 67.086 HEAT: 184.4064 CYCLE: 212 TIME: 24.703 TIME LEFT: 21.77H GRAD.: 66.770 HEAT: 184.3880 CYCLE: 213 TIME: 27.136 TIME LEFT: 21.77H GRAD.: 63.223 HEAT: 184.3739 CYCLE: 214 TIME: 25.957 TIME LEFT: 21.76H GRAD.: 71.295 HEAT: 184.3537 CYCLE: 215 TIME: 28.754 TIME LEFT: 21.75H GRAD.: 62.913 HEAT: 184.3261 CYCLE: 216 TIME: 55.384 TIME LEFT: 21.74H GRAD.: 102.513 HEAT: 184.2759 CYCLE: 217 TIME: 30.768 TIME LEFT: 21.73H GRAD.: 105.837 HEAT: 184.2417 CYCLE: 218 TIME: 30.734 TIME LEFT: 21.72H GRAD.: 93.656 HEAT: 184.2175 CYCLE: 219 TIME: 27.271 TIME LEFT: 21.71H GRAD.: 93.634 HEAT: 184.1883 CYCLE: 220 TIME: 27.272 TIME LEFT: 21.70H GRAD.: 89.296 HEAT: 184.1467 CYCLE: 221 TIME: 52.970 TIME LEFT: 21.69H GRAD.: 80.380 HEAT: 184.0571 CYCLE: 222 TIME: 53.494 TIME LEFT: 21.67H GRAD.: 120.454 HEAT: 184.0100 CYCLE: 223 TIME: 33.492 TIME LEFT: 21.67H GRAD.: 102.420 HEAT: 183.9971 CYCLE: 224 TIME: 35.721 TIME LEFT: 21.66H GRAD.: 83.294 HEAT: 183.9733 CYCLE: 225 TIME: 33.862 TIME LEFT: 21.65H GRAD.: 75.049 HEAT: 183.9503 CYCLE: 226 TIME: 26.050 TIME LEFT: 21.64H GRAD.: 76.710 HEAT: 183.9320 CYCLE: 227 TIME: 26.175 TIME LEFT: 21.63H GRAD.: 68.387 HEAT: 183.9262 CYCLE: 228 TIME: 26.360 TIME LEFT: 21.62H GRAD.: 74.915 HEAT: 183.9022 CYCLE: 229 TIME: 24.877 TIME LEFT: 21.62H GRAD.: 76.497 HEAT: 183.8904 CYCLE: 230 TIME: 26.002 TIME LEFT: 21.61H GRAD.: 69.008 HEAT: 183.8760 CYCLE: 231 TIME: 26.079 TIME LEFT: 21.60H GRAD.: 59.595 HEAT: 183.8475 CYCLE: 232 TIME: 27.111 TIME LEFT: 21.60H GRAD.: 78.092 HEAT: 183.8340 CYCLE: 233 TIME: 25.989 TIME LEFT: 21.59H GRAD.: 62.566 HEAT: 183.8239 CYCLE: 234 TIME: 25.820 TIME LEFT: 21.58H GRAD.: 67.897 HEAT: 183.8106 CYCLE: 235 TIME: 24.689 TIME LEFT: 21.57H GRAD.: 75.403 HEAT: 183.7939 CYCLE: 236 TIME: 24.681 TIME LEFT: 21.57H GRAD.: 76.036 HEAT: 183.7766 CYCLE: 237 TIME: 53.479 TIME LEFT: 21.55H GRAD.: 106.256 HEAT: 183.7613 CYCLE: 238 TIME: 46.228 TIME LEFT: 21.54H GRAD.: 135.777 HEAT: 183.7453 CYCLE: 239 TIME: 51.488 TIME LEFT: 21.53H GRAD.: 146.975 HEAT: 183.7376 CYCLE: 240 TIME: 48.936 TIME LEFT: 21.51H GRAD.: 151.435 HEAT: 183.7267 CYCLE: 241 TIME: 49.834 TIME LEFT: 21.50H GRAD.: 159.161 HEAT: 183.7172 CYCLE: 242 TIME: 51.214 TIME LEFT: 21.48H GRAD.: 162.868 HEAT: 183.7119 CYCLE: 243 TIME: 49.470 TIME LEFT: 21.47H GRAD.: 164.029 HEAT: 183.7092 CYCLE: 244 TIME: 51.752 TIME LEFT: 21.46H GRAD.: 164.701 HEAT: 183.7065 CYCLE: 245 TIME: 49.263 TIME LEFT: 21.44H GRAD.: 180.642 HEAT: 183.7044 CYCLE: 246 TIME: 53.387 TIME LEFT: 21.43H GRAD.: 136.281 HEAT: 183.6797 CYCLE: 247 TIME: 53.424 TIME LEFT: 21.41H GRAD.: 148.670 HEAT: 183.6508 CYCLE: 248 TIME: 49.619 TIME LEFT: 21.40H GRAD.: 141.087 HEAT: 183.6398 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=3.0 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 Sun Jul 20 00:04:31 1997 FINAL HEAT OF FORMATION = 183.63915 KCAL = 768.34619 KJ TOTAL ENERGY = -7551.27966 EV ELECTRONIC ENERGY = -91765.66166 EV POINT GROUP: Ci CORE-CORE REPULSION = 84214.38200 EV GRADIENT NORM = 140.38304 IONIZATION POTENTIAL = 7.38386 NO. OF FILLED LEVELS = 124 MOLECULAR WEIGHT = 704.733 SCF CALCULATIONS = 691 COMPUTATION TIME = 2 HOURS 37 MINUTES AND 22.063 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.442444 5.999015 KCAL/ANGSTROM 2 3 C BOND 1.446407 21.523146 KCAL/ANGSTROM 3 3 C ANGLE 119.385552 62.873805 KCAL/RADIAN 4 4 C BOND 1.389974 2.768041 KCAL/ANGSTROM 5 4 C ANGLE 120.590099 19.673755 KCAL/RADIAN 6 4 C DIHEDRAL 0.716528 -6.296483 KCAL/RADIAN 7 5 C BOND 1.457607 -11.564034 KCAL/ANGSTROM 8 5 C ANGLE 119.676075 15.661378 KCAL/RADIAN 9 5 C DIHEDRAL -1.420499 -10.452250 KCAL/RADIAN 10 6 C BOND 1.445047 -35.331752 KCAL/ANGSTROM 11 6 C ANGLE 119.519251 -29.976641 KCAL/RADIAN 12 6 C DIHEDRAL 1.780020 -6.786247 KCAL/RADIAN 13 7 C BOND 1.431411 -2.710003 KCAL/ANGSTROM 14 7 C ANGLE 120.956449 -35.792367 KCAL/RADIAN 15 7 C DIHEDRAL 176.485498 -0.966114 KCAL/RADIAN 16 8 C BOND 1.409752 3.553763 KCAL/ANGSTROM 17 8 C ANGLE 118.423796 -45.452612 KCAL/RADIAN 18 8 C DIHEDRAL 1.389353 2.078646 KCAL/RADIAN 19 9 C BOND 1.517090 5.685573 KCAL/ANGSTROM 20 9 C ANGLE 121.019751 -7.169686 KCAL/RADIAN 21 9 C DIHEDRAL 16.093892 0.591191 KCAL/RADIAN 22 10 C BOND 1.369012 1.484761 KCAL/ANGSTROM 23 10 C ANGLE 119.572560 21.715703 KCAL/RADIAN 24 10 C DIHEDRAL 180.347757 -3.357395 KCAL/RADIAN 25 11 C BOND 1.441089 -6.437131 KCAL/ANGSTROM 26 11 C ANGLE 121.217220 16.847926 KCAL/RADIAN 27 11 C DIHEDRAL -4.405122 -1.640719 KCAL/RADIAN 28 12 C BOND 1.417993 -2.817993 KCAL/ANGSTROM 29 12 C ANGLE 119.618925 5.691670 KCAL/RADIAN 30 12 C DIHEDRAL 8.039013 -0.486281 KCAL/RADIAN 31 13 C BOND 1.432208 -2.825363 KCAL/ANGSTROM 32 13 C ANGLE 119.533844 -34.805764 KCAL/RADIAN 33 13 C DIHEDRAL 181.349668 1.482174 KCAL/RADIAN 34 14 C BOND 1.399157 1.792884 KCAL/ANGSTROM 35 14 C ANGLE 120.582990 -21.835118 KCAL/RADIAN 36 14 C DIHEDRAL 2.530698 -1.545243 KCAL/RADIAN 37 15 C BOND 1.421129 4.798688 KCAL/ANGSTROM 38 15 C ANGLE 119.928542 -9.000172 KCAL/RADIAN 39 15 C DIHEDRAL 0.514470 -0.111102 KCAL/RADIAN 40 16 C BOND 1.430857 3.059239 KCAL/ANGSTROM 41 16 C ANGLE 120.370946 32.840809 KCAL/RADIAN 42 16 C DIHEDRAL 184.309090 0.597930 KCAL/RADIAN 43 17 C BOND 1.415258 -3.662817 KCAL/ANGSTROM 44 17 C ANGLE 119.916594 11.320056 KCAL/RADIAN 45 17 C DIHEDRAL 0.231656 3.729148 KCAL/RADIAN 46 18 C BOND 1.512906 -5.964743 KCAL/ANGSTROM 47 18 C ANGLE 118.990969 2.539355 KCAL/RADIAN 48 18 C DIHEDRAL -18.438081 -0.584506 KCAL/RADIAN 49 19 C BOND 1.368057 -3.263223 KCAL/ANGSTROM 50 19 C ANGLE 120.305675 -28.325270 KCAL/RADIAN 51 19 C DIHEDRAL 179.997692 -2.379132 KCAL/RADIAN 52 20 C BOND 1.442626 3.260680 KCAL/ANGSTROM 53 20 C ANGLE 121.259298 -18.590791 KCAL/RADIAN 54 20 C DIHEDRAL 3.579002 -3.640531 KCAL/RADIAN 55 21 C BOND 1.417005 5.648193 KCAL/ANGSTROM 56 21 C ANGLE 119.418904 -6.332992 KCAL/RADIAN 57 21 C DIHEDRAL -7.093762 0.629278 KCAL/RADIAN 58 22 C BOND 1.433775 2.842039 KCAL/ANGSTROM 59 22 C ANGLE 121.285458 39.575391 KCAL/RADIAN 60 22 C DIHEDRAL 178.575002 7.696346 KCAL/RADIAN 61 23 C BOND 1.400027 -7.198526 KCAL/ANGSTROM 62 23 C ANGLE 119.479947 16.418105 KCAL/RADIAN 63 23 C DIHEDRAL -3.584786 4.141217 KCAL/RADIAN 64 24 C BOND 1.421585 -3.305636 KCAL/ANGSTROM 65 24 C ANGLE 120.075346 0.291587 KCAL/RADIAN 66 24 C DIHEDRAL 0.918976 1.264665 KCAL/RADIAN 67 25 C BOND 1.390659 -0.063960 KCAL/ANGSTROM 68 25 C ANGLE 120.127910 15.237452 KCAL/RADIAN 69 25 C DIHEDRAL 191.910418 4.367195 KCAL/RADIAN 70 26 C BOND 1.412770 -3.287815 KCAL/ANGSTROM 71 26 C ANGLE 119.319090 1.698506 KCAL/RADIAN 72 26 C DIHEDRAL -7.826903 2.193404 KCAL/RADIAN 73 27 C BOND 1.386731 -3.727729 KCAL/ANGSTROM 74 27 C ANGLE 120.920945 -1.412972 KCAL/RADIAN 75 27 C DIHEDRAL 2.883878 2.526485 KCAL/RADIAN 76 28 C BOND 1.519619 3.444046 KCAL/ANGSTROM 77 28 C ANGLE 114.504846 20.156110 KCAL/RADIAN 78 28 C DIHEDRAL 202.845721 1.599227 KCAL/RADIAN 79 29 C BOND 1.453954 0.059124 KCAL/ANGSTROM 80 29 C ANGLE 116.523532 2.549675 KCAL/RADIAN 81 29 C DIHEDRAL -27.061054 0.950170 KCAL/RADIAN 82 30 C BOND 1.343543 -1.111902 KCAL/ANGSTROM 83 30 C ANGLE 122.017903 0.892635 KCAL/RADIAN 84 30 C DIHEDRAL 13.068006 -0.509729 KCAL/RADIAN 85 31 C BOND 1.396115 -1.852784 KCAL/ANGSTROM 86 31 C ANGLE 120.690732 -11.059227 KCAL/RADIAN 87 31 C DIHEDRAL 16.278926 -0.502213 KCAL/RADIAN 88 32 C BOND 1.451703 2.134528 KCAL/ANGSTROM 89 32 C ANGLE 119.417279 -4.591544 KCAL/RADIAN 90 32 C DIHEDRAL 5.614007 -0.776933 KCAL/RADIAN 91 33 C BOND 1.411246 -2.754451 KCAL/ANGSTROM 92 33 C ANGLE 120.307453 -5.390292 KCAL/RADIAN 93 33 C DIHEDRAL 175.555313 -0.388691 KCAL/RADIAN 94 34 C BOND 1.414363 -0.462880 KCAL/ANGSTROM 95 34 C ANGLE 118.675638 -3.568997 KCAL/RADIAN 96 34 C DIHEDRAL 2.886044 -0.027881 KCAL/RADIAN 97 35 C BOND 1.376852 0.209015 KCAL/ANGSTROM 98 35 C ANGLE 120.632933 -2.048285 KCAL/RADIAN 99 35 C DIHEDRAL 0.577009 -0.142141 KCAL/RADIAN 100 36 C BOND 1.433693 0.338712 KCAL/ANGSTROM 101 36 C ANGLE 119.866917 1.301032 KCAL/RADIAN 102 36 C DIHEDRAL -1.053619 1.076285 KCAL/RADIAN 103 37 C BOND 1.376023 -0.387045 KCAL/ANGSTROM 104 37 C ANGLE 120.091778 1.292898 KCAL/RADIAN 105 37 C DIHEDRAL 2.849722 0.417687 KCAL/RADIAN 106 38 C BOND 1.421937 1.552342 KCAL/ANGSTROM 107 38 C ANGLE 120.708516 8.289875 KCAL/RADIAN 108 38 C DIHEDRAL 174.564623 -0.866751 KCAL/RADIAN 109 39 C BOND 1.448555 -0.270718 KCAL/ANGSTROM 110 39 C ANGLE 117.998674 2.103298 KCAL/RADIAN 111 39 C DIHEDRAL 3.791830 -0.574097 KCAL/RADIAN 112 40 C BOND 1.349614 0.050745 KCAL/ANGSTROM 113 40 C ANGLE 121.530528 0.755650 KCAL/RADIAN 114 40 C DIHEDRAL -1.207247 -0.685704 KCAL/RADIAN 115 41 C BOND 1.388390 -1.021747 KCAL/ANGSTROM 116 41 C ANGLE 120.031372 -7.767563 KCAL/RADIAN 117 41 C DIHEDRAL -5.675788 1.407513 KCAL/RADIAN 118 42 C BOND 1.411699 2.218391 KCAL/ANGSTROM 119 42 C ANGLE 120.189327 -3.600573 KCAL/RADIAN 120 42 C DIHEDRAL 5.763605 -0.370501 KCAL/RADIAN 121 43 C BOND 1.524213 -0.282700 KCAL/ANGSTROM 122 43 C ANGLE 112.953143 -0.765810 KCAL/RADIAN 123 43 C DIHEDRAL 159.536029 2.575708 KCAL/RADIAN 124 44 C BOND 1.453552 0.041856 KCAL/ANGSTROM 125 44 C ANGLE 117.094289 -3.257182 KCAL/RADIAN 126 44 C DIHEDRAL 25.464127 -5.506317 KCAL/RADIAN 127 45 C BOND 1.343466 0.334918 KCAL/ANGSTROM 128 45 C ANGLE 122.548279 -0.357424 KCAL/RADIAN 129 45 C DIHEDRAL -11.812952 -0.743831 KCAL/RADIAN 130 46 C BOND 1.396476 1.990074 KCAL/ANGSTROM 131 46 C ANGLE 120.806811 1.610031 KCAL/RADIAN 132 46 C DIHEDRAL -14.387187 -0.351601 KCAL/RADIAN 133 47 C BOND 1.451119 -1.264431 KCAL/ANGSTROM 134 47 C ANGLE 119.944385 5.347290 KCAL/RADIAN 135 47 C DIHEDRAL -7.110797 -1.085869 KCAL/RADIAN 136 48 C BOND 1.412428 2.039977 KCAL/ANGSTROM 137 48 C ANGLE 120.637874 7.263310 KCAL/RADIAN 138 48 C DIHEDRAL 184.616523 0.828428 KCAL/RADIAN 139 49 C BOND 1.413971 -1.397269 KCAL/ANGSTROM 140 49 C ANGLE 118.334386 1.652937 KCAL/RADIAN 141 49 C DIHEDRAL -2.333854 0.802619 KCAL/RADIAN 142 50 C BOND 1.377015 -0.642345 KCAL/ANGSTROM 143 50 C ANGLE 120.737457 0.133245 KCAL/RADIAN 144 50 C DIHEDRAL -0.762989 0.642224 KCAL/RADIAN 145 51 C BOND 1.433537 1.964305 KCAL/ANGSTROM 146 51 C ANGLE 120.142465 -13.881952 KCAL/RADIAN 147 51 C DIHEDRAL -0.092713 -0.787026 KCAL/RADIAN 148 52 C BOND 1.376667 1.283619 KCAL/ANGSTROM 149 52 C ANGLE 119.869491 -3.493871 KCAL/RADIAN 150 52 C DIHEDRAL -1.870430 -0.203587 KCAL/RADIAN 151 53 C BOND 1.449885 0.569101 KCAL/ANGSTROM 152 53 C ANGLE 117.677351 5.046317 KCAL/RADIAN 153 53 C DIHEDRAL 178.052214 1.283388 KCAL/RADIAN 154 54 C BOND 1.350370 -0.943999 KCAL/ANGSTROM 155 54 C ANGLE 121.986070 2.047009 KCAL/RADIAN 156 54 C DIHEDRAL -1.021792 0.545949 KCAL/RADIAN 157 55 H BOND 1.097174 0.107337 KCAL/ANGSTROM 158 55 H ANGLE 119.839450 0.037861 KCAL/RADIAN 159 55 H DIHEDRAL 179.701202 -0.123375 KCAL/RADIAN 160 56 H BOND 1.096481 0.135019 KCAL/ANGSTROM 161 56 H ANGLE 117.246112 0.247579 KCAL/RADIAN 162 56 H DIHEDRAL 181.870117 -0.045856 KCAL/RADIAN 163 57 H BOND 1.096447 -0.132236 KCAL/ANGSTROM 164 57 H ANGLE 120.882368 0.045357 KCAL/RADIAN 165 57 H DIHEDRAL 180.071309 0.023350 KCAL/RADIAN 166 58 H BOND 1.097641 0.003543 KCAL/ANGSTROM 167 58 H ANGLE 120.893311 -0.218061 KCAL/RADIAN 168 58 H DIHEDRAL 181.996349 -0.037705 KCAL/RADIAN 169 59 H BOND 1.096342 -0.069029 KCAL/ANGSTROM 170 59 H ANGLE 118.916102 -0.089138 KCAL/RADIAN 171 59 H DIHEDRAL 179.682622 -0.026204 KCAL/RADIAN 172 60 H BOND 1.096072 0.024490 KCAL/ANGSTROM 173 60 H ANGLE 120.324199 -0.008337 KCAL/RADIAN 174 60 H DIHEDRAL 180.550479 -0.024502 KCAL/RADIAN 175 61 H BOND 1.097002 0.028234 KCAL/ANGSTROM 176 61 H ANGLE 118.772404 0.137098 KCAL/RADIAN 177 61 H DIHEDRAL 179.736264 0.125339 KCAL/RADIAN 178 62 H BOND 1.096366 0.003799 KCAL/ANGSTROM 179 62 H ANGLE 117.458150 0.039326 KCAL/RADIAN 180 62 H DIHEDRAL 179.572529 -0.055849 KCAL/RADIAN 181 63 H BOND 1.096247 -0.042193 KCAL/ANGSTROM 182 63 H ANGLE 120.955378 0.075527 KCAL/RADIAN 183 63 H DIHEDRAL 180.254719 0.027657 KCAL/RADIAN 184 64 H BOND 1.096931 -0.075190 KCAL/ANGSTROM 185 64 H ANGLE 120.133638 -0.236627 KCAL/RADIAN 186 64 H DIHEDRAL 180.992172 0.053757 KCAL/RADIAN 187 65 H BOND 1.096272 -0.014042 KCAL/ANGSTROM 188 65 H ANGLE 117.350292 -0.052706 KCAL/RADIAN 189 65 H DIHEDRAL 176.954665 -0.842300 KCAL/RADIAN 190 66 H BOND 1.096963 0.033468 KCAL/ANGSTROM 191 66 H ANGLE 120.636767 -0.029030 KCAL/RADIAN 192 66 H DIHEDRAL 179.138261 -0.446110 KCAL/RADIAN 193 67 H BOND 1.097443 0.055569 KCAL/ANGSTROM 194 67 H ANGLE 121.211627 0.137437 KCAL/RADIAN 195 67 H DIHEDRAL 177.294050 -0.101962 KCAL/RADIAN 196 68 H BOND 1.096333 -0.092784 KCAL/ANGSTROM 197 68 H ANGLE 118.882911 0.095248 KCAL/RADIAN 198 68 H DIHEDRAL 180.397779 0.238961 KCAL/RADIAN 199 69 H BOND 1.096135 0.011109 KCAL/ANGSTROM 200 69 H ANGLE 120.258033 0.023909 KCAL/RADIAN 201 69 H DIHEDRAL 179.430703 -0.060056 KCAL/RADIAN 202 70 H BOND 1.097021 -0.039365 KCAL/ANGSTROM 203 70 H ANGLE 118.747666 -0.120400 KCAL/RADIAN 204 70 H DIHEDRAL 180.399647 -0.011868 KCAL/RADIAN 205 71 H BOND 1.096501 0.025110 KCAL/ANGSTROM 206 71 H ANGLE 117.264054 -0.149572 KCAL/RADIAN 207 71 H DIHEDRAL 180.665070 0.161865 KCAL/RADIAN 208 72 H BOND 1.096305 0.122216 KCAL/ANGSTROM 209 72 H ANGLE 120.920408 0.009137 KCAL/RADIAN 210 72 H DIHEDRAL 179.384196 -0.194625 KCAL/RADIAN 211 73 F BOND 2.324941 -0.436930 KCAL/ANGSTROM 212 73 F ANGLE 35.151248 -0.598326 KCAL/RADIAN 213 73 F DIHEDRAL 116.787718 0.059817 KCAL/RADIAN 214 74 F BOND 1.392420 -0.451453 KCAL/ANGSTROM 215 74 F ANGLE 106.265141 0.167296 KCAL/RADIAN 216 74 F DIHEDRAL 88.605536 -0.675747 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 1.44244 * 1 3 C 1.44641 * 119.38555 * 2 1 4 C 1.38997 * 120.59010 * 0.71653 * 3 2 1 5 C 1.45761 * 119.67607 * -1.42050 * 4 3 2 6 C 1.44505 * 119.51925 * 1.78002 * 5 4 3 7 C 1.43141 * 120.95645 * 176.48550 * 1 2 3 8 C 1.40975 * 118.42380 * 1.38935 * 7 1 2 9 C 1.51709 * 121.01975 * 16.09389 * 8 7 1 10 C 1.36901 * 119.57256 * -179.65224 * 2 3 4 11 C 1.44109 * 121.21722 * -4.40512 * 10 2 3 12 C 1.41799 * 119.61892 * 8.03901 * 11 10 2 13 C 1.43221 * 119.53384 * -178.65033 * 3 4 5 14 C 1.39916 * 120.58299 * 2.53070 * 13 3 4 15 C 1.42113 * 119.92854 * 0.51447 * 14 13 3 16 C 1.43086 * 120.37095 * -175.69091 * 4 5 6 17 C 1.41526 * 119.91659 * 0.23166 * 16 4 5 18 C 1.51291 * 118.99097 * -18.43808 * 17 16 4 19 C 1.36806 * 120.30567 * 179.99769 * 5 6 1 20 C 1.44263 * 121.25930 * 3.57900 * 19 5 6 21 C 1.41700 * 119.41890 * -7.09376 * 20 19 5 22 C 1.43378 * 121.28546 * 178.57500 * 6 1 2 23 C 1.40003 * 119.47995 * -3.58479 * 22 6 1 24 C 1.42158 * 120.07535 * 0.91898 * 23 22 6 25 C 1.39066 * 120.12791 * -168.08958 * 8 7 1 26 C 1.41277 * 119.31909 * -7.82690 * 25 8 7 27 C 1.38673 * 120.92095 * 2.88388 * 26 25 8 28 C 1.51962 * 114.50485 * -157.15428 * 9 8 7 29 C 1.45395 * 116.52353 * -27.06105 * 28 9 8 30 C 1.34354 * 122.01790 * 13.06801 * 29 28 9 31 C 1.39612 * 120.69073 * 16.27893 * 11 10 9 32 C 1.45170 * 119.41728 * 5.61401 * 31 11 10 33 C 1.41125 * 120.30745 * 175.55531 * 12 11 10 34 C 1.41436 * 118.67564 * 2.88604 * 33 12 11 35 C 1.37685 * 120.63293 * 0.57701 * 34 33 12 36 C 1.43369 * 119.86692 * -1.05362 * 14 13 12 37 C 1.37602 * 120.09178 * 2.84972 * 36 14 13 38 C 1.42194 * 120.70852 * 174.56462 * 15 14 13 39 C 1.44856 * 117.99867 * 3.79183 * 38 15 14 40 C 1.34961 * 121.53053 * -1.20725 * 39 38 15 41 C 1.38839 * 120.03137 * -5.67579 * 17 16 15 42 C 1.41170 * 120.18933 * 5.76361 * 41 17 16 43 C 1.52421 * 112.95314 * 159.53603 * 18 17 16 44 C 1.45355 * 117.09429 * 25.46413 * 43 18 17 45 C 1.34347 * 122.54828 * -11.81295 * 44 43 18 46 C 1.39648 * 120.80681 * -14.38719 * 20 19 18 47 C 1.45112 * 119.94439 * -7.11080 * 46 20 19 48 C 1.41243 * 120.63787 * -175.38348 * 21 20 19 49 C 1.41397 * 118.33439 * -2.33385 * 48 21 20 50 C 1.37702 * 120.73746 * -0.76299 * 49 48 21 51 C 1.43354 * 120.14246 * -0.09271 * 23 22 21 52 C 1.37667 * 119.86949 * -1.87043 * 51 23 22 53 C 1.44989 * 117.67735 * 178.05221 * 51 23 22 54 C 1.35037 * 121.98607 * -1.02179 * 53 51 23 55 H 1.09717 * 119.83945 * 179.70120 * 26 27 25 56 H 1.09648 * 117.24611 * -178.12988 * 30 25 29 57 H 1.09645 * 120.88237 * -179.92869 * 29 30 28 58 H 1.09764 * 120.89331 * -178.00365 * 32 28 31 59 H 1.09634 * 118.91610 * 179.68262 * 35 31 34 60 H 1.09607 * 120.32420 * -179.44952 * 34 35 33 61 H 1.09700 * 118.77240 * 179.73626 * 37 33 36 62 H 1.09637 * 117.45815 * 179.57253 * 40 36 39 63 H 1.09625 * 120.95538 * -179.74528 * 39 40 38 64 H 1.09693 * 120.13364 * -179.00783 * 42 38 41 65 H 1.09627 * 117.35029 * 176.95467 * 45 41 44 66 H 1.09696 * 120.63677 * 179.13826 * 44 45 43 67 H 1.09744 * 121.21163 * 177.29405 * 47 43 46 68 H 1.09633 * 118.88291 * -179.60222 * 50 46 49 69 H 1.09613 * 120.25803 * 179.43070 * 49 50 48 70 H 1.09702 * 118.74767 * -179.60035 * 52 48 51 71 H 1.09650 * 117.26405 * -179.33493 * 53 51 54 72 H 1.09630 * 120.92041 * 179.38420 * 54 53 27 73 F 2.32494 * 35.15125 * 116.78772 * 8 9 28 74 F 1.39242 * 106.26514 * 88.60554 * 18 17 41 MOLECULAR POINT GROUP : Ci EIGENVALUES -44.90971 -42.89629 -42.60231 -40.20853 -39.93845 -39.09978 -37.46820 -36.71198 -35.60691 -35.43430 -34.26079 -34.00651 -31.95381 -31.75405 -31.54481 -31.11325 -30.95895 -29.55833 -28.33311 -28.11264 -28.02771 -27.83093 -27.79554 -26.56960 -26.26033 -25.55884 -25.39725 -24.19038 -23.54669 -23.39480 -23.33852 -22.99914 -22.54871 -22.48670 -22.20426 -21.67078 -21.57057 -20.92606 -20.59113 -20.46441 -20.14030 -20.07645 -19.84187 -19.54359 -19.38999 -19.34639 -18.29572 -18.10889 -18.06500 -17.98431 -17.94596 -17.93238 -17.90758 -17.77736 -17.74004 -17.22555 -17.20271 -16.85137 -16.82205 -16.52723 -16.51080 -16.42054 -16.26658 -16.22680 -16.15855 -15.97270 -15.89447 -15.81002 -15.51683 -15.43601 -15.36964 -15.26706 -15.20096 -15.16533 -15.12872 -15.05175 -15.03513 -14.96886 -14.76264 -14.46448 -14.42452 -14.37988 -14.37023 -14.31263 -14.16490 -14.08549 -14.04383 -13.88325 -13.84639 -13.68611 -13.67567 -13.59238 -13.48127 -13.38729 -13.32992 -13.18235 -13.13823 -12.78519 -12.71546 -12.63666 -12.53338 -12.48568 -12.46383 -12.36495 -12.17414 -12.10504 -11.89389 -11.66042 -11.65142 -11.63057 -11.12967 -10.92560 -10.50392 -10.37724 -10.08184 -10.05017 -10.00627 -9.60180 -9.24248 -9.13282 -8.94261 -8.55782 -8.11258 -7.38386 -2.59234 -1.56972 -1.29446 -0.79243 -0.64217 -0.57810 -0.31366 -0.02065 0.07206 0.13169 0.38599 0.47568 0.76025 0.95386 1.31934 1.38108 1.41939 1.84292 1.88251 2.08516 2.16088 2.25501 2.29193 2.43192 2.48232 2.49989 2.58494 2.60953 2.61625 2.62629 2.63795 2.67325 2.68617 2.71301 2.74587 2.75477 2.77254 2.78785 2.80461 2.85733 2.89367 2.95090 2.97876 3.06861 3.09266 3.10653 3.16134 3.19488 3.24745 3.26520 3.32834 3.35634 3.38080 3.40833 3.42942 3.45759 3.53360 3.55995 3.60603 3.64513 3.65424 3.70710 3.72683 3.75143 3.81575 3.85037 3.92725 3.97638 4.04265 4.09961 4.16949 4.23175 4.24252 4.28605 4.30150 4.40004 4.44624 4.45269 4.49343 4.51325 4.54571 4.58775 4.61611 4.69782 4.70638 4.72375 4.73172 4.79538 4.87440 4.89038 4.93891 5.03203 5.05092 5.09457 5.15485 5.17607 5.29707 5.32507 5.37284 5.47092 5.47331 5.52972 5.58284 5.63216 5.65239 5.68839 5.85025 5.86785 5.89679 5.93024 5.98243 6.04285 6.13494 6.16662 6.26983 6.30554 6.41746 6.43245 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.009538 4.0095 2 C 0.033855 3.9661 3 C 0.002438 3.9976 4 C -0.010051 4.0101 5 C 0.028255 3.9717 6 C 0.004536 3.9955 7 C 0.012338 3.9877 8 C -0.099708 4.0997 9 C 0.267911 3.7321 10 C -0.091171 4.0912 11 C 0.005585 3.9944 12 C -0.007930 4.0079 13 C -0.009426 4.0094 14 C 0.001654 3.9983 15 C -0.011909 4.0119 16 C 0.011612 3.9884 17 C -0.100305 4.1003 18 C 0.268014 3.7320 19 C -0.088912 4.0889 20 C 0.004362 3.9956 21 C -0.006458 4.0065 22 C -0.009226 4.0092 23 C 0.001365 3.9986 24 C -0.011026 4.0110 25 C -0.002772 4.0028 26 C -0.077524 4.0775 27 C -0.017831 4.0178 28 C -0.119060 4.1191 29 C -0.071484 4.0715 30 C -0.091839 4.0918 31 C -0.039452 4.0395 32 C -0.031970 4.0320 33 C -0.028419 4.0284 34 C -0.083924 4.0839 35 C -0.078831 4.0788 36 C -0.032791 4.0328 37 C -0.062971 4.0630 38 C -0.017526 4.0175 39 C -0.086965 4.0870 40 C -0.080535 4.0805 41 C 0.000018 4.0000 42 C -0.077699 4.0777 43 C -0.119003 4.1190 44 C -0.070571 4.0706 45 C -0.093150 4.0931 46 C -0.038214 4.0382 47 C -0.033238 4.0332 48 C -0.027900 4.0279 49 C -0.084101 4.0841 50 C -0.079854 4.0799 51 C -0.032844 4.0328 52 C -0.062192 4.0622 53 C -0.080891 4.0809 54 C -0.085651 4.0857 55 H 0.110421 0.8896 56 H 0.107180 0.8928 57 H 0.105022 0.8950 58 H 0.108661 0.8913 59 H 0.107008 0.8930 60 H 0.107528 0.8925 61 H 0.109315 0.8907 62 H 0.105167 0.8948 63 H 0.106338 0.8937 64 H 0.111648 0.8884 65 H 0.107546 0.8925 66 H 0.104021 0.8960 67 H 0.109212 0.8908 68 H 0.106709 0.8933 69 H 0.107352 0.8926 70 H 0.109317 0.8907 71 H 0.104842 0.8952 72 H 0.105993 0.8940 73 F -0.155283 7.1553 74 F -0.155073 7.1551 DIPOLE X Y Z TOTAL POINT-CHG. -0.031 -0.011 0.020 0.038 HYBRID 0.000 0.002 -0.002 0.003 SUM -0.031 -0.009 0.018 0.037 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4424 0.0000 0.0000 3 C 2.1522 1.2603 0.0000 4 C 1.4568 2.4637 0.0150 5 C -0.0007 2.4552 -0.0006 6 C -0.7055 1.1937 0.0076 7 C -0.7363 -1.2252 -0.0752 8 C -0.0186 -2.4378 -0.1196 9 C 1.4468 -2.4936 0.2691 10 C 2.1484 -1.1729 -0.0077 11 C 3.5858 -1.1789 -0.1104 12 C 4.2990 0.0442 -0.0333 13 C 3.5836 1.2715 0.0447 14 C 4.2829 2.4782 0.1562 15 C 3.5709 3.7055 0.2371 16 C 2.1721 3.7000 0.0999 17 C 1.4627 4.9223 0.1743 18 C 0.0117 4.9552 -0.2529 19 C -0.6951 3.6339 0.0069 20 C -2.1346 3.6542 0.0999 21 C -2.8536 2.4351 0.0330 22 C -2.1388 1.2116 -0.0227 23 C -2.8407 0.0056 -0.1370 24 C -2.1343 -1.2263 -0.2023 25 C -0.6707 -3.6236 -0.4398 26 C -2.0787 -3.6294 -0.5552 27 C -2.8102 -2.4599 -0.4125 28 C 2.2113 -3.6667 -0.3212 29 C 1.4358 -4.8568 -0.6318 30 C 0.0926 -4.8451 -0.6576 31 C 4.2818 -2.3745 -0.2982 32 C 3.5412 -3.6045 -0.5129 33 C 5.7102 0.0473 -0.0381 34 C 6.3911 -1.1839 -0.1832 35 C 5.6904 -2.3601 -0.3290 36 C 5.7154 2.4706 0.2141 37 C 6.4041 1.2846 0.1013 38 C 4.2574 4.9295 0.4659 39 C 5.7042 4.8962 0.5294 40 C 6.3899 3.7409 0.4014 41 C 2.1314 6.0953 0.4977 42 C 3.5365 6.0969 0.6339 43 C -0.7506 6.1430 0.3226 44 C 0.0255 7.3211 0.6726 45 C 1.3678 7.3123 0.7270 46 C -2.8243 4.8585 0.2550 47 C -2.0902 6.0901 0.4790 48 C -4.2660 2.4320 0.0238 49 C -4.9405 3.6699 0.1335 50 C -4.2362 4.8462 0.2621 51 C -4.2731 0.0091 -0.1951 52 C -4.9603 1.1981 -0.0996 53 C -4.9436 -1.2662 -0.3568 54 C -4.2593 -2.4247 -0.4714 55 H -2.5961 -4.5759 -0.7559 56 H -0.4734 -5.7583 -0.8765 57 H 1.9949 -5.7749 -0.8480 58 H 4.1007 -4.4788 -0.8700 59 H 6.2273 -3.3061 -0.4665 60 H 7.4871 -1.1885 -0.1872 61 H 7.5009 1.2756 0.1216 62 H 7.4854 3.7303 0.4430 63 H 6.2265 5.8480 0.6817 64 H 4.0552 7.0370 0.8587 65 H 1.9281 8.2150 0.9973 66 H -0.5376 8.2323 0.9089 67 H -2.6576 6.9644 0.8223 68 H -4.7736 5.7961 0.3659 69 H -6.0366 3.6806 0.1242 70 H -6.0570 1.2100 -0.1242 71 H -6.0394 -1.2564 -0.3944 72 H -4.7840 -3.3783 -0.6029 73 F 1.4712 -2.6680 1.6504 74 F 0.0157 5.1316 -1.6341 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15290 0.92055 0.92724 1.00885 1.14912 0.91737 0.92262 0.97704 1.15561 0.92324 0.92447 0.99424 1.15736 0.91926 0.92613 1.00731 1.15382 0.91824 0.92378 0.97590 1.15458 0.92267 0.92476 0.99346 1.14864 0.92547 0.92112 0.99243 1.18196 0.94721 0.94230 1.02825 1.14085 0.89329 0.89392 0.80403 1.18480 0.93516 0.94605 1.02516 1.15184 0.91881 0.92975 0.99401 1.15379 0.92997 0.92551 0.99866 1.15261 0.92323 0.92868 1.00491 1.15332 0.92816 0.92494 0.99192 1.15304 0.92808 0.93074 1.00005 1.15050 0.92472 0.92161 0.99156 1.18216 0.94802 0.94145 1.02868 1.14071 0.89416 0.89340 0.80372 1.18401 0.93466 0.94440 1.02583 1.15224 0.91916 0.92947 0.99476 1.15225 0.92983 0.92498 0.99940 1.15185 0.92256 0.92918 1.00563 1.15406 0.92866 0.92532 0.99060 1.15233 0.92637 0.93100 1.00133 1.16161 0.93376 0.93156 0.97584 1.17739 0.93398 0.96733 0.99882 1.16160 0.93508 0.93181 0.98934 1.18721 0.95152 0.95521 1.02511 1.17735 0.94711 0.95633 0.99069 1.17893 0.94780 0.95866 1.00645 1.16239 0.93902 0.93252 1.00552 1.17418 0.93525 0.95680 0.96574 1.16053 0.92995 0.93960 0.99834 1.17809 0.98134 0.92843 0.99607 1.17654 0.93475 0.97419 0.99335 1.16184 0.92796 0.94031 1.00268 1.17694 0.97862 0.91941 0.98800 1.16028 0.93552 0.93336 0.98837 1.17871 0.93118 0.97568 1.00140 1.17892 0.97971 0.92685 0.99505 1.15979 0.93340 0.93023 0.97656 1.17654 0.93411 0.96850 0.99855 1.18961 0.95034 0.95523 1.02382 1.17684 0.94716 0.95665 0.98992 1.17904 0.94773 0.96030 1.00607 1.16305 0.93865 0.93193 1.00458 1.17535 0.93541 0.95618 0.96630 1.15950 0.92938 0.93986 0.99916 1.17811 0.98145 0.92807 0.99647 1.17746 0.93477 0.97416 0.99347 1.16197 0.92833 0.93989 1.00266 1.17596 0.97886 0.91950 0.98787 1.17872 0.97988 0.92612 0.99617 1.17902 0.93089 0.97513 1.00062 0.88958 0.89282 0.89498 0.89134 0.89299 0.89247 0.89068 0.89483 0.89366 0.88835 0.89245 0.89598 0.89079 0.89329 0.89265 0.89068 0.89516 0.89401 1.79862 1.98434 1.97483 1.39749 1.79856 1.98441 1.97467 1.39743 TOTAL CPU TIME: 9442.19 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM