******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sat Jul 19 18:58:03 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 * 9 28 29 74 F 1.41815 * 60.00000 * 135.00000 * 43 18 7 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 2.5248 -2.6362 0.8684 74 F 0.3976 5.9609 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 : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =124 ALL CONVERGERS ARE NOW FORCED ON SHIFT=10, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET CYCLE: 1 TIME: 42.650 TIME LEFT: 23.87H GRAD.: 5613.414 HEAT: 739.4323 CYCLE: 2 TIME: 29.650 TIME LEFT: 23.86H GRAD.: 3872.026 HEAT: 631.1786 CYCLE: 3 TIME: 43.788 TIME LEFT: 23.85H GRAD.: 1101.131 HEAT: 469.6253 CYCLE: 4 TIME: 44.887 TIME LEFT: 23.84H GRAD.: 2620.980 HEAT: 464.9323 CYCLE: 5 TIME: 39.139 TIME LEFT: 23.83H GRAD.: 1400.571 HEAT: 420.7253 CYCLE: 6 TIME: 41.615 TIME LEFT: 23.82H GRAD.: 2148.317 HEAT: 412.8581 CYCLE: 7 TIME: 41.241 TIME LEFT: 23.81H GRAD.: 2022.006 HEAT: 398.3894 CYCLE: 8 TIME: 30.102 TIME LEFT: 23.80H GRAD.: 959.130 HEAT: 366.7177 CYCLE: 9 TIME: 56.979 TIME LEFT: 23.78H GRAD.: 842.051 HEAT: 355.0079 CYCLE: 10 TIME: 27.022 TIME LEFT: 23.77H GRAD.: 1491.560 HEAT: 351.6322 CYCLE: 11 TIME: 38.944 TIME LEFT: 23.76H GRAD.: 2085.621 HEAT: 346.3546 CYCLE: 12 TIME: 43.410 TIME LEFT: 23.75H GRAD.: 1940.282 HEAT: 341.3693 CYCLE: 13 TIME: 30.165 TIME LEFT: 23.74H GRAD.: 1683.879 HEAT: 325.5760 CYCLE: 14 TIME: 44.541 TIME LEFT: 23.73H GRAD.: 1959.880 HEAT: 322.0945 CYCLE: 15 TIME: 37.432 TIME LEFT: 23.72H GRAD.: 1951.046 HEAT: 310.9661 CYCLE: 16 TIME: 41.170 TIME LEFT: 23.71H GRAD.: 1357.415 HEAT: 293.5641 CYCLE: 17 TIME: 57.627 TIME LEFT: 23.69H GRAD.: 773.354 HEAT: 282.1594 CYCLE: 18 TIME: 41.137 TIME LEFT: 23.68H GRAD.: 1451.986 HEAT: 281.5936 CYCLE: 19 TIME: 35.211 TIME LEFT: 23.67H GRAD.: 747.325 HEAT: 269.4925 CYCLE: 20 TIME: 24.489 TIME LEFT: 23.67H GRAD.: 624.365 HEAT: 263.7243 CYCLE: 21 TIME: 26.644 TIME LEFT: 23.66H GRAD.: 888.709 HEAT: 254.9192 CYCLE: 22 TIME: 26.932 TIME LEFT: 23.65H GRAD.: 1367.721 HEAT: 243.4638 CYCLE: 23 TIME: 55.687 TIME LEFT: 23.63H GRAD.: 586.837 HEAT: 237.2190 CYCLE: 24 TIME: 28.836 TIME LEFT: 23.63H GRAD.: 547.820 HEAT: 236.4436 CYCLE: 25 TIME: 41.699 TIME LEFT: 23.62H GRAD.: 1023.250 HEAT: 235.9268 CYCLE: 26 TIME: 39.815 TIME LEFT: 23.60H GRAD.: 1203.245 HEAT: 234.6439 CYCLE: 27 TIME: 39.418 TIME LEFT: 23.59H GRAD.: 1108.562 HEAT: 231.8155 CYCLE: 28 TIME: 39.579 TIME LEFT: 23.58H GRAD.: 1448.842 HEAT: 229.8286 CYCLE: 29 TIME: 28.599 TIME LEFT: 23.57H GRAD.: 718.162 HEAT: 223.1715 CYCLE: 30 TIME: 57.802 TIME LEFT: 23.56H GRAD.: 505.244 HEAT: 218.5479 CYCLE: 31 TIME: 24.573 TIME LEFT: 23.55H GRAD.: 455.334 HEAT: 215.7466 CYCLE: 32 TIME: 26.717 TIME LEFT: 23.54H GRAD.: 452.597 HEAT: 213.9212 CYCLE: 33 TIME: 30.221 TIME LEFT: 23.54H GRAD.: 651.838 HEAT: 212.5590 CYCLE: 34 TIME: 41.603 TIME LEFT: 23.52H GRAD.: 965.610 HEAT: 212.0526 CYCLE: 35 TIME: 37.140 TIME LEFT: 23.51H GRAD.: 1206.628 HEAT: 210.2045 CYCLE: 36 TIME: 37.153 TIME LEFT: 23.50H GRAD.: 1015.200 HEAT: 207.9263 CYCLE: 37 TIME: 38.479 TIME LEFT: 23.49H GRAD.: 992.259 HEAT: 206.8572 CYCLE: 38 TIME: 35.752 TIME LEFT: 23.48H GRAD.: 690.866 HEAT: 204.5963 CYCLE: 39 TIME: 54.517 TIME LEFT: 23.47H GRAD.: 277.128 HEAT: 202.2361 CYCLE: 40 TIME: 25.364 TIME LEFT: 23.46H GRAD.: 332.314 HEAT: 201.4747 CYCLE: 41 TIME: 36.067 TIME LEFT: 23.45H GRAD.: 506.232 HEAT: 201.2597 CYCLE: 42 TIME: 37.089 TIME LEFT: 23.44H GRAD.: 615.352 HEAT: 200.9539 CYCLE: 43 TIME: 38.394 TIME LEFT: 23.43H GRAD.: 711.671 HEAT: 200.8036 CYCLE: 44 TIME: 36.058 TIME LEFT: 23.42H GRAD.: 622.326 HEAT: 200.2588 CYCLE: 45 TIME: 34.787 TIME LEFT: 23.41H GRAD.: 644.799 HEAT: 199.9088 CYCLE: 46 TIME: 36.991 TIME LEFT: 23.40H GRAD.: 674.211 HEAT: 199.7504 CYCLE: 47 TIME: 33.935 TIME LEFT: 23.39H GRAD.: 503.162 HEAT: 198.4943 CYCLE: 48 TIME: 47.519 TIME LEFT: 23.38H GRAD.: 446.097 HEAT: 197.3793 CYCLE: 49 TIME: 38.379 TIME LEFT: 23.37H GRAD.: 555.690 HEAT: 197.1758 CYCLE: 50 TIME: 39.280 TIME LEFT: 23.36H GRAD.: 633.696 HEAT: 196.9431 CYCLE: 51 TIME: 36.069 TIME LEFT: 23.35H GRAD.: 688.412 HEAT: 196.5752 CYCLE: 52 TIME: 34.960 TIME LEFT: 23.34H GRAD.: 690.245 HEAT: 196.0086 CYCLE: 53 TIME: 37.022 TIME LEFT: 23.33H GRAD.: 728.415 HEAT: 195.6435 CYCLE: 54 TIME: 36.550 TIME LEFT: 23.32H GRAD.: 702.506 HEAT: 195.2959 CYCLE: 55 TIME: 37.143 TIME LEFT: 23.30H GRAD.: 730.038 HEAT: 195.1671 CYCLE: 56 TIME: 37.737 TIME LEFT: 23.29H GRAD.: 757.356 HEAT: 194.8983 CYCLE: 57 TIME: 35.299 TIME LEFT: 23.28H GRAD.: 757.219 HEAT: 194.8024 CYCLE: 58 TIME: 36.510 TIME LEFT: 23.27H GRAD.: 708.606 HEAT: 194.6495 CYCLE: 59 TIME: 35.383 TIME LEFT: 23.26H GRAD.: 628.070 HEAT: 193.9430 CYCLE: 60 TIME: 36.208 TIME LEFT: 23.25H GRAD.: 643.637 HEAT: 193.8527 CYCLE: 61 TIME: 38.354 TIME LEFT: 23.24H GRAD.: 634.834 HEAT: 193.5268 CYCLE: 62 TIME: 35.259 TIME LEFT: 23.23H GRAD.: 524.936 HEAT: 193.0048 CYCLE: 63 TIME: 39.510 TIME LEFT: 23.22H GRAD.: 544.778 HEAT: 192.9243 CYCLE: 64 TIME: 36.117 TIME LEFT: 23.21H GRAD.: 543.806 HEAT: 192.7943 CYCLE: 65 TIME: 34.741 TIME LEFT: 23.20H GRAD.: 602.983 HEAT: 192.7381 CYCLE: 66 TIME: 38.183 TIME LEFT: 23.19H GRAD.: 536.733 HEAT: 192.5675 CYCLE: 67 TIME: 38.080 TIME LEFT: 23.18H GRAD.: 529.865 HEAT: 192.2968 CYCLE: 68 TIME: 34.817 TIME LEFT: 23.17H GRAD.: 545.139 HEAT: 192.2261 CYCLE: 69 TIME: 33.711 TIME LEFT: 23.16H GRAD.: 307.496 HEAT: 191.6634 CYCLE: 70 TIME: 37.083 TIME LEFT: 23.15H GRAD.: 360.911 HEAT: 191.6366 CYCLE: 71 TIME: 34.856 TIME LEFT: 23.14H GRAD.: 369.668 HEAT: 191.5653 CYCLE: 72 TIME: 25.636 TIME LEFT: 23.14H GRAD.: 109.973 HEAT: 191.1055 CYCLE: 73 TIME: 34.739 TIME LEFT: 23.13H GRAD.: 154.049 HEAT: 191.0559 CYCLE: 74 TIME: 36.084 TIME LEFT: 23.12H GRAD.: 268.090 HEAT: 190.9345 CYCLE: 75 TIME: 39.582 TIME LEFT: 23.11H GRAD.: 468.985 HEAT: 190.9086 CYCLE: 76 TIME: 36.923 TIME LEFT: 23.10H GRAD.: 487.310 HEAT: 190.7080 CYCLE: 77 TIME: 33.702 TIME LEFT: 23.09H GRAD.: 416.545 HEAT: 190.4374 CYCLE: 78 TIME: 36.134 TIME LEFT: 23.08H GRAD.: 426.375 HEAT: 190.4296 CYCLE: 79 TIME: 33.468 TIME LEFT: 23.07H GRAD.: 254.651 HEAT: 190.0956 CYCLE: 80 TIME: 51.844 TIME LEFT: 23.05H GRAD.: 150.134 HEAT: 189.7925 CYCLE: 81 TIME: 35.848 TIME LEFT: 23.04H GRAD.: 195.145 HEAT: 189.7434 CYCLE: 82 TIME: 38.336 TIME LEFT: 23.03H GRAD.: 222.576 HEAT: 189.7284 CYCLE: 83 TIME: 59.813 TIME LEFT: 23.01H GRAD.: 123.234 HEAT: 189.4879 CYCLE: 84 TIME: 27.067 TIME LEFT: 23.01H GRAD.: 193.368 HEAT: 189.4115 RESTART FILE WRITTEN, TIME LEFT: 23.00H GRAD.: 151.278 HEAT: 189.3727 CYCLE: 86 TIME: 24.792 TIME LEFT: 22.99H GRAD.: 131.554 HEAT: 189.2280 CYCLE: 87 TIME: 22.082 TIME LEFT: 22.99H GRAD.: 110.098 HEAT: 189.1313 CYCLE: 88 TIME: 53.787 TIME LEFT: 22.97H GRAD.: 181.356 HEAT: 188.9383 CYCLE: 89 TIME: 37.492 TIME LEFT: 22.96H GRAD.: 222.992 HEAT: 188.9102 CYCLE: 90 TIME: 43.251 TIME LEFT: 22.95H GRAD.: 254.187 HEAT: 188.8496 CYCLE: 91 TIME: 25.732 TIME LEFT: 22.94H GRAD.: 232.998 HEAT: 188.7383 CYCLE: 92 TIME: 30.271 TIME LEFT: 22.93H GRAD.: 243.297 HEAT: 188.6489 CYCLE: 93 TIME: 30.885 TIME LEFT: 22.93H GRAD.: 250.360 HEAT: 188.5791 CYCLE: 94 TIME: 27.010 TIME LEFT: 22.92H GRAD.: 229.599 HEAT: 188.4527 CYCLE: 95 TIME: 29.198 TIME LEFT: 22.91H GRAD.: 187.766 HEAT: 188.3504 CYCLE: 96 TIME: 24.507 TIME LEFT: 22.90H GRAD.: 168.099 HEAT: 188.2363 CYCLE: 97 TIME: 37.461 TIME LEFT: 22.89H GRAD.: 184.260 HEAT: 188.2273 CYCLE: 98 TIME: 53.647 TIME LEFT: 22.88H GRAD.: 116.628 HEAT: 188.0284 CYCLE: 99 TIME: 42.371 TIME LEFT: 22.87H GRAD.: 136.138 HEAT: 188.0090 CYCLE: 100 TIME: 29.108 TIME LEFT: 22.86H GRAD.: 151.525 HEAT: 187.9523 CYCLE: 101 TIME: 31.556 TIME LEFT: 22.85H GRAD.: 144.357 HEAT: 187.8962 CYCLE: 102 TIME: 28.178 TIME LEFT: 22.84H GRAD.: 142.873 HEAT: 187.8827 CYCLE: 103 TIME: 33.250 TIME LEFT: 22.83H GRAD.: 164.677 HEAT: 187.8375 CYCLE: 104 TIME: 29.138 TIME LEFT: 22.82H GRAD.: 164.984 HEAT: 187.7748 CYCLE: 105 TIME: 26.884 TIME LEFT: 22.82H GRAD.: 145.158 HEAT: 187.7143 CYCLE: 106 TIME: 27.822 TIME LEFT: 22.81H GRAD.: 138.873 HEAT: 187.6329 CYCLE: 107 TIME: 28.711 TIME LEFT: 22.80H GRAD.: 171.025 HEAT: 187.5892 CYCLE: 108 TIME: 28.890 TIME LEFT: 22.79H GRAD.: 135.669 HEAT: 187.4963 CYCLE: 109 TIME: 30.479 TIME LEFT: 22.78H GRAD.: 134.929 HEAT: 187.4293 CYCLE: 110 TIME: 25.712 TIME LEFT: 22.78H GRAD.: 143.239 HEAT: 187.2519 CYCLE: 111 TIME: 28.860 TIME LEFT: 22.77H GRAD.: 157.600 HEAT: 187.0714 CYCLE: 112 TIME: 24.188 TIME LEFT: 22.76H GRAD.: 152.056 HEAT: 186.9604 CYCLE: 113 TIME: 24.218 TIME LEFT: 22.76H GRAD.: 148.870 HEAT: 186.8542 CYCLE: 114 TIME: 23.637 TIME LEFT: 22.75H GRAD.: 150.216 HEAT: 186.7558 CYCLE: 115 TIME: 23.293 TIME LEFT: 22.74H GRAD.: 153.481 HEAT: 186.5905 CYCLE: 116 TIME: 25.553 TIME LEFT: 22.74H GRAD.: 161.224 HEAT: 186.4991 CYCLE: 117 TIME: 29.181 TIME LEFT: 22.73H GRAD.: 164.952 HEAT: 186.3913 CYCLE: 118 TIME: 26.900 TIME LEFT: 22.72H GRAD.: 154.424 HEAT: 186.2624 CYCLE: 119 TIME: 28.753 TIME LEFT: 22.71H GRAD.: 178.217 HEAT: 186.0354 CYCLE: 120 TIME: 24.500 TIME LEFT: 22.71H GRAD.: 160.537 HEAT: 185.5516 CYCLE: 121 TIME: 24.531 TIME LEFT: 22.70H GRAD.: 156.299 HEAT: 185.3399 CYCLE: 122 TIME: 25.438 TIME LEFT: 22.69H GRAD.: 145.196 HEAT: 185.0656 CYCLE: 123 TIME: 24.337 TIME LEFT: 22.68H GRAD.: 152.608 HEAT: 184.8846 CYCLE: 124 TIME: 28.533 TIME LEFT: 22.68H GRAD.: 146.074 HEAT: 184.7966 CYCLE: 125 TIME: 22.190 TIME LEFT: 22.67H GRAD.: 143.620 HEAT: 184.6956 CYCLE: 126 TIME: 22.058 TIME LEFT: 22.66H GRAD.: 149.096 HEAT: 184.5615 CYCLE: 127 TIME: 24.243 TIME LEFT: 22.66H GRAD.: 138.370 HEAT: 184.2841 CYCLE: 128 TIME: 26.663 TIME LEFT: 22.65H GRAD.: 131.199 HEAT: 184.0557 CYCLE: 129 TIME: 22.218 TIME LEFT: 22.64H GRAD.: 149.416 HEAT: 183.6595 CYCLE: 130 TIME: 24.109 TIME LEFT: 22.64H GRAD.: 132.499 HEAT: 183.3698 CYCLE: 131 TIME: 23.625 TIME LEFT: 22.63H GRAD.: 125.804 HEAT: 183.2167 CYCLE: 132 TIME: 26.578 TIME LEFT: 22.62H GRAD.: 113.901 HEAT: 183.0170 CYCLE: 133 TIME: 23.993 TIME LEFT: 22.62H GRAD.: 114.521 HEAT: 182.9360 CYCLE: 134 TIME: 24.642 TIME LEFT: 22.61H GRAD.: 107.684 HEAT: 182.6835 CYCLE: 135 TIME: 24.311 TIME LEFT: 22.60H GRAD.: 100.161 HEAT: 182.5152 CYCLE: 136 TIME: 23.214 TIME LEFT: 22.60H GRAD.: 97.996 HEAT: 182.3247 CYCLE: 137 TIME: 21.057 TIME LEFT: 22.59H GRAD.: 97.998 HEAT: 182.2422 CYCLE: 138 TIME: 24.396 TIME LEFT: 22.58H GRAD.: 97.827 HEAT: 182.1034 CYCLE: 139 TIME: 21.384 TIME LEFT: 22.58H GRAD.: 91.252 HEAT: 181.7994 CYCLE: 140 TIME: 21.902 TIME LEFT: 22.57H GRAD.: 92.451 HEAT: 181.6140 CYCLE: 141 TIME: 23.112 TIME LEFT: 22.57H GRAD.: 95.668 HEAT: 181.5160 CYCLE: 142 TIME: 23.245 TIME LEFT: 22.56H GRAD.: 95.185 HEAT: 181.4261 CYCLE: 143 TIME: 24.073 TIME LEFT: 22.55H GRAD.: 97.444 HEAT: 181.2593 CYCLE: 144 TIME: 21.136 TIME LEFT: 22.55H GRAD.: 97.966 HEAT: 181.0291 CYCLE: 145 TIME: 22.925 TIME LEFT: 22.54H GRAD.: 91.453 HEAT: 180.8299 CYCLE: 146 TIME: 21.993 TIME LEFT: 22.53H GRAD.: 109.014 HEAT: 180.7338 CYCLE: 147 TIME: 19.918 TIME LEFT: 22.53H GRAD.: 106.701 HEAT: 180.6180 CYCLE: 148 TIME: 20.986 TIME LEFT: 22.52H GRAD.: 80.353 HEAT: 180.3712 CYCLE: 149 TIME: 22.785 TIME LEFT: 22.52H GRAD.: 62.077 HEAT: 180.2131 CYCLE: 150 TIME: 18.505 TIME LEFT: 22.51H GRAD.: 61.239 HEAT: 180.1416 CYCLE: 151 TIME: 18.545 TIME LEFT: 22.51H GRAD.: 54.885 HEAT: 179.9768 CYCLE: 152 TIME: 18.619 TIME LEFT: 22.50H GRAD.: 69.370 HEAT: 179.8251 CYCLE: 153 TIME: 18.528 TIME LEFT: 22.50H GRAD.: 77.990 HEAT: 179.7482 CYCLE: 154 TIME: 18.663 TIME LEFT: 22.49H GRAD.: 69.390 HEAT: 179.6595 CYCLE: 155 TIME: 18.751 TIME LEFT: 22.49H GRAD.: 65.131 HEAT: 179.4729 CYCLE: 156 TIME: 22.049 TIME LEFT: 22.48H GRAD.: 69.238 HEAT: 179.3888 CYCLE: 157 TIME: 10.409 TIME LEFT: 22.48H GRAD.: 79.810 HEAT: 179.2171 CYCLE: 158 TIME: 17.530 TIME LEFT: 22.47H GRAD.: 79.561 HEAT: 179.1356 CYCLE: 159 TIME: 17.174 TIME LEFT: 22.47H GRAD.: 57.293 HEAT: 179.0216 CYCLE: 160 TIME: 16.990 TIME LEFT: 22.46H GRAD.: 49.353 HEAT: 178.8927 CYCLE: 161 TIME: 8.960 TIME LEFT: 22.46H GRAD.: 77.549 HEAT: 178.8845 CYCLE: 162 TIME: 9.013 TIME LEFT: 22.46H GRAD.: 33.281 HEAT: 178.6103 CYCLE: 163 TIME: 9.062 TIME LEFT: 22.45H GRAD.: 31.686 HEAT: 178.4831 CYCLE: 164 TIME: 9.019 TIME LEFT: 22.45H GRAD.: 31.082 HEAT: 178.3121 CYCLE: 165 TIME: 9.034 TIME LEFT: 22.45H GRAD.: 29.054 HEAT: 178.1648 CYCLE: 166 TIME: 9.073 TIME LEFT: 22.45H GRAD.: 31.330 HEAT: 178.0312 CYCLE: 167 TIME: 15.525 TIME LEFT: 22.44H GRAD.: 47.524 HEAT: 177.8982 CYCLE: 168 TIME: 9.048 TIME LEFT: 22.44H GRAD.: 24.270 HEAT: 177.8114 CYCLE: 169 TIME: 9.005 TIME LEFT: 22.44H GRAD.: 19.788 HEAT: 177.7281 CYCLE: 170 TIME: 9.040 TIME LEFT: 22.44H GRAD.: 19.881 HEAT: 177.6730 CYCLE: 171 TIME: 8.998 TIME LEFT: 22.43H GRAD.: 18.147 HEAT: 177.6331 CYCLE: 172 TIME: 15.608 TIME LEFT: 22.43H GRAD.: 17.422 HEAT: 177.5843 CYCLE: 173 TIME: 15.641 TIME LEFT: 22.42H GRAD.: 22.328 HEAT: 177.5551 CYCLE: 174 TIME: 9.104 TIME LEFT: 22.42H GRAD.: 13.260 HEAT: 177.5353 CYCLE: 175 TIME: 8.987 TIME LEFT: 22.42H GRAD.: 19.980 HEAT: 177.5141 CYCLE: 176 TIME: 15.836 TIME LEFT: 22.41H GRAD.: 24.477 HEAT: 177.4870 CYCLE: 177 TIME: 15.678 TIME LEFT: 22.41H GRAD.: 13.915 HEAT: 177.4549 CYCLE: 178 TIME: 15.869 TIME LEFT: 22.41H GRAD.: 23.591 HEAT: 177.4311 CYCLE: 179 TIME: 8.980 TIME LEFT: 22.40H GRAD.: 12.175 HEAT: 177.4200 CYCLE: 180 TIME: 9.058 TIME LEFT: 22.40H GRAD.: 7.692 HEAT: 177.4091 CYCLE: 181 TIME: 9.024 TIME LEFT: 22.40H GRAD.: 10.014 HEAT: 177.4016 CYCLE: 182 TIME: 15.781 TIME LEFT: 22.39H GRAD.: 11.416 HEAT: 177.3921 CYCLE: 183 TIME: 15.904 TIME LEFT: 22.39H GRAD.: 9.919 HEAT: 177.3829 CYCLE: 184 TIME: 9.186 TIME LEFT: 22.39H GRAD.: 7.235 HEAT: 177.3774 CYCLE: 185 TIME: 15.759 TIME LEFT: 22.38H GRAD.: 7.368 HEAT: 177.3713 CYCLE: 186 TIME: 15.766 TIME LEFT: 22.38H GRAD.: 8.459 HEAT: 177.3666 CYCLE: 187 TIME: 15.757 TIME LEFT: 22.37H GRAD.: 8.734 HEAT: 177.3617 CYCLE: 188 TIME: 15.690 TIME LEFT: 22.37H GRAD.: 6.577 HEAT: 177.3562 CYCLE: 189 TIME: 15.661 TIME LEFT: 22.37H GRAD.: 9.199 HEAT: 177.3513 CYCLE: 190 TIME: 15.875 TIME LEFT: 22.36H GRAD.: 6.209 HEAT: 177.3471 CYCLE: 191 TIME: 15.929 TIME LEFT: 22.36H GRAD.: 8.384 HEAT: 177.3425 CYCLE: 192 TIME: 22.506 TIME LEFT: 22.35H GRAD.: 7.146 HEAT: 177.3361 CYCLE: 193 TIME: 15.721 TIME LEFT: 22.35H GRAD.: 6.319 HEAT: 177.3305 CYCLE: 194 TIME: 15.759 TIME LEFT: 22.34H GRAD.: 6.407 HEAT: 177.3250 CYCLE: 195 TIME: 15.697 TIME LEFT: 22.34H GRAD.: 5.602 HEAT: 177.3206 CYCLE: 196 TIME: 15.769 TIME LEFT: 22.33H GRAD.: 7.181 HEAT: 177.3164 CYCLE: 197 TIME: 16.022 TIME LEFT: 22.33H GRAD.: 4.137 HEAT: 177.3132 CYCLE: 198 TIME: 15.835 TIME LEFT: 22.32H GRAD.: 5.478 HEAT: 177.3104 CYCLE: 199 TIME: 22.642 TIME LEFT: 22.32H GRAD.: 4.572 HEAT: 177.3074 CYCLE: 200 TIME: 15.680 TIME LEFT: 22.31H GRAD.: 3.383 HEAT: 177.3055 CYCLE: 201 TIME: 15.713 TIME LEFT: 22.31H GRAD.: 5.422 HEAT: 177.3037 CYCLE: 202 TIME: 15.742 TIME LEFT: 22.30H GRAD.: 3.595 HEAT: 177.3023 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=3.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Sat Jul 19 22:45:49 1997 FINAL HEAT OF FORMATION = 177.30138 KCAL = 741.82897 KJ TOTAL ENERGY = -7551.55449 EV ELECTRONIC ENERGY = -90980.33765 EV POINT GROUP: C2 CORE-CORE REPULSION = 83428.78316 EV GRADIENT NORM = 2.74778 IONIZATION POTENTIAL = 7.34037 NO. OF FILLED LEVELS = 124 MOLECULAR WEIGHT = 704.733 SCF CALCULATIONS = 475 COMPUTATION TIME = 1 HOURS 42 MINUTES AND 3.243 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.417740 -0.043208 KCAL/ANGSTROM 2 3 C BOND 1.416230 -0.499901 KCAL/ANGSTROM 3 3 C ANGLE 120.224824 -0.070069 KCAL/RADIAN 4 4 C BOND 1.434947 0.194378 KCAL/ANGSTROM 5 4 C ANGLE 119.724228 0.172380 KCAL/RADIAN 6 4 C DIHEDRAL 3.179583 -0.516726 KCAL/RADIAN 7 5 C BOND 1.418692 -0.225214 KCAL/ANGSTROM 8 5 C ANGLE 120.052449 -0.192762 KCAL/RADIAN 9 5 C DIHEDRAL -0.545490 -0.010871 KCAL/RADIAN 10 6 C BOND 1.416586 -0.450093 KCAL/ANGSTROM 11 6 C ANGLE 120.037358 -1.419200 KCAL/RADIAN 12 6 C DIHEDRAL -2.897111 -0.058662 KCAL/RADIAN 13 7 C BOND 1.398797 -0.015344 KCAL/ANGSTROM 14 7 C ANGLE 119.926515 0.062852 KCAL/RADIAN 15 7 C DIHEDRAL 175.685732 -0.019682 KCAL/RADIAN 16 8 C BOND 1.423544 -0.015185 KCAL/ANGSTROM 17 8 C ANGLE 119.756168 -0.198432 KCAL/RADIAN 18 8 C DIHEDRAL 3.333287 0.111321 KCAL/RADIAN 19 9 C BOND 1.387158 -0.028564 KCAL/ANGSTROM 20 9 C ANGLE 120.038267 -0.044650 KCAL/RADIAN 21 9 C DIHEDRAL 3.330438 -0.017344 KCAL/RADIAN 22 10 C BOND 1.414542 0.067981 KCAL/ANGSTROM 23 10 C ANGLE 119.839316 -0.959771 KCAL/RADIAN 24 10 C DIHEDRAL 182.518405 0.083627 KCAL/RADIAN 25 11 C BOND 1.420119 -0.048161 KCAL/ANGSTROM 26 11 C ANGLE 119.490218 -0.318483 KCAL/RADIAN 27 11 C DIHEDRAL -4.667664 0.149810 KCAL/RADIAN 28 12 C BOND 1.392234 0.041190 KCAL/ANGSTROM 29 12 C ANGLE 120.334666 -0.040925 KCAL/RADIAN 30 12 C DIHEDRAL 1.948248 0.109578 KCAL/RADIAN 31 13 C BOND 1.400368 -0.029594 KCAL/ANGSTROM 32 13 C ANGLE 120.102404 -0.142772 KCAL/RADIAN 33 13 C DIHEDRAL 178.097764 -0.343324 KCAL/RADIAN 34 14 C BOND 1.430462 -0.063228 KCAL/ANGSTROM 35 14 C ANGLE 120.054697 0.183149 KCAL/RADIAN 36 14 C DIHEDRAL -0.472841 -0.074492 KCAL/RADIAN 37 15 C BOND 1.417923 0.010292 KCAL/ANGSTROM 38 15 C ANGLE 119.867418 -0.062096 KCAL/RADIAN 39 15 C DIHEDRAL 0.586775 -0.046960 KCAL/RADIAN 40 16 C BOND 1.399130 -0.096549 KCAL/ANGSTROM 41 16 C ANGLE 119.830058 -0.203665 KCAL/RADIAN 42 16 C DIHEDRAL 175.538291 0.028776 KCAL/RADIAN 43 17 C BOND 1.423080 -0.556159 KCAL/ANGSTROM 44 17 C ANGLE 119.846667 0.119287 KCAL/RADIAN 45 17 C DIHEDRAL 3.227865 -0.093994 KCAL/RADIAN 46 18 C BOND 1.387239 -0.025749 KCAL/ANGSTROM 47 18 C ANGLE 120.006031 0.025497 KCAL/RADIAN 48 18 C DIHEDRAL 3.319405 -0.190475 KCAL/RADIAN 49 19 C BOND 1.413926 -0.132166 KCAL/ANGSTROM 50 19 C ANGLE 120.035445 0.317141 KCAL/RADIAN 51 19 C DIHEDRAL 182.803558 0.192642 KCAL/RADIAN 52 20 C BOND 1.420417 0.015572 KCAL/ANGSTROM 53 20 C ANGLE 119.372271 -0.629134 KCAL/RADIAN 54 20 C DIHEDRAL -4.301077 0.258227 KCAL/RADIAN 55 21 C BOND 1.391792 -0.355620 KCAL/ANGSTROM 56 21 C ANGLE 120.375237 -0.006831 KCAL/RADIAN 57 21 C DIHEDRAL 1.607976 -0.044288 KCAL/RADIAN 58 22 C BOND 1.400586 0.054073 KCAL/ANGSTROM 59 22 C ANGLE 120.111831 -0.047766 KCAL/RADIAN 60 22 C DIHEDRAL 178.108086 -0.178997 KCAL/RADIAN 61 23 C BOND 1.430500 0.029209 KCAL/ANGSTROM 62 23 C ANGLE 120.036300 -0.018578 KCAL/RADIAN 63 23 C DIHEDRAL -0.876832 -0.203589 KCAL/RADIAN 64 24 C BOND 1.418059 -0.060230 KCAL/ANGSTROM 65 24 C ANGLE 119.856371 0.053477 KCAL/RADIAN 66 24 C DIHEDRAL 0.750220 -0.044504 KCAL/RADIAN 67 25 C BOND 1.447470 -0.023120 KCAL/ANGSTROM 68 25 C ANGLE 118.611119 0.081094 KCAL/RADIAN 69 25 C DIHEDRAL 185.013828 0.029198 KCAL/RADIAN 70 26 C BOND 1.362096 -0.092904 KCAL/ANGSTROM 71 26 C ANGLE 120.631380 0.297487 KCAL/RADIAN 72 26 C DIHEDRAL -4.952850 0.437538 KCAL/RADIAN 73 27 C BOND 1.441436 -0.040532 KCAL/ANGSTROM 74 27 C ANGLE 121.268501 -0.115890 KCAL/RADIAN 75 27 C DIHEDRAL 0.842073 -0.098838 KCAL/RADIAN 76 28 C BOND 1.517243 0.210767 KCAL/ANGSTROM 77 28 C ANGLE 120.172293 0.031994 KCAL/RADIAN 78 28 C DIHEDRAL 167.616117 0.137041 KCAL/RADIAN 79 29 C BOND 1.516976 -0.023396 KCAL/ANGSTROM 80 29 C ANGLE 110.404711 -0.023678 KCAL/RADIAN 81 29 C DIHEDRAL 29.881439 -0.114502 KCAL/RADIAN 82 30 C BOND 1.338513 -0.238073 KCAL/ANGSTROM 83 30 C ANGLE 121.897811 0.093668 KCAL/RADIAN 84 30 C DIHEDRAL -26.245464 -0.006704 KCAL/RADIAN 85 31 C BOND 1.457973 -0.113478 KCAL/ANGSTROM 86 31 C ANGLE 118.712009 0.083217 KCAL/RADIAN 87 31 C DIHEDRAL 3.040152 -0.004600 KCAL/RADIAN 88 32 C BOND 1.349406 -0.355445 KCAL/ANGSTROM 89 32 C ANGLE 121.215518 -0.167105 KCAL/RADIAN 90 32 C DIHEDRAL -6.891737 -0.051285 KCAL/RADIAN 91 33 C BOND 1.446330 0.109198 KCAL/ANGSTROM 92 33 C ANGLE 121.138020 -0.143517 KCAL/RADIAN 93 33 C DIHEDRAL 182.841823 0.015563 KCAL/RADIAN 94 34 C BOND 1.454999 0.131745 KCAL/ANGSTROM 95 34 C ANGLE 117.157407 -0.083593 KCAL/RADIAN 96 34 C DIHEDRAL 3.149804 0.067305 KCAL/RADIAN 97 35 C BOND 1.344682 -0.078288 KCAL/ANGSTROM 98 35 C ANGLE 121.953176 -0.008473 KCAL/RADIAN 99 35 C DIHEDRAL -1.360064 0.019665 KCAL/RADIAN 100 36 C BOND 1.408489 0.105901 KCAL/ANGSTROM 101 36 C ANGLE 120.072098 -0.205175 KCAL/RADIAN 102 36 C DIHEDRAL -0.091494 -0.000074 KCAL/RADIAN 103 37 C BOND 1.438574 0.044492 KCAL/ANGSTROM 104 37 C ANGLE 119.130766 -0.058366 KCAL/RADIAN 105 37 C DIHEDRAL 1.559598 -0.008138 KCAL/RADIAN 106 38 C BOND 1.407861 0.031709 KCAL/ANGSTROM 107 38 C ANGLE 120.287983 0.352645 KCAL/RADIAN 108 38 C DIHEDRAL 180.634326 0.068149 KCAL/RADIAN 109 39 C BOND 1.407268 0.130312 KCAL/ANGSTROM 110 39 C ANGLE 118.772368 0.087649 KCAL/RADIAN 111 39 C DIHEDRAL -1.003947 0.031387 KCAL/RADIAN 112 40 C BOND 1.382533 0.018223 KCAL/ANGSTROM 113 40 C ANGLE 120.989934 -0.041616 KCAL/RADIAN 114 40 C DIHEDRAL 1.165156 0.051582 KCAL/RADIAN 115 41 C BOND 1.447510 -0.063971 KCAL/ANGSTROM 116 41 C ANGLE 118.697598 0.092560 KCAL/RADIAN 117 41 C DIHEDRAL 5.958942 0.133991 KCAL/RADIAN 118 42 C BOND 1.361988 -0.106290 KCAL/ANGSTROM 119 42 C ANGLE 120.552520 0.052112 KCAL/RADIAN 120 42 C DIHEDRAL -5.654894 0.000948 KCAL/RADIAN 121 43 C BOND 1.517059 0.090187 KCAL/ANGSTROM 122 43 C ANGLE 120.060029 -0.589266 KCAL/RADIAN 123 43 C DIHEDRAL 167.566337 -0.034531 KCAL/RADIAN 124 44 C BOND 1.517313 0.111258 KCAL/ANGSTROM 125 44 C ANGLE 110.428656 0.066347 KCAL/RADIAN 126 44 C DIHEDRAL 30.496704 -0.010063 KCAL/RADIAN 127 45 C BOND 1.338776 0.018192 KCAL/ANGSTROM 128 45 C ANGLE 121.715196 -0.487335 KCAL/RADIAN 129 45 C DIHEDRAL -26.639470 0.047979 KCAL/RADIAN 130 46 C BOND 1.457686 -0.320930 KCAL/ANGSTROM 131 46 C ANGLE 118.635871 0.057107 KCAL/RADIAN 132 46 C DIHEDRAL 2.854182 -0.166732 KCAL/RADIAN 133 47 C BOND 1.349743 0.114426 KCAL/ANGSTROM 134 47 C ANGLE 121.288996 0.203841 KCAL/RADIAN 135 47 C DIHEDRAL -6.810342 -0.147141 KCAL/RADIAN 136 48 C BOND 1.446352 0.026561 KCAL/ANGSTROM 137 48 C ANGLE 121.138303 0.010746 KCAL/RADIAN 138 48 C DIHEDRAL 182.926526 0.095408 KCAL/RADIAN 139 49 C BOND 1.454864 0.002795 KCAL/ANGSTROM 140 49 C ANGLE 117.156207 0.047657 KCAL/RADIAN 141 49 C DIHEDRAL 3.125232 0.168628 KCAL/RADIAN 142 50 C BOND 1.344810 -0.002710 KCAL/ANGSTROM 143 50 C ANGLE 121.941553 0.043427 KCAL/RADIAN 144 50 C DIHEDRAL -1.440786 -0.019705 KCAL/RADIAN 145 51 C BOND 1.408218 -0.060688 KCAL/ANGSTROM 146 51 C ANGLE 120.092590 0.210324 KCAL/RADIAN 147 51 C DIHEDRAL 0.054830 0.056028 KCAL/RADIAN 148 52 C BOND 1.438498 -0.024162 KCAL/ANGSTROM 149 52 C ANGLE 119.134004 0.117321 KCAL/RADIAN 150 52 C DIHEDRAL 1.391178 0.010781 KCAL/RADIAN 151 53 C BOND 1.407998 0.309581 KCAL/ANGSTROM 152 53 C ANGLE 118.830215 -0.020662 KCAL/RADIAN 153 53 C DIHEDRAL 180.336030 -0.065999 KCAL/RADIAN 154 54 C BOND 1.382368 -0.096181 KCAL/ANGSTROM 155 54 C ANGLE 121.041147 -0.062514 KCAL/RADIAN 156 54 C DIHEDRAL -1.118242 -0.097633 KCAL/RADIAN 157 55 H BOND 1.097141 0.002382 KCAL/ANGSTROM 158 55 H ANGLE 118.039991 0.003899 KCAL/RADIAN 159 55 H DIHEDRAL 181.243414 -0.005172 KCAL/RADIAN 160 56 H BOND 1.096672 0.002739 KCAL/ANGSTROM 161 56 H ANGLE 116.926009 0.011906 KCAL/RADIAN 162 56 H DIHEDRAL 182.042392 -0.014204 KCAL/RADIAN 163 57 H BOND 1.094889 0.001555 KCAL/ANGSTROM 164 57 H ANGLE 121.661828 0.010616 KCAL/RADIAN 165 57 H DIHEDRAL 176.330588 0.003922 KCAL/RADIAN 166 58 H BOND 1.095881 -0.000322 KCAL/ANGSTROM 167 58 H ANGLE 116.294344 0.060205 KCAL/RADIAN 168 58 H DIHEDRAL 175.131905 0.002413 KCAL/RADIAN 169 59 H BOND 1.096532 0.000063 KCAL/ANGSTROM 170 59 H ANGLE 117.138393 0.009205 KCAL/RADIAN 171 59 H DIHEDRAL 178.631923 -0.004178 KCAL/RADIAN 172 60 H BOND 1.096518 -0.003408 KCAL/ANGSTROM 173 60 H ANGLE 120.812390 -0.057392 KCAL/RADIAN 174 60 H DIHEDRAL 180.679700 0.006819 KCAL/RADIAN 175 61 H BOND 1.097200 -0.001592 KCAL/ANGSTROM 176 61 H ANGLE 120.582294 0.002985 KCAL/RADIAN 177 61 H DIHEDRAL 180.862455 -0.029699 KCAL/RADIAN 178 62 H BOND 1.096334 0.007796 KCAL/ANGSTROM 179 62 H ANGLE 119.064820 0.002622 KCAL/RADIAN 180 62 H DIHEDRAL 180.268358 -0.037035 KCAL/RADIAN 181 63 H BOND 1.096344 0.001027 KCAL/ANGSTROM 182 63 H ANGLE 119.879464 -0.037711 KCAL/RADIAN 183 63 H DIHEDRAL 180.462606 0.047042 KCAL/RADIAN 184 64 H BOND 1.097205 0.005029 KCAL/ANGSTROM 185 64 H ANGLE 118.013308 -0.026606 KCAL/RADIAN 186 64 H DIHEDRAL 181.480040 0.004398 KCAL/RADIAN 187 65 H BOND 1.096717 -0.006560 KCAL/ANGSTROM 188 65 H ANGLE 116.884863 -0.007722 KCAL/RADIAN 189 65 H DIHEDRAL 182.065851 0.003158 KCAL/RADIAN 190 66 H BOND 1.094739 -0.004951 KCAL/ANGSTROM 191 66 H ANGLE 121.732695 -0.080774 KCAL/RADIAN 192 66 H DIHEDRAL 176.397676 0.004125 KCAL/RADIAN 193 67 H BOND 1.095867 -0.007853 KCAL/ANGSTROM 194 67 H ANGLE 116.271472 0.005715 KCAL/RADIAN 195 67 H DIHEDRAL 175.251788 0.002376 KCAL/RADIAN 196 68 H BOND 1.096525 0.000378 KCAL/ANGSTROM 197 68 H ANGLE 117.153272 0.006488 KCAL/RADIAN 198 68 H DIHEDRAL 178.685518 -0.024906 KCAL/RADIAN 199 69 H BOND 1.096517 -0.001057 KCAL/ANGSTROM 200 69 H ANGLE 120.837178 -0.001074 KCAL/RADIAN 201 69 H DIHEDRAL 180.535209 -0.028786 KCAL/RADIAN 202 70 H BOND 1.097203 0.002828 KCAL/ANGSTROM 203 70 H ANGLE 120.584759 0.002408 KCAL/RADIAN 204 70 H DIHEDRAL 180.872782 0.013565 KCAL/RADIAN 205 71 H BOND 1.096310 -0.000676 KCAL/ANGSTROM 206 71 H ANGLE 119.063557 -0.004704 KCAL/RADIAN 207 71 H DIHEDRAL 180.411621 0.040615 KCAL/RADIAN 208 72 H BOND 1.096309 0.001743 KCAL/ANGSTROM 209 72 H ANGLE 119.893897 -0.005731 KCAL/RADIAN 210 72 H DIHEDRAL 180.312902 0.014606 KCAL/RADIAN 211 73 F BOND 2.350815 0.013476 KCAL/ANGSTROM 212 73 F ANGLE 34.183766 -0.093030 KCAL/RADIAN 213 73 F DIHEDRAL 116.689488 -0.033080 KCAL/RADIAN 214 74 F BOND 1.388259 0.080973 KCAL/ANGSTROM 215 74 F ANGLE 107.920327 -0.035886 KCAL/RADIAN 216 74 F DIHEDRAL 81.088568 -0.005463 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 1.41774 * 1 3 C 1.41623 * 120.22482 * 2 1 4 C 1.43495 * 119.72423 * 3.17958 * 3 2 1 5 C 1.41869 * 120.05245 * -0.54549 * 4 3 2 6 C 1.41659 * 120.03736 * -2.89711 * 5 4 3 7 C 1.39880 * 119.92651 * 175.68573 * 1 2 3 8 C 1.42354 * 119.75617 * 3.33329 * 7 1 2 9 C 1.38716 * 120.03827 * 3.33044 * 8 7 1 10 C 1.41454 * 119.83932 * -177.48159 * 2 3 4 11 C 1.42012 * 119.49022 * -4.66766 * 10 2 3 12 C 1.39223 * 120.33467 * 1.94825 * 11 10 2 13 C 1.40037 * 120.10240 * 178.09776 * 3 4 5 14 C 1.43046 * 120.05470 * -0.47284 * 13 3 4 15 C 1.41792 * 119.86742 * 0.58677 * 14 13 3 16 C 1.39913 * 119.83006 * 175.53829 * 4 5 6 17 C 1.42308 * 119.84667 * 3.22786 * 16 4 5 18 C 1.38724 * 120.00603 * 3.31940 * 17 16 4 19 C 1.41393 * 120.03545 * -177.19644 * 5 6 1 20 C 1.42042 * 119.37227 * -4.30108 * 19 5 6 21 C 1.39179 * 120.37524 * 1.60798 * 20 19 5 22 C 1.40059 * 120.11183 * 178.10809 * 6 1 2 23 C 1.43050 * 120.03630 * -0.87683 * 22 6 1 24 C 1.41806 * 119.85637 * 0.75022 * 23 22 6 25 C 1.44747 * 118.61112 * -174.98617 * 8 7 1 26 C 1.36210 * 120.63138 * -4.95285 * 25 8 7 27 C 1.44144 * 121.26850 * 0.84207 * 26 25 8 28 C 1.51724 * 120.17229 * 167.61612 * 9 8 7 29 C 1.51698 * 110.40471 * 29.88144 * 28 9 8 30 C 1.33851 * 121.89781 * -26.24546 * 29 28 9 31 C 1.45797 * 118.71201 * 3.04015 * 11 10 9 32 C 1.34941 * 121.21552 * -6.89174 * 31 11 10 33 C 1.44633 * 121.13802 * -177.15818 * 12 11 10 34 C 1.45500 * 117.15741 * 3.14980 * 33 12 11 35 C 1.34468 * 121.95318 * -1.36006 * 34 33 12 36 C 1.40849 * 120.07210 * -0.09149 * 14 13 12 37 C 1.43857 * 119.13077 * 1.55960 * 36 14 13 38 C 1.40786 * 120.28798 * -179.36567 * 15 14 13 39 C 1.40727 * 118.77237 * -1.00395 * 38 15 14 40 C 1.38253 * 120.98993 * 1.16516 * 39 38 15 41 C 1.44751 * 118.69760 * 5.95894 * 17 16 15 42 C 1.36199 * 120.55252 * -5.65489 * 41 17 16 43 C 1.51706 * 120.06003 * 167.56634 * 18 17 16 44 C 1.51731 * 110.42866 * 30.49670 * 43 18 17 45 C 1.33878 * 121.71520 * -26.63947 * 44 43 18 46 C 1.45769 * 118.63587 * 2.85418 * 20 19 18 47 C 1.34974 * 121.28900 * -6.81034 * 46 20 19 48 C 1.44635 * 121.13830 * -177.07347 * 21 20 19 49 C 1.45486 * 117.15621 * 3.12523 * 48 21 20 50 C 1.34481 * 121.94155 * -1.44079 * 49 48 21 51 C 1.40822 * 120.09259 * 0.05483 * 23 22 21 52 C 1.43850 * 119.13400 * 1.39118 * 51 23 22 53 C 1.40800 * 118.83021 * -179.66397 * 51 23 22 54 C 1.38237 * 121.04115 * -1.11824 * 53 51 23 55 H 1.09714 * 118.03999 * -178.75659 * 26 27 25 56 H 1.09667 * 116.92601 * -177.95761 * 30 25 29 57 H 1.09489 * 121.66183 * 176.33059 * 29 30 28 58 H 1.09588 * 116.29434 * 175.13190 * 32 28 31 59 H 1.09653 * 117.13839 * 178.63192 * 35 31 34 60 H 1.09652 * 120.81239 * -179.32030 * 34 35 33 61 H 1.09720 * 120.58229 * -179.13754 * 37 33 36 62 H 1.09633 * 119.06482 * -179.73164 * 40 36 39 63 H 1.09634 * 119.87946 * -179.53739 * 39 40 38 64 H 1.09721 * 118.01331 * -178.51996 * 42 38 41 65 H 1.09672 * 116.88486 * -177.93415 * 45 41 44 66 H 1.09474 * 121.73269 * 176.39768 * 44 45 43 67 H 1.09587 * 116.27147 * 175.25179 * 47 43 46 68 H 1.09652 * 117.15327 * 178.68552 * 50 46 49 69 H 1.09652 * 120.83718 * -179.46479 * 49 50 48 70 H 1.09720 * 120.58476 * -179.12722 * 52 48 51 71 H 1.09631 * 119.06356 * -179.58838 * 53 51 54 72 H 1.09631 * 119.89390 * -179.68710 * 54 53 27 73 F 2.35082 * 34.18377 * 116.68949 * 9 28 29 74 F 1.38826 * 107.92033 * 81.08857 * 43 18 7 MOLECULAR POINT GROUP : C2 EIGENVALUES -45.03778 -42.82954 -42.65557 -40.07283 -39.99246 -39.17496 -37.51269 -36.57312 -35.75841 -35.62268 -34.13916 -34.07799 -31.98247 -31.91234 -31.49449 -31.20665 -30.97210 -29.43238 -28.36774 -28.10952 -27.94886 -27.90892 -27.82712 -26.37069 -26.14470 -25.82654 -25.59014 -24.27938 -23.51478 -23.39943 -23.20055 -23.04272 -22.64725 -22.56980 -22.44872 -21.43426 -21.36612 -20.92443 -20.58439 -20.50348 -20.34386 -20.21505 -19.85498 -19.64367 -19.38703 -19.36334 -18.21385 -18.15375 -18.14838 -18.06974 -18.00745 -17.90743 -17.85419 -17.77355 -17.75109 -17.21429 -17.13878 -17.01737 -16.93362 -16.59976 -16.48357 -16.47482 -16.28009 -16.21257 -16.14400 -15.87841 -15.78613 -15.64950 -15.61607 -15.57808 -15.38721 -15.35235 -15.28814 -15.19552 -15.17171 -15.12658 -14.96733 -14.96054 -14.92334 -14.87306 -14.63364 -14.47220 -14.35456 -14.30594 -14.26610 -14.15976 -14.02550 -13.94886 -13.84834 -13.78450 -13.75855 -13.59009 -13.49823 -13.40551 -13.36755 -13.08023 -12.98694 -12.91100 -12.76946 -12.66580 -12.59154 -12.57180 -12.47506 -12.15988 -12.04706 -11.97774 -11.79440 -11.74937 -11.69813 -11.35133 -11.15746 -10.93980 -10.54037 -10.53806 -10.23551 -10.11463 -9.75431 -9.74965 -9.39192 -9.19652 -8.99641 -8.56383 -8.20550 -7.34037 -2.66476 -1.52600 -1.21290 -1.07390 -0.59039 -0.45345 -0.23513 -0.22712 0.13763 0.26700 0.28758 0.50127 0.72318 0.98533 1.10189 1.23288 1.34546 1.79708 1.88993 2.04076 2.09156 2.33916 2.35983 2.46069 2.51641 2.54713 2.57552 2.58774 2.59251 2.63392 2.63558 2.64921 2.65993 2.66710 2.67798 2.70609 2.72018 2.73765 2.80579 2.85680 2.90380 2.91715 2.96427 3.02688 3.08874 3.10042 3.13198 3.14590 3.16500 3.19053 3.24993 3.30309 3.36810 3.38614 3.39294 3.49605 3.51506 3.57050 3.60345 3.62601 3.64841 3.68232 3.71544 3.72230 3.80237 3.81581 3.94195 3.95430 4.03341 4.12354 4.12885 4.16058 4.19166 4.28326 4.30971 4.39980 4.44771 4.46939 4.49646 4.51909 4.52864 4.53112 4.62193 4.62212 4.66713 4.76101 4.77169 4.78037 4.85646 4.92769 4.93987 4.94365 5.05483 5.07222 5.09420 5.16260 5.16496 5.26330 5.37796 5.38045 5.44496 5.52761 5.54382 5.56116 5.64302 5.64643 5.75207 5.81781 5.90757 5.94845 5.96228 5.98123 6.15504 6.17363 6.24841 6.24929 6.42865 6.44762 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.010060 3.9899 2 C -0.010900 4.0109 3 C 0.000075 3.9999 4 C 0.009632 3.9904 5 C -0.010936 4.0109 6 C -0.000176 4.0002 7 C -0.011596 4.0116 8 C 0.019893 3.9801 9 C -0.096250 4.0962 10 C 0.013167 3.9868 11 C -0.011877 4.0119 12 C 0.004555 3.9954 13 C -0.005091 4.0051 14 C -0.008487 4.0085 15 C -0.002995 4.0030 16 C -0.011784 4.0118 17 C 0.019677 3.9803 18 C -0.096279 4.0963 19 C 0.013545 3.9865 20 C -0.011811 4.0118 21 C 0.004622 3.9954 22 C -0.005271 4.0053 23 C -0.008517 4.0085 24 C -0.002913 4.0029 25 C -0.046129 4.0461 26 C -0.046475 4.0465 27 C -0.036723 4.0367 28 C 0.240237 3.7598 29 C -0.168251 4.1683 30 C -0.056166 4.0562 31 C -0.000833 4.0008 32 C -0.157470 4.1575 33 C -0.032289 4.0323 34 C -0.081318 4.0813 35 C -0.088794 4.0888 36 C -0.026362 4.0264 37 C -0.063334 4.0633 38 C -0.036688 4.0367 39 C -0.078169 4.0782 40 C -0.084638 4.0846 41 C -0.046008 4.0460 42 C -0.046402 4.0464 43 C 0.240069 3.7599 44 C -0.168009 4.1680 45 C -0.056208 4.0562 46 C -0.000983 4.0010 47 C -0.157389 4.1574 48 C -0.032292 4.0323 49 C -0.081466 4.0815 50 C -0.088870 4.0889 51 C -0.026374 4.0264 52 C -0.063444 4.0634 53 C -0.084554 4.0846 54 C -0.078201 4.0782 55 H 0.108350 0.8916 56 H 0.104400 0.8956 57 H 0.114482 0.8855 58 H 0.116895 0.8831 59 H 0.106241 0.8938 60 H 0.104914 0.8951 61 H 0.108849 0.8912 62 H 0.107313 0.8927 63 H 0.106956 0.8930 64 H 0.108296 0.8917 65 H 0.104340 0.8957 66 H 0.114798 0.8852 67 H 0.116876 0.8831 68 H 0.106197 0.8938 69 H 0.104947 0.8951 70 H 0.108875 0.8911 71 H 0.107345 0.8927 72 H 0.106917 0.8931 73 F -0.151906 7.1519 74 F -0.151895 7.1519 DIPOLE X Y Z TOTAL POINT-CHG. -0.072 0.136 -3.435 3.438 HYBRID -0.009 0.013 -0.361 0.362 SUM -0.081 0.148 -3.796 3.800 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4177 0.0000 0.0000 3 C 2.1307 1.2237 0.0000 4 C 1.4137 2.4648 0.0691 5 C -0.0038 2.4642 0.1254 6 C -0.7159 1.2419 0.0517 7 C -0.6978 -1.2089 -0.0912 8 C 0.0189 -2.4386 -0.1119 9 C 1.3991 -2.4403 0.0276 10 C 2.1236 -1.2258 -0.0142 11 C 3.5390 -1.2162 -0.1288 12 C 4.2317 -0.0098 -0.1859 13 C 3.5278 1.2240 -0.0958 14 C 4.2429 2.4623 -0.1351 15 C 3.5352 3.6889 -0.0644 16 C 2.1089 3.6788 0.0480 17 C 1.3953 4.9055 0.1526 18 C 0.0214 4.8947 0.3441 19 C -0.7057 3.6866 0.2363 20 C -2.1250 3.6826 0.1801 21 C -2.8209 2.4842 0.0509 22 C -2.1159 1.2480 0.0119 23 C -2.8345 0.0161 -0.0993 24 C -2.1268 -1.2116 -0.1531 25 C -0.7183 -3.6672 -0.3173 26 C -2.0786 -3.6570 -0.3869 27 C -2.8241 -2.4282 -0.2771 28 C 2.1376 -3.7400 0.2874 29 C 1.3956 -4.9046 -0.3406 30 C 0.0743 -4.8703 -0.5516 31 C 4.2388 -2.4872 -0.2714 32 C 3.5850 -3.6621 -0.1579 33 C 5.6667 0.0210 -0.3638 34 C 6.3403 -1.2551 -0.5501 35 C 5.6721 -2.4219 -0.5317 36 C 5.6457 2.4634 -0.2613 37 C 6.3389 1.2088 -0.3832 38 C 4.2290 4.9129 -0.1158 39 C 5.6325 4.8923 -0.2165 40 C 6.3235 3.6970 -0.2887 41 C 2.1243 6.1480 0.0112 42 C 3.4815 6.1453 -0.1026 43 C -0.7014 6.1698 0.7356 44 C 0.0120 7.3802 0.1626 45 C 1.3238 7.3630 -0.1042 46 C -2.8275 4.9598 0.1722 47 C -2.1682 6.1236 0.3534 48 C -4.2619 2.4654 -0.0709 49 C -4.9408 3.7512 -0.1227 50 C -4.2707 4.9136 -0.0323 51 C -4.2409 0.0230 -0.1716 52 C -4.9364 1.2822 -0.1625 53 C -4.9216 -1.2053 -0.2734 54 C -4.2302 -2.4012 -0.3257 55 H -2.6378 -4.5868 -0.5496 56 H -0.4564 -5.7459 -0.9445 57 H 1.9893 -5.7984 -0.5582 58 H 4.0999 -4.6184 -0.3045 59 H 6.1953 -3.3723 -0.6912 60 H 7.4235 -1.2308 -0.7189 61 H 7.4288 1.2314 -0.5073 62 H 7.4165 3.7023 -0.3733 63 H 6.1795 5.8419 -0.2452 64 H 4.0362 7.0856 -0.2120 65 H 1.8391 8.2649 -0.4560 66 H -0.5900 8.2854 0.0334 67 H -2.6887 7.0870 0.3098 68 H -4.7991 5.8728 -0.0884 69 H -6.0300 3.7385 -0.2482 70 H -6.0303 1.2682 -0.2458 71 H -6.0170 -1.2050 -0.3181 72 H -4.7791 -3.3463 -0.4114 73 F 2.1507 -3.9575 1.6584 74 F -0.6498 6.2828 2.1183 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15120 0.92436 0.92502 0.98935 1.15180 0.92588 0.92716 1.00606 1.15140 0.92691 0.92325 0.99836 1.15178 0.92462 0.92472 0.98925 1.15196 0.92591 0.92770 1.00537 1.15147 0.92680 0.92336 0.99855 1.15327 0.92627 0.92791 1.00415 1.15271 0.92405 0.92404 0.97930 1.18131 0.93859 0.94431 1.03204 1.14995 0.92477 0.92181 0.99030 1.15667 0.92340 0.92764 1.00417 1.15437 0.92792 0.92331 0.98985 1.15275 0.92635 0.92556 1.00044 1.15419 0.93082 0.92286 1.00062 1.15376 0.92389 0.92854 0.99681 1.15338 0.92667 0.92785 1.00389 1.15275 0.92456 0.92375 0.97926 1.18112 0.93941 0.94598 1.02977 1.14958 0.92469 0.92191 0.99028 1.15658 0.92294 0.92754 1.00475 1.15425 0.92735 0.92375 0.99003 1.15294 0.92612 0.92577 1.00043 1.15418 0.93050 0.92325 1.00059 1.15366 0.92357 0.92886 0.99682 1.16427 0.93861 0.93127 1.01198 1.17606 0.93592 0.95854 0.97595 1.16193 0.93856 0.93120 1.00503 1.14579 0.90720 0.90001 0.80676 1.20530 0.96259 0.98389 1.01647 1.17667 0.94330 0.95613 0.98007 1.15975 0.93260 0.92719 0.98129 1.20462 0.95481 0.97715 1.02088 1.16279 0.92755 0.93968 1.00226 1.17887 0.97993 0.92632 0.99620 1.18055 0.93360 0.97534 0.99931 1.16138 0.93099 0.93793 0.99606 1.17682 0.97884 0.91806 0.98961 1.16197 0.93876 0.93054 1.00542 1.17748 0.93550 0.97336 0.99183 1.17783 0.98220 0.92719 0.99742 1.16418 0.93889 0.92938 1.01356 1.17601 0.93611 0.95895 0.97534 1.14588 0.90715 0.90234 0.80456 1.20541 0.96382 0.98108 1.01769 1.17667 0.94289 0.95600 0.98065 1.15980 0.93215 0.92643 0.98260 1.20474 0.95337 0.97775 1.02153 1.16279 0.92683 0.93939 1.00328 1.17890 0.97973 0.92578 0.99705 1.18063 0.93282 0.97567 0.99974 1.16137 0.93060 0.93796 0.99644 1.17684 0.97876 0.91815 0.98970 1.17784 0.98211 0.92753 0.99707 1.17741 0.93532 0.97318 0.99230 0.89165 0.89560 0.88552 0.88311 0.89376 0.89509 0.89115 0.89269 0.89304 0.89170 0.89566 0.88520 0.88312 0.89380 0.89505 0.89113 0.89266 0.89308 1.79550 1.98426 1.96865 1.40349 1.79550 1.98357 1.97967 1.39315 TOTAL CPU TIME: 6123.37 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM