******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Jul 20 00:04:34 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 C 3.35000 * 90.00000 * 90.00000 * 2 1 6 26 C 1.41815 * 90.00000 * 180.00000 * 25 2 1 27 C 1.41815 * 120.00000 * 90.00000 * 26 25 2 28 C 1.41815 * 120.00000 * 0.00000 * 27 26 25 29 C 1.41815 * 120.00000 * 0.00000 * 28 27 26 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 27 31 C 1.41815 * 120.00000 * 180.00000 * 25 26 27 32 C 1.41815 * 120.00000 * 0.00000 * 31 25 26 33 C 1.41815 * 120.00000 * 0.00000 * 32 31 25 34 C 1.41815 * 120.00000 * 180.00000 * 26 27 28 35 C 1.41815 * 120.00000 * 0.00000 * 34 26 27 36 C 1.41815 * 120.00000 * 0.00000 * 35 34 26 37 C 1.41815 * 120.00000 * 180.00000 * 27 28 29 38 C 1.41815 * 120.00000 * 0.00000 * 37 27 28 39 C 1.41815 * 120.00000 * 0.00000 * 38 37 27 40 C 1.41815 * 120.00000 * 180.00000 * 28 29 30 41 C 1.41815 * 120.00000 * 0.00000 * 40 28 29 42 C 1.41815 * 120.00000 * 0.00000 * 41 40 28 43 C 1.41815 * 120.00000 * 180.00000 * 29 30 25 44 C 1.41815 * 120.00000 * 0.00000 * 43 29 30 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 29 46 C 1.41815 * 120.00000 * 180.00000 * 30 25 26 47 C 1.41815 * 120.00000 * 0.00000 * 46 30 25 48 C 1.41815 * 120.00000 * 0.00000 * 47 46 30 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 C 2.1272 1.2282 0.0000 4 C 1.4182 2.4563 0.0000 5 C 0.0000 2.4563 0.0000 6 C -0.7091 1.2282 0.0000 7 C -0.7091 -1.2282 0.0000 8 C 0.0000 -2.4563 0.0000 9 C 1.4182 -2.4563 0.0000 10 C 2.1272 -1.2282 0.0000 11 C 3.5454 -1.2282 0.0000 12 C 4.2545 0.0000 0.0000 13 C 3.5454 1.2282 0.0000 14 C 4.2545 2.4563 0.0000 15 C 3.5454 3.6845 0.0000 16 C 2.1272 3.6845 0.0000 17 C 1.4182 4.9126 0.0000 18 C 0.0000 4.9126 0.0000 19 C -0.7091 3.6845 0.0000 20 C -2.1272 3.6845 0.0000 21 C -2.8363 2.4563 0.0000 22 C -2.1272 1.2282 0.0000 23 C -2.8363 0.0000 0.0000 24 C -2.1272 -1.2282 0.0000 25 C 1.4182 0.0000 3.3500 26 C 2.8363 0.0000 3.3500 27 C 3.5454 1.2282 3.3500 28 C 2.8363 2.4563 3.3500 29 C 1.4182 2.4563 3.3500 30 C 0.7091 1.2282 3.3500 31 C 0.7091 -1.2282 3.3500 32 C 1.4182 -2.4563 3.3500 33 C 2.8363 -2.4563 3.3500 34 C 3.5454 -1.2282 3.3500 35 C 4.9635 -1.2282 3.3500 36 C 5.6726 0.0000 3.3500 37 C 4.9635 1.2282 3.3500 38 C 5.6726 2.4563 3.3500 39 C 4.9635 3.6845 3.3500 40 C 3.5454 3.6845 3.3500 41 C 2.8363 4.9126 3.3500 42 C 1.4182 4.9126 3.3500 43 C 0.7091 3.6845 3.3500 44 C -0.7091 3.6845 3.3500 45 C -1.4182 2.4563 3.3500 46 C -0.7091 1.2282 3.3500 47 C -1.4182 0.0000 3.3500 48 C -0.7091 -1.2282 3.3500 C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C2h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 96 ALL CONVERGERS ARE NOW FORCED ON SHIFT=10, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET CYCLE: 1 TIME: 20.303 TIME LEFT: 23.95H GRAD.: 1346.056 HEAT: 1755.122 CYCLE: 2 TIME: 16.360 TIME LEFT: 23.95H GRAD.: 1306.603 HEAT: 1648.734 CYCLE: 3 TIME: 20.760 TIME LEFT: 23.94H GRAD.: 1152.674 HEAT: 1551.391 CYCLE: 4 TIME: 21.404 TIME LEFT: 23.93H GRAD.: 803.521 HEAT: 1514.356 CYCLE: 5 TIME: 20.489 TIME LEFT: 23.93H GRAD.: 1002.021 HEAT: 1505.339 CYCLE: 6 TIME: 19.291 TIME LEFT: 23.92H GRAD.: 944.897 HEAT: 1495.934 CYCLE: 7 TIME: 15.323 TIME LEFT: 23.92H GRAD.: 790.451 HEAT: 1493.486 CYCLE: 8 TIME: 20.478 TIME LEFT: 23.91H GRAD.: 524.076 HEAT: 1480.003 CYCLE: 9 TIME: 14.040 TIME LEFT: 23.91H GRAD.: 373.929 HEAT: 1478.467 CYCLE: 10 TIME: 11.771 TIME LEFT: 23.91H GRAD.: 315.166 HEAT: 1476.205 CYCLE: 11 TIME: 13.609 TIME LEFT: 23.90H GRAD.: 263.245 HEAT: 1473.972 CYCLE: 12 TIME: 13.132 TIME LEFT: 23.90H GRAD.: 235.730 HEAT: 1472.364 CYCLE: 13 TIME: 13.090 TIME LEFT: 23.89H GRAD.: 210.919 HEAT: 1470.529 CYCLE: 14 TIME: 11.689 TIME LEFT: 23.89H GRAD.: 188.688 HEAT: 1468.249 CYCLE: 15 TIME: 11.023 TIME LEFT: 23.89H GRAD.: 234.438 HEAT: 1466.792 CYCLE: 16 TIME: 19.919 TIME LEFT: 23.88H GRAD.: 294.453 HEAT: 1466.398 CYCLE: 17 TIME: 17.920 TIME LEFT: 23.88H GRAD.: 314.296 HEAT: 1465.269 CYCLE: 18 TIME: 18.222 TIME LEFT: 23.87H GRAD.: 215.348 HEAT: 1463.140 CYCLE: 19 TIME: 14.072 TIME LEFT: 23.87H GRAD.: 213.129 HEAT: 1462.893 CYCLE: 20 TIME: 13.625 TIME LEFT: 23.87H GRAD.: 192.589 HEAT: 1462.501 CYCLE: 21 TIME: 12.119 TIME LEFT: 23.86H GRAD.: 177.548 HEAT: 1461.983 CYCLE: 22 TIME: 13.536 TIME LEFT: 23.86H GRAD.: 172.635 HEAT: 1461.405 CYCLE: 23 TIME: 13.925 TIME LEFT: 23.85H GRAD.: 189.657 HEAT: 1460.542 CYCLE: 24 TIME: 19.309 TIME LEFT: 23.85H GRAD.: 200.094 HEAT: 1458.743 CYCLE: 25 TIME: 13.042 TIME LEFT: 23.85H GRAD.: 213.357 HEAT: 1458.337 CYCLE: 26 TIME: 19.806 TIME LEFT: 23.84H GRAD.: 246.730 HEAT: 1458.193 CYCLE: 27 TIME: 19.092 TIME LEFT: 23.83H GRAD.: 264.310 HEAT: 1458.087 CYCLE: 28 TIME: 17.856 TIME LEFT: 23.83H GRAD.: 266.721 HEAT: 1457.897 CYCLE: 29 TIME: 16.561 TIME LEFT: 23.82H GRAD.: 235.878 HEAT: 1457.590 CYCLE: 30 TIME: 17.833 TIME LEFT: 23.82H GRAD.: 240.543 HEAT: 1457.521 CYCLE: 31 TIME: 12.145 TIME LEFT: 23.82H GRAD.: 124.400 HEAT: 1457.040 CYCLE: 32 TIME: 10.353 TIME LEFT: 23.81H GRAD.: 183.811 HEAT: 1456.471 CYCLE: 33 TIME: 19.684 TIME LEFT: 23.81H GRAD.: 230.127 HEAT: 1455.991 CYCLE: 34 TIME: 14.081 TIME LEFT: 23.80H GRAD.: 199.880 HEAT: 1455.625 CYCLE: 35 TIME: 12.948 TIME LEFT: 23.80H GRAD.: 157.332 HEAT: 1455.213 CYCLE: 36 TIME: 11.572 TIME LEFT: 23.80H GRAD.: 152.649 HEAT: 1454.865 CYCLE: 37 TIME: 12.297 TIME LEFT: 23.79H GRAD.: 159.035 HEAT: 1454.457 CYCLE: 38 TIME: 12.204 TIME LEFT: 23.79H GRAD.: 165.408 HEAT: 1453.991 CYCLE: 39 TIME: 11.455 TIME LEFT: 23.79H GRAD.: 175.375 HEAT: 1453.509 CYCLE: 40 TIME: 10.906 TIME LEFT: 23.78H GRAD.: 181.929 HEAT: 1453.034 CYCLE: 41 TIME: 11.405 TIME LEFT: 23.78H GRAD.: 184.966 HEAT: 1452.259 CYCLE: 42 TIME: 12.063 TIME LEFT: 23.78H GRAD.: 181.158 HEAT: 1451.946 CYCLE: 43 TIME: 18.386 TIME LEFT: 23.77H GRAD.: 191.495 HEAT: 1451.807 CYCLE: 44 TIME: 18.479 TIME LEFT: 23.77H GRAD.: 207.138 HEAT: 1451.750 CYCLE: 45 TIME: 17.130 TIME LEFT: 23.76H GRAD.: 222.346 HEAT: 1451.617 CYCLE: 46 TIME: 17.555 TIME LEFT: 23.76H GRAD.: 212.539 HEAT: 1451.531 CYCLE: 47 TIME: 10.859 TIME LEFT: 23.75H GRAD.: 62.221 HEAT: 1450.675 CYCLE: 48 TIME: 16.491 TIME LEFT: 23.75H GRAD.: 111.199 HEAT: 1450.570 CYCLE: 49 TIME: 19.083 TIME LEFT: 23.74H GRAD.: 140.462 HEAT: 1450.526 CYCLE: 50 TIME: 17.423 TIME LEFT: 23.74H GRAD.: 167.354 HEAT: 1450.445 CYCLE: 51 TIME: 19.528 TIME LEFT: 23.73H GRAD.: 173.364 HEAT: 1450.440 CYCLE: 52 TIME: 16.732 TIME LEFT: 23.73H GRAD.: 208.575 HEAT: 1450.366 CYCLE: 53 TIME: 16.209 TIME LEFT: 23.73H GRAD.: 145.600 HEAT: 1450.141 CYCLE: 54 TIME: 18.486 TIME LEFT: 23.72H GRAD.: 153.489 HEAT: 1450.132 CYCLE: 55 TIME: 17.079 TIME LEFT: 23.72H GRAD.: 157.776 HEAT: 1450.122 CYCLE: 56 TIME: 16.726 TIME LEFT: 23.71H GRAD.: 131.290 HEAT: 1450.015 CYCLE: 57 TIME: 18.577 TIME LEFT: 23.71H GRAD.: 150.105 HEAT: 1449.998 CYCLE: 58 TIME: 16.130 TIME LEFT: 23.70H GRAD.: 145.428 HEAT: 1449.917 CYCLE: 59 TIME: 10.381 TIME LEFT: 23.70H GRAD.: 56.920 HEAT: 1449.603 CYCLE: 60 TIME: 10.213 TIME LEFT: 23.70H GRAD.: 66.089 HEAT: 1449.401 CYCLE: 61 TIME: 9.051 TIME LEFT: 23.69H GRAD.: 88.149 HEAT: 1449.108 CYCLE: 62 TIME: 17.480 TIME LEFT: 23.69H GRAD.: 105.399 HEAT: 1449.064 CYCLE: 63 TIME: 19.987 TIME LEFT: 23.68H GRAD.: 128.851 HEAT: 1449.043 CYCLE: 64 TIME: 18.948 TIME LEFT: 23.68H GRAD.: 142.387 HEAT: 1449.028 CYCLE: 65 TIME: 19.316 TIME LEFT: 23.67H GRAD.: 151.745 HEAT: 1449.010 CYCLE: 66 TIME: 16.974 TIME LEFT: 23.67H GRAD.: 163.842 HEAT: 1448.978 CYCLE: 67 TIME: 13.195 TIME LEFT: 23.66H GRAD.: 52.636 HEAT: 1448.817 CYCLE: 68 TIME: 18.294 TIME LEFT: 23.66H GRAD.: 69.114 HEAT: 1448.768 CYCLE: 69 TIME: 12.736 TIME LEFT: 23.66H GRAD.: 79.864 HEAT: 1448.738 CYCLE: 70 TIME: 13.907 TIME LEFT: 23.65H GRAD.: 85.944 HEAT: 1448.683 CYCLE: 71 TIME: 13.811 TIME LEFT: 23.65H GRAD.: 81.059 HEAT: 1448.649 CYCLE: 72 TIME: 12.777 TIME LEFT: 23.64H GRAD.: 84.379 HEAT: 1448.622 CYCLE: 73 TIME: 13.904 TIME LEFT: 23.64H GRAD.: 83.742 HEAT: 1448.551 CYCLE: 74 TIME: 13.970 TIME LEFT: 23.64H GRAD.: 98.106 HEAT: 1448.472 CYCLE: 75 TIME: 12.833 TIME LEFT: 23.63H GRAD.: 111.442 HEAT: 1448.428 CYCLE: 76 TIME: 12.899 TIME LEFT: 23.63H GRAD.: 109.386 HEAT: 1448.322 CYCLE: 77 TIME: 13.899 TIME LEFT: 23.63H GRAD.: 89.692 HEAT: 1448.179 CYCLE: 78 TIME: 12.177 TIME LEFT: 23.62H GRAD.: 104.786 HEAT: 1448.017 CYCLE: 79 TIME: 13.310 TIME LEFT: 23.62H GRAD.: 102.807 HEAT: 1447.889 CYCLE: 80 TIME: 12.724 TIME LEFT: 23.61H GRAD.: 94.671 HEAT: 1447.768 CYCLE: 81 TIME: 11.433 TIME LEFT: 23.61H GRAD.: 80.875 HEAT: 1447.672 CYCLE: 82 TIME: 11.439 TIME LEFT: 23.61H GRAD.: 90.123 HEAT: 1447.544 CYCLE: 83 TIME: 12.054 TIME LEFT: 23.60H GRAD.: 73.419 HEAT: 1447.402 CYCLE: 84 TIME: 11.263 TIME LEFT: 23.60H GRAD.: 72.083 HEAT: 1447.282 CYCLE: 85 TIME: 11.446 TIME LEFT: 23.60H GRAD.: 78.725 HEAT: 1447.114 CYCLE: 86 TIME: 10.856 TIME LEFT: 23.60H GRAD.: 89.668 HEAT: 1446.896 CYCLE: 87 TIME: 10.261 TIME LEFT: 23.59H GRAD.: 79.839 HEAT: 1446.566 CYCLE: 88 TIME: 10.915 TIME LEFT: 23.59H GRAD.: 63.826 HEAT: 1446.443 CYCLE: 89 TIME: 11.455 TIME LEFT: 23.59H GRAD.: 58.734 HEAT: 1446.337 CYCLE: 90 TIME: 11.439 TIME LEFT: 23.58H GRAD.: 54.710 HEAT: 1446.205 CYCLE: 91 TIME: 10.227 TIME LEFT: 23.58H GRAD.: 82.980 HEAT: 1445.964 CYCLE: 92 TIME: 10.158 TIME LEFT: 23.58H GRAD.: 84.928 HEAT: 1445.847 CYCLE: 93 TIME: 10.259 TIME LEFT: 23.57H GRAD.: 78.025 HEAT: 1445.684 CYCLE: 94 TIME: 22.933 TIME LEFT: 23.57H GRAD.: 83.472 HEAT: 1445.676 CYCLE: 95 TIME: 19.902 TIME LEFT: 23.56H GRAD.: 96.985 HEAT: 1445.667 CYCLE: 96 TIME: 18.058 TIME LEFT: 23.56H GRAD.: 108.338 HEAT: 1445.647 CYCLE: 97 TIME: 17.477 TIME LEFT: 23.55H GRAD.: 116.523 HEAT: 1445.627 CYCLE: 98 TIME: 17.465 TIME LEFT: 23.55H GRAD.: 122.349 HEAT: 1445.614 CYCLE: 99 TIME: 16.804 TIME LEFT: 23.54H GRAD.: 84.413 HEAT: 1445.500 CYCLE: 100 TIME: 24.760 TIME LEFT: 23.54H GRAD.: 88.138 HEAT: 1445.500 CYCLE: 101 TIME: 17.424 TIME LEFT: 23.53H GRAD.: 93.654 HEAT: 1445.493 CYCLE: 102 TIME: 16.695 TIME LEFT: 23.53H GRAD.: 97.730 HEAT: 1445.484 CYCLE: 103 TIME: 12.371 TIME LEFT: 23.52H GRAD.: 35.682 HEAT: 1445.258 CYCLE: 104 TIME: 23.143 TIME LEFT: 23.52H GRAD.: 49.692 HEAT: 1445.197 CYCLE: 105 TIME: 13.666 TIME LEFT: 23.51H GRAD.: 54.000 HEAT: 1445.185 CYCLE: 106 TIME: 13.758 TIME LEFT: 23.51H GRAD.: 56.369 HEAT: 1445.167 CYCLE: 107 TIME: 13.710 TIME LEFT: 23.51H GRAD.: 72.843 HEAT: 1445.150 CYCLE: 108 TIME: 13.812 TIME LEFT: 23.50H GRAD.: 83.105 HEAT: 1445.115 CYCLE: 109 TIME: 13.877 TIME LEFT: 23.50H GRAD.: 86.490 HEAT: 1445.081 CYCLE: 110 TIME: 13.901 TIME LEFT: 23.49H GRAD.: 67.525 HEAT: 1445.016 CYCLE: 111 TIME: 13.722 TIME LEFT: 23.49H GRAD.: 58.693 HEAT: 1444.991 CYCLE: 112 TIME: 13.807 TIME LEFT: 23.49H GRAD.: 51.854 HEAT: 1444.949 CYCLE: 113 TIME: 14.402 TIME LEFT: 23.48H GRAD.: 52.406 HEAT: 1444.910 CYCLE: 114 TIME: 13.681 TIME LEFT: 23.48H GRAD.: 54.522 HEAT: 1444.890 CYCLE: 115 TIME: 13.791 TIME LEFT: 23.47H GRAD.: 56.149 HEAT: 1444.857 CYCLE: 116 TIME: 13.245 TIME LEFT: 23.47H GRAD.: 54.323 HEAT: 1444.833 CYCLE: 117 TIME: 12.666 TIME LEFT: 23.47H GRAD.: 49.293 HEAT: 1444.801 CYCLE: 118 TIME: 11.305 TIME LEFT: 23.46H GRAD.: 48.144 HEAT: 1444.780 CYCLE: 119 TIME: 12.692 TIME LEFT: 23.46H GRAD.: 41.230 HEAT: 1444.743 CYCLE: 120 TIME: 12.701 TIME LEFT: 23.46H GRAD.: 42.802 HEAT: 1444.720 CYCLE: 121 TIME: 11.362 TIME LEFT: 23.45H GRAD.: 42.546 HEAT: 1444.697 CYCLE: 122 TIME: 10.780 TIME LEFT: 23.45H GRAD.: 44.240 HEAT: 1444.667 CYCLE: 123 TIME: 11.874 TIME LEFT: 23.45H GRAD.: 41.211 HEAT: 1444.646 CYCLE: 124 TIME: 10.178 TIME LEFT: 23.45H GRAD.: 38.764 HEAT: 1444.601 CYCLE: 125 TIME: 10.151 TIME LEFT: 23.44H GRAD.: 38.111 HEAT: 1444.544 CYCLE: 126 TIME: 11.255 TIME LEFT: 23.44H GRAD.: 35.614 HEAT: 1444.515 CYCLE: 127 TIME: 10.767 TIME LEFT: 23.44H GRAD.: 36.538 HEAT: 1444.489 CYCLE: 128 TIME: 10.302 TIME LEFT: 23.43H GRAD.: 38.457 HEAT: 1444.448 CYCLE: 129 TIME: 11.215 TIME LEFT: 23.43H GRAD.: 37.331 HEAT: 1444.429 CYCLE: 130 TIME: 10.308 TIME LEFT: 23.43H GRAD.: 39.255 HEAT: 1444.374 CYCLE: 131 TIME: 10.104 TIME LEFT: 23.42H GRAD.: 37.194 HEAT: 1444.336 CYCLE: 132 TIME: 10.191 TIME LEFT: 23.42H GRAD.: 35.883 HEAT: 1444.278 CYCLE: 133 TIME: 10.260 TIME LEFT: 23.42H GRAD.: 35.796 HEAT: 1444.240 CYCLE: 134 TIME: 11.323 TIME LEFT: 23.42H GRAD.: 39.927 HEAT: 1444.228 CYCLE: 135 TIME: 25.659 TIME LEFT: 23.41H GRAD.: 29.915 HEAT: 1444.189 CYCLE: 136 TIME: 13.846 TIME LEFT: 23.40H GRAD.: 34.703 HEAT: 1444.183 CYCLE: 137 TIME: 13.936 TIME LEFT: 23.40H GRAD.: 53.910 HEAT: 1444.179 CYCLE: 138 TIME: 25.679 TIME LEFT: 23.39H GRAD.: 28.440 HEAT: 1444.139 CYCLE: 139 TIME: 13.914 TIME LEFT: 23.39H GRAD.: 32.078 HEAT: 1444.123 CYCLE: 140 TIME: 13.904 TIME LEFT: 23.39H GRAD.: 34.433 HEAT: 1444.115 CYCLE: 141 TIME: 16.784 TIME LEFT: 23.38H GRAD.: 35.756 HEAT: 1444.113 CYCLE: 142 TIME: 16.921 TIME LEFT: 23.38H GRAD.: 36.501 HEAT: 1444.111 CYCLE: 143 TIME: 15.720 TIME LEFT: 23.37H GRAD.: 37.604 HEAT: 1444.108 CYCLE: 144 TIME: 12.803 TIME LEFT: 23.37H GRAD.: 39.903 HEAT: 1444.108 CYCLE: 145 TIME: 13.933 TIME LEFT: 23.37H GRAD.: 44.171 HEAT: 1444.103 CYCLE: 146 TIME: 24.609 TIME LEFT: 23.36H GRAD.: 29.547 HEAT: 1444.067 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION SINCE COS WAS JUST RESET,THE SEARCH IS BEING ENDED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 <plaintext> Graphite Li symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Sun Jul 20 01:16:37 1997 FINAL HEAT OF FORMATION = 1444.04143 KCAL = 6041.86932 KJ TOTAL ENERGY = -5632.12013 EV ELECTRONIC ENERGY = -57245.01456 EV POINT GROUP: C1 CORE-CORE REPULSION = 51612.89443 EV GRADIENT NORM = 30.64300 IONIZATION POTENTIAL = 9.31117 NO. OF FILLED LEVELS = 96 MOLECULAR WEIGHT = 576.528 SCF CALCULATIONS = 360 COMPUTATION TIME = 39 MINUTES AND 6.388 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.450591 -1.979781 KCAL/ANGSTROM 2 3 C BOND 1.450307 -3.969941 KCAL/ANGSTROM 3 3 C ANGLE 120.249762 -2.801729 KCAL/RADIAN 4 4 C BOND 1.450038 -4.443680 KCAL/ANGSTROM 5 4 C ANGLE 120.008626 -2.434544 KCAL/RADIAN 6 4 C DIHEDRAL 0.347885 1.429939 KCAL/RADIAN 7 5 C BOND 1.450278 -0.374031 KCAL/ANGSTROM 8 5 C ANGLE 119.782309 0.301565 KCAL/RADIAN 9 5 C DIHEDRAL 0.983766 1.516096 KCAL/RADIAN 10 6 C BOND 1.452579 5.305476 KCAL/ANGSTROM 11 6 C ANGLE 120.179711 3.257084 KCAL/RADIAN 12 6 C DIHEDRAL -1.572163 0.073666 KCAL/RADIAN 13 7 C BOND 1.461218 0.677199 KCAL/ANGSTROM 14 7 C ANGLE 119.643451 -0.421076 KCAL/RADIAN 15 7 C DIHEDRAL 179.217288 0.253977 KCAL/RADIAN 16 8 C BOND 1.381858 0.154350 KCAL/ANGSTROM 17 8 C ANGLE 112.993244 3.133252 KCAL/RADIAN 18 8 C DIHEDRAL 0.007106 -0.052737 KCAL/RADIAN 19 9 C BOND 1.234481 -1.041006 KCAL/ANGSTROM 20 9 C ANGLE 127.088974 0.513406 KCAL/RADIAN 21 9 C DIHEDRAL 0.290014 0.057045 KCAL/RADIAN 22 10 C BOND 1.462981 -0.012642 KCAL/ANGSTROM 23 10 C ANGLE 119.423020 -4.021063 KCAL/RADIAN 24 10 C DIHEDRAL 179.815437 0.068662 KCAL/RADIAN 25 11 C BOND 1.379954 -0.833081 KCAL/ANGSTROM 26 11 C ANGLE 113.224338 2.080883 KCAL/RADIAN 27 11 C DIHEDRAL 0.731865 0.498096 KCAL/RADIAN 28 12 C BOND 1.234901 -0.965435 KCAL/ANGSTROM 29 12 C ANGLE 127.198076 0.039589 KCAL/RADIAN 30 12 C DIHEDRAL -0.829335 -0.020645 KCAL/RADIAN 31 13 C BOND 1.469183 3.769137 KCAL/ANGSTROM 32 13 C ANGLE 119.782532 -3.054383 KCAL/RADIAN 33 13 C DIHEDRAL 180.934564 0.039161 KCAL/RADIAN 34 14 C BOND 1.382156 0.637451 KCAL/ANGSTROM 35 14 C ANGLE 112.529666 -3.122508 KCAL/RADIAN 36 14 C DIHEDRAL -0.518638 0.052441 KCAL/RADIAN 37 15 C BOND 1.235006 1.245508 KCAL/ANGSTROM 38 15 C ANGLE 127.227790 -1.839911 KCAL/RADIAN 39 15 C DIHEDRAL 0.163998 0.003956 KCAL/RADIAN 40 16 C BOND 1.460516 -0.978013 KCAL/ANGSTROM 41 16 C ANGLE 119.903079 1.899795 KCAL/RADIAN 42 16 C DIHEDRAL 178.889341 -0.437357 KCAL/RADIAN 43 17 C BOND 1.381558 -0.706574 KCAL/ANGSTROM 44 17 C ANGLE 112.944906 1.453404 KCAL/RADIAN 45 17 C DIHEDRAL 0.015232 -0.283185 KCAL/RADIAN 46 18 C BOND 1.235247 -0.428733 KCAL/ANGSTROM 47 18 C ANGLE 126.991179 -0.700484 KCAL/RADIAN 48 18 C DIHEDRAL 0.056159 -0.199326 KCAL/RADIAN 49 19 C BOND 1.464007 1.681153 KCAL/ANGSTROM 50 19 C ANGLE 119.833302 2.855803 KCAL/RADIAN 51 19 C DIHEDRAL 179.806699 0.076830 KCAL/RADIAN 52 20 C BOND 1.381753 0.306909 KCAL/ANGSTROM 53 20 C ANGLE 112.054316 0.650221 KCAL/RADIAN 54 20 C DIHEDRAL 0.736202 0.705479 KCAL/RADIAN 55 21 C BOND 1.234063 -1.218951 KCAL/ANGSTROM 56 21 C ANGLE 128.101134 1.493715 KCAL/RADIAN 57 21 C DIHEDRAL -0.507302 0.345038 KCAL/RADIAN 58 22 C BOND 1.461218 -1.317023 KCAL/ANGSTROM 59 22 C ANGLE 119.333904 -7.575301 KCAL/RADIAN 60 22 C DIHEDRAL 180.669987 -0.591219 KCAL/RADIAN 61 23 C BOND 1.381659 -0.624868 KCAL/ANGSTROM 62 23 C ANGLE 113.356721 -0.057120 KCAL/RADIAN 63 23 C DIHEDRAL -0.487534 -0.533014 KCAL/RADIAN 64 24 C BOND 1.236023 1.198154 KCAL/ANGSTROM 65 24 C ANGLE 126.583509 -2.375586 KCAL/RADIAN 66 24 C DIHEDRAL 0.136137 -0.324868 KCAL/RADIAN 67 25 C BOND 6.247614 -0.009551 KCAL/ANGSTROM 68 25 C ANGLE 101.997009 -0.120811 KCAL/RADIAN 69 25 C DIHEDRAL 100.114762 -0.047829 KCAL/RADIAN 70 26 C BOND 1.450180 -3.451172 KCAL/ANGSTROM 71 26 C ANGLE 104.555029 -0.108407 KCAL/RADIAN 72 26 C DIHEDRAL 173.126624 -0.105994 KCAL/RADIAN 73 27 C BOND 1.454085 -2.723228 KCAL/ANGSTROM 74 27 C ANGLE 119.823454 -11.667759 KCAL/RADIAN 75 27 C DIHEDRAL 89.508199 0.004007 KCAL/RADIAN 76 28 C BOND 1.451200 -2.881621 KCAL/ANGSTROM 77 28 C ANGLE 119.681266 -15.739234 KCAL/RADIAN 78 28 C DIHEDRAL -0.329516 -0.480058 KCAL/RADIAN 79 29 C BOND 1.450179 2.246909 KCAL/ANGSTROM 80 29 C ANGLE 120.184748 -5.040889 KCAL/RADIAN 81 29 C DIHEDRAL 1.695106 -0.602879 KCAL/RADIAN 82 30 C BOND 1.448691 3.005601 KCAL/ANGSTROM 83 30 C ANGLE 120.207328 0.506823 KCAL/RADIAN 84 30 C DIHEDRAL -1.946295 -1.611201 KCAL/RADIAN 85 31 C BOND 1.460186 -0.360080 KCAL/ANGSTROM 86 31 C ANGLE 119.506520 1.637232 KCAL/RADIAN 87 31 C DIHEDRAL 179.611081 0.008039 KCAL/RADIAN 88 32 C BOND 1.381954 -0.213934 KCAL/ANGSTROM 89 32 C ANGLE 113.302471 2.616198 KCAL/RADIAN 90 32 C DIHEDRAL -0.233891 -0.100873 KCAL/RADIAN 91 33 C BOND 1.235542 0.066889 KCAL/ANGSTROM 92 33 C ANGLE 126.696978 -0.749765 KCAL/RADIAN 93 33 C DIHEDRAL 0.587072 0.128857 KCAL/RADIAN 94 34 C BOND 1.461424 0.787229 KCAL/ANGSTROM 95 34 C ANGLE 119.853337 2.467054 KCAL/RADIAN 96 34 C DIHEDRAL 179.519580 0.004051 KCAL/RADIAN 97 35 C BOND 1.383241 0.519118 KCAL/ANGSTROM 98 35 C ANGLE 112.529811 1.686207 KCAL/RADIAN 99 35 C DIHEDRAL 0.473347 0.130475 KCAL/RADIAN 100 36 C BOND 1.234765 -0.561815 KCAL/ANGSTROM 101 36 C ANGLE 127.228525 -0.236063 KCAL/RADIAN 102 36 C DIHEDRAL -0.471997 0.004441 KCAL/RADIAN 103 37 C BOND 1.458962 -0.956185 KCAL/ANGSTROM 104 37 C ANGLE 119.844842 -3.455169 KCAL/RADIAN 105 37 C DIHEDRAL 181.266932 0.313971 KCAL/RADIAN 106 38 C BOND 1.383524 0.640623 KCAL/ANGSTROM 107 38 C ANGLE 113.234465 1.446341 KCAL/RADIAN 108 38 C DIHEDRAL -0.404411 0.141106 KCAL/RADIAN 109 39 C BOND 1.236049 0.957966 KCAL/ANGSTROM 110 39 C ANGLE 126.307380 -2.131713 KCAL/RADIAN 111 39 C DIHEDRAL 0.133060 0.084310 KCAL/RADIAN 112 40 C BOND 1.460833 -0.568042 KCAL/ANGSTROM 113 40 C ANGLE 119.716223 0.291043 KCAL/RADIAN 114 40 C DIHEDRAL 179.011790 -0.147739 KCAL/RADIAN 115 41 C BOND 1.381467 -0.898577 KCAL/ANGSTROM 116 41 C ANGLE 112.526485 1.158113 KCAL/RADIAN 117 41 C DIHEDRAL -0.107953 0.192548 KCAL/RADIAN 118 42 C BOND 1.235012 0.378198 KCAL/ANGSTROM 119 42 C ANGLE 127.444501 0.381874 KCAL/RADIAN 120 42 C DIHEDRAL 0.360477 0.122786 KCAL/RADIAN 121 43 C BOND 1.458855 -0.705238 KCAL/ANGSTROM 122 43 C ANGLE 119.029315 -2.054886 KCAL/RADIAN 123 43 C DIHEDRAL 179.910241 -0.354941 KCAL/RADIAN 124 44 C BOND 1.380313 -2.698961 KCAL/ANGSTROM 125 44 C ANGLE 113.976671 7.462116 KCAL/RADIAN 126 44 C DIHEDRAL 0.467390 -0.261284 KCAL/RADIAN 127 45 C BOND 1.236402 0.560200 KCAL/ANGSTROM 128 45 C ANGLE 125.992750 -0.616610 KCAL/RADIAN 129 45 C DIHEDRAL -0.510048 -0.187722 KCAL/RADIAN 130 46 C BOND 1.459372 -2.555975 KCAL/ANGSTROM 131 46 C ANGLE 119.672790 -7.798028 KCAL/RADIAN 132 46 C DIHEDRAL 180.683825 0.349143 KCAL/RADIAN 133 47 C BOND 1.385062 0.101651 KCAL/ANGSTROM 134 47 C ANGLE 114.024849 -0.668255 KCAL/RADIAN 135 47 C DIHEDRAL -0.023482 0.126476 KCAL/RADIAN 136 48 C BOND 1.236475 2.128789 KCAL/ANGSTROM 137 48 C ANGLE 124.933297 -6.176066 KCAL/RADIAN 138 48 C DIHEDRAL -0.468386 -0.396728 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 1.45059 * 1 3 C 1.45031 * 120.24976 * 2 1 4 C 1.45004 * 120.00863 * 0.34789 * 3 2 1 5 C 1.45028 * 119.78231 * 0.98377 * 4 3 2 6 C 1.45258 * 120.17971 * -1.57216 * 5 4 3 7 C 1.46122 * 119.64345 * 179.21729 * 1 2 3 8 C 1.38186 * 112.99324 * 0.00711 * 7 1 2 9 C 1.23448 * 127.08897 * 0.29001 * 8 7 1 10 C 1.46298 * 119.42302 * 179.81544 * 2 3 4 11 C 1.37995 * 113.22434 * 0.73187 * 10 2 3 12 C 1.23490 * 127.19808 * -0.82934 * 11 10 2 13 C 1.46918 * 119.78253 * -179.06544 * 3 4 5 14 C 1.38216 * 112.52967 * -0.51864 * 13 3 4 15 C 1.23501 * 127.22779 * 0.16400 * 14 13 3 16 C 1.46052 * 119.90308 * 178.88934 * 4 5 6 17 C 1.38156 * 112.94491 * 0.01523 * 16 4 5 18 C 1.23525 * 126.99118 * 0.05616 * 17 16 4 19 C 1.46401 * 119.83330 * 179.80670 * 5 6 1 20 C 1.38175 * 112.05432 * 0.73620 * 19 5 6 21 C 1.23406 * 128.10113 * -0.50730 * 20 19 5 22 C 1.46122 * 119.33390 * -179.33001 * 6 1 2 23 C 1.38166 * 113.35672 * -0.48753 * 22 6 1 24 C 1.23602 * 126.58351 * 0.13614 * 23 22 6 25 C 6.24761 * 101.99701 * 100.11476 * 2 1 6 26 C 1.45018 * 104.55503 * 173.12662 * 25 2 1 27 C 1.45409 * 119.82345 * 89.50820 * 26 25 2 28 C 1.45120 * 119.68127 * -0.32952 * 27 26 25 29 C 1.45018 * 120.18475 * 1.69511 * 28 27 26 30 C 1.44869 * 120.20733 * -1.94630 * 29 28 27 31 C 1.46019 * 119.50652 * 179.61108 * 25 26 27 32 C 1.38195 * 113.30247 * -0.23389 * 31 25 26 33 C 1.23554 * 126.69698 * 0.58707 * 32 31 25 34 C 1.46142 * 119.85334 * 179.51958 * 26 27 28 35 C 1.38324 * 112.52981 * 0.47335 * 34 26 27 36 C 1.23476 * 127.22852 * -0.47200 * 35 34 26 37 C 1.45896 * 119.84484 * -178.73307 * 27 28 29 38 C 1.38352 * 113.23447 * -0.40441 * 37 27 28 39 C 1.23605 * 126.30738 * 0.13306 * 38 37 27 40 C 1.46083 * 119.71622 * 179.01179 * 28 29 30 41 C 1.38147 * 112.52649 * -0.10795 * 40 28 29 42 C 1.23501 * 127.44450 * 0.36048 * 41 40 28 43 C 1.45885 * 119.02931 * 179.91024 * 29 30 25 44 C 1.38031 * 113.97667 * 0.46739 * 43 29 30 45 C 1.23640 * 125.99275 * -0.51005 * 44 43 29 46 C 1.45937 * 119.67279 * -179.31617 * 30 25 26 47 C 1.38506 * 114.02485 * -0.02348 * 46 30 25 48 C 1.23648 * 124.93330 * -0.46839 * 47 46 30 MOLECULAR POINT GROUP : C1 EIGENVALUES -44.10337 -44.07699 -40.22601 -40.22161 -40.21998 -40.19281 -35.61616 -35.61025 -35.60407 -35.60219 -32.76954 -32.76317 -32.24843 -32.24263 -29.42522 -29.42349 -27.59223 -27.58424 -27.56373 -27.54994 -26.90042 -26.89234 -26.87476 -26.85897 -23.03414 -23.02847 -23.01524 -22.99866 -22.50421 -22.50063 -21.98254 -21.95967 -21.95887 -21.95312 -19.22456 -19.20321 -19.14201 -19.13509 -18.94513 -18.93365 -18.43093 -18.43017 -18.41027 -18.37756 -18.05296 -18.01973 -17.50126 -17.49789 -17.48257 -17.46367 -16.90179 -16.89017 -16.87203 -16.85844 -16.20887 -16.20026 -15.65928 -15.64636 -15.08463 -15.08161 -15.07482 -15.07277 -14.86197 -14.84385 -14.81495 -14.81158 -13.44436 -13.44331 -13.43435 -13.43092 -12.79244 -12.78573 -11.87234 -11.86876 -11.41143 -11.41067 -11.37602 -11.36778 -11.36767 -11.36523 -11.32711 -11.32292 -11.31114 -11.30991 -11.30941 -11.30693 -10.93152 -10.92501 -10.88858 -10.88528 -10.88505 -10.87655 -9.33388 -9.32255 -9.31779 -9.31117 -2.17873 -2.16519 -2.03157 -2.02780 -2.02404 -2.01763 -1.95340 -1.93874 -1.93690 -1.92672 -1.38825 -1.36189 -1.35703 -1.35524 -1.33488 -1.32344 -0.83052 -0.82788 -0.82450 -0.82204 -0.76947 -0.76793 0.49984 0.50204 0.73974 0.74977 1.44329 1.44897 1.45070 1.45292 1.59254 1.59457 1.71375 1.71553 1.72191 1.73225 1.74627 1.75158 2.09795 2.10325 2.10786 2.10980 2.36007 2.36894 2.36998 2.37333 2.39797 2.40405 2.41306 2.42234 2.49452 2.49485 2.82564 2.82999 3.06072 3.06096 3.06861 3.07755 3.22023 3.23390 3.23892 3.23905 3.31663 3.32410 3.73979 3.74355 3.74632 3.74841 3.88247 3.89324 3.90255 3.90675 4.14883 4.15723 4.15778 4.16384 4.28681 4.29144 4.30041 4.30319 4.47526 4.47664 4.48445 4.49151 5.41564 5.42967 5.42976 5.43068 5.47974 5.48577 5.49171 5.49298 5.57706 5.58449 5.61748 5.61783 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.039018 4.0390 2 C -0.038278 4.0383 3 C -0.039281 4.0393 4 C -0.038523 4.0385 5 C -0.038364 4.0384 6 C -0.038396 4.0384 7 C 0.186246 3.8138 8 C -0.073433 4.0734 9 C -0.073972 4.0740 10 C 0.183189 3.8168 11 C -0.074270 4.0743 12 C -0.073623 4.0736 13 C 0.184646 3.8154 14 C -0.076646 4.0766 15 C -0.071928 4.0719 16 C 0.185520 3.8145 17 C -0.073676 4.0737 18 C -0.070951 4.0710 19 C 0.186551 3.8134 20 C -0.075402 4.0754 21 C -0.073561 4.0736 22 C 0.188002 3.8120 23 C -0.073142 4.0731 24 C -0.071690 4.0717 25 C -0.037893 4.0379 26 C -0.038828 4.0388 27 C -0.038907 4.0389 28 C -0.037959 4.0380 29 C -0.038287 4.0383 30 C -0.039181 4.0392 31 C 0.181626 3.8184 32 C -0.075341 4.0753 33 C -0.069197 4.0692 34 C 0.187318 3.8127 35 C -0.075853 4.0759 36 C -0.072083 4.0721 37 C 0.188020 3.8120 38 C -0.073863 4.0739 39 C -0.071039 4.0710 40 C 0.186154 3.8138 41 C -0.075826 4.0758 42 C -0.074110 4.0741 43 C 0.186295 3.8137 44 C -0.076361 4.0764 45 C -0.072417 4.0724 46 C 0.185547 3.8145 47 C -0.078827 4.0788 48 C -0.068990 4.0690 DIPOLE X Y Z TOTAL POINT-CHG. 0.024 -0.025 -0.008 0.036 HYBRID 0.022 -0.065 -0.010 0.069 SUM 0.046 -0.090 -0.018 0.103 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4506 0.0000 0.0000 3 C 2.1812 1.2528 0.0000 4 C 1.4619 2.5118 0.0076 5 C 0.0119 2.5129 0.0368 6 C -0.7196 1.2580 0.0240 7 C -0.7227 -1.2699 -0.0173 8 C 0.1159 -2.3681 -0.0322 9 C 1.3503 -2.3622 -0.0270 10 C 2.1893 -1.2628 -0.0118 11 C 3.5586 -1.0922 -0.0058 12 C 4.1779 -0.0238 -0.0063 13 C 3.6504 1.2518 -0.0088 14 C 4.1808 2.5281 -0.0202 15 C 3.5595 3.5954 -0.0205 16 C 2.1908 3.7774 -0.0038 17 C 1.3575 4.8791 0.0162 18 C 0.1225 4.8766 0.0423 19 C -0.7185 3.7815 0.0568 20 C -2.0870 3.5921 0.0772 21 C -2.7083 2.5258 0.0715 22 C -2.1807 1.2468 0.0387 23 C -2.7190 -0.0256 0.0165 24 C -2.0918 -1.0903 -0.0108 25 C 2.7492 -1.1877 5.9946 26 C 4.1881 -1.3655 6.0275 27 C 5.0537 -0.2177 6.2459 28 C 4.4702 1.0992 6.4222 29 C 3.0295 1.2650 6.4176 30 C 2.1653 0.1238 6.1950 31 C 1.8868 -2.3437 5.7664 32 C 2.5869 -3.5230 5.5966 33 C 3.8137 -3.6650 5.6321 34 C 4.7722 -2.6918 5.8390 35 C 6.1536 -2.6772 5.9077 36 C 6.8820 -1.6977 6.0943 37 C 6.5033 -0.3800 6.2794 38 C 7.1812 0.8096 6.4780 39 C 6.6723 1.9268 6.6217 40 C 5.3321 2.2609 6.6262 41 C 4.6145 3.4293 6.7947 42 C 3.3868 3.5632 6.7938 43 C 2.4292 2.5797 6.6159 44 C 1.0494 2.5780 6.5758 45 C 0.3292 1.5915 6.3842 46 C 0.7144 0.2796 6.1732 47 C 0.0238 -0.9004 5.9522 48 C 0.5490 -2.0058 5.7755 ATOMIC ORBITAL ELECTRON POPULATIONS 1.17998 0.91418 0.91519 1.02967 1.18044 0.91560 0.91344 1.02881 1.18202 0.91272 0.91561 1.02894 1.17977 0.91528 0.91445 1.02903 1.18112 0.91449 0.91319 1.02956 1.18018 0.91405 0.91450 1.02966 1.10490 0.84854 0.85756 1.00276 1.19594 0.99507 0.89960 0.98283 1.19645 0.99685 0.89569 0.98498 1.10591 0.84860 0.85790 1.00440 1.19585 0.86346 1.03112 0.98383 1.19578 0.98034 0.91229 0.98521 1.10670 0.86128 0.84352 1.00387 1.19662 0.98489 0.91128 0.98385 1.19558 0.86280 1.02896 0.98459 1.10481 0.84856 0.85767 1.00344 1.19649 0.99550 0.89949 0.98220 1.19475 0.99568 0.89545 0.98507 1.10541 0.84888 0.85742 1.00175 1.19465 0.86399 1.03080 0.98596 1.19744 0.98355 0.91128 0.98130 1.10582 0.86159 0.84339 1.00119 1.19723 0.98559 0.91023 0.98010 1.19536 0.86167 1.02839 0.98627 1.17959 0.91496 0.91784 1.02551 1.18093 0.91487 0.91646 1.02656 1.18065 0.91430 0.91723 1.02674 1.17993 0.91321 0.91733 1.02748 1.17888 0.91556 0.91703 1.02681 1.17908 0.91408 0.91975 1.02627 1.10516 0.85126 0.86135 1.00061 1.19678 1.01012 0.88800 0.98044 1.19516 0.97992 0.91248 0.98163 1.10532 0.84712 0.86256 0.99768 1.19646 0.86775 1.02735 0.98429 1.19621 0.99519 0.89754 0.98314 1.10535 0.86158 0.84659 0.99847 1.19820 0.96954 0.92867 0.97746 1.19464 0.86044 1.02758 0.98839 1.10490 0.85046 0.85995 0.99853 1.19567 1.00917 0.88910 0.98188 1.19788 0.98013 0.91482 0.98129 1.10558 0.84682 0.86271 0.99860 1.19823 0.86741 1.02946 0.98126 1.19719 0.98877 0.90059 0.98586 1.10615 0.86111 0.84750 0.99969 1.20196 0.97651 0.92722 0.97314 1.19374 0.85664 1.02495 0.99365 TOTAL CPU TIME: 2346.48 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM