******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sun Jul 20 02:04:41 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 C 3.35000 * 90.00000 * 90.00000 * 2 1 6 26 C 1.41815 * 90.00000 * 180.00000 * 25 2 1 27 C 1.41815 * 120.00000 * 90.00000 * 26 25 2 28 C 1.41815 * 120.00000 * 0.00000 * 27 26 25 29 C 1.41815 * 120.00000 * 0.00000 * 28 27 26 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 27 31 C 1.41815 * 120.00000 * 180.00000 * 25 26 27 32 C 1.41815 * 120.00000 * 0.00000 * 31 25 26 33 C 1.41815 * 120.00000 * 0.00000 * 32 31 25 34 C 1.41815 * 120.00000 * 180.00000 * 26 27 28 35 C 1.41815 * 120.00000 * 0.00000 * 34 26 27 36 C 1.41815 * 120.00000 * 0.00000 * 35 34 26 37 C 1.41815 * 120.00000 * 180.00000 * 27 28 29 38 C 1.41815 * 120.00000 * 0.00000 * 37 27 28 39 C 1.41815 * 120.00000 * 0.00000 * 38 37 27 40 C 1.41815 * 120.00000 * 180.00000 * 28 29 30 41 C 1.41815 * 120.00000 * 0.00000 * 40 28 29 42 C 1.41815 * 120.00000 * 0.00000 * 41 40 28 43 C 1.41815 * 120.00000 * 180.00000 * 29 30 25 44 C 1.41815 * 120.00000 * 0.00000 * 43 29 30 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 29 46 C 1.41815 * 120.00000 * 180.00000 * 30 25 26 47 C 1.41815 * 120.00000 * 0.00000 * 46 30 25 48 C 1.41815 * 120.00000 * 0.00000 * 47 46 30 49 H 1.09441 * 120.00000 * 180.00000 * 8 7 9 50 H 1.09441 * 120.00000 * 180.00000 * 9 8 10 51 H 1.09441 * 120.00000 * 180.00000 * 11 10 12 52 H 1.09441 * 120.00000 * 180.00000 * 12 11 13 53 H 1.09441 * 120.00000 * 180.00000 * 14 13 15 54 H 1.09441 * 120.00000 * 180.00000 * 15 14 16 55 H 1.09441 * 120.00000 * 180.00000 * 17 16 18 56 H 1.09441 * 120.00000 * 180.00000 * 18 17 19 57 H 1.09441 * 120.00000 * 180.00000 * 20 19 21 58 H 1.09441 * 120.00000 * 180.00000 * 21 20 22 59 H 1.09441 * 120.00000 * 180.00000 * 23 22 24 60 H 1.09441 * 120.00000 * 180.00000 * 24 23 7 61 H 1.09441 * 120.00000 * 180.00000 * 32 31 33 62 H 1.09441 * 120.00000 * 180.00000 * 33 32 34 63 H 1.09441 * 120.00000 * 180.00000 * 35 34 36 64 H 1.09441 * 120.00000 * 180.00000 * 36 35 37 65 H 1.09441 * 120.00000 * 180.00000 * 38 37 39 66 H 1.09441 * 120.00000 * 180.00000 * 39 38 40 67 H 1.09441 * 120.00000 * 180.00000 * 41 40 42 68 H 1.09441 * 120.00000 * 180.00000 * 42 41 43 69 H 1.09441 * 120.00000 * 180.00000 * 44 43 45 70 H 1.09441 * 120.00000 * 180.00000 * 45 44 46 71 H 1.09441 * 120.00000 * 180.00000 * 47 46 48 72 H 1.09441 * 120.00000 * 180.00000 * 48 47 31 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 C 2.1272 1.2282 0.0000 4 C 1.4182 2.4563 0.0000 5 C 0.0000 2.4563 0.0000 6 C -0.7091 1.2282 0.0000 7 C -0.7091 -1.2282 0.0000 8 C 0.0000 -2.4563 0.0000 9 C 1.4182 -2.4563 0.0000 10 C 2.1272 -1.2282 0.0000 11 C 3.5454 -1.2282 0.0000 12 C 4.2545 0.0000 0.0000 13 C 3.5454 1.2282 0.0000 14 C 4.2545 2.4563 0.0000 15 C 3.5454 3.6845 0.0000 16 C 2.1272 3.6845 0.0000 17 C 1.4182 4.9126 0.0000 18 C 0.0000 4.9126 0.0000 19 C -0.7091 3.6845 0.0000 20 C -2.1272 3.6845 0.0000 21 C -2.8363 2.4563 0.0000 22 C -2.1272 1.2282 0.0000 23 C -2.8363 0.0000 0.0000 24 C -2.1272 -1.2282 0.0000 25 C 1.4182 0.0000 3.3500 26 C 2.8363 0.0000 3.3500 27 C 3.5454 1.2282 3.3500 28 C 2.8363 2.4563 3.3500 29 C 1.4182 2.4563 3.3500 30 C 0.7091 1.2282 3.3500 31 C 0.7091 -1.2282 3.3500 32 C 1.4182 -2.4563 3.3500 33 C 2.8363 -2.4563 3.3500 34 C 3.5454 -1.2282 3.3500 35 C 4.9635 -1.2282 3.3500 36 C 5.6726 0.0000 3.3500 37 C 4.9635 1.2282 3.3500 38 C 5.6726 2.4563 3.3500 39 C 4.9635 3.6845 3.3500 40 C 3.5454 3.6845 3.3500 41 C 2.8363 4.9126 3.3500 42 C 1.4182 4.9126 3.3500 43 C 0.7091 3.6845 3.3500 44 C -0.7091 3.6845 3.3500 45 C -1.4182 2.4563 3.3500 46 C -0.7091 1.2282 3.3500 47 C -1.4182 0.0000 3.3500 48 C -0.7091 -1.2282 3.3500 49 H -0.5472 -3.4041 0.0000 50 H 1.9654 -3.4041 0.0000 51 H 4.0926 -2.1759 0.0000 52 H 5.3489 0.0000 0.0000 53 H 5.3489 2.4563 0.0000 54 H 4.0926 4.6323 0.0000 55 H 1.9654 5.8604 0.0000 56 H -0.5472 5.8604 0.0000 57 H -2.6744 4.6323 0.0000 58 H -3.9307 2.4563 0.0000 59 H -3.9307 0.0000 0.0000 60 H -2.6744 -2.1759 0.0000 61 H 0.8709 -3.4041 3.3500 62 H 3.3835 -3.4041 3.3500 63 H 5.5107 -2.1759 3.3500 64 H 6.7670 0.0000 3.3500 65 H 6.7670 2.4563 3.3500 66 H 5.5107 4.6323 3.3500 67 H 3.3835 5.8604 3.3500 68 H 0.8709 5.8604 3.3500 69 H -1.2563 4.6323 3.3500 70 H -2.5126 2.4563 3.3500 71 H -2.5126 0.0000 3.3500 72 H -1.2563 -2.1759 3.3500 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C2h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =108 CYCLE: 1 TIME: 29.166 TIME LEFT: 23.99H GRAD.: 505.688 HEAT: 211.7531 CYCLE: 2 TIME: 19.832 TIME LEFT: 23.98H GRAD.: 628.537 HEAT: 205.9129 CYCLE: 3 TIME: 20.118 TIME LEFT: 23.98H GRAD.: 455.838 HEAT: 201.0858 CYCLE: 4 TIME: 19.926 TIME LEFT: 23.97H GRAD.: 473.372 HEAT: 200.0454 CYCLE: 5 TIME: 19.937 TIME LEFT: 23.97H GRAD.: 396.801 HEAT: 197.3942 CYCLE: 6 TIME: 19.954 TIME LEFT: 23.96H GRAD.: 391.735 HEAT: 194.5998 CYCLE: 7 TIME: 28.471 TIME LEFT: 23.95H GRAD.: 433.821 HEAT: 193.9691 CYCLE: 8 TIME: 27.541 TIME LEFT: 23.94H GRAD.: 212.727 HEAT: 189.6210 CYCLE: 9 TIME: 17.285 TIME LEFT: 23.94H GRAD.: 166.523 HEAT: 188.7549 CYCLE: 10 TIME: 15.922 TIME LEFT: 23.94H GRAD.: 154.992 HEAT: 187.7568 CYCLE: 11 TIME: 15.885 TIME LEFT: 23.93H GRAD.: 152.893 HEAT: 186.6908 CYCLE: 12 TIME: 18.328 TIME LEFT: 23.93H GRAD.: 143.207 HEAT: 185.2404 CYCLE: 13 TIME: 17.298 TIME LEFT: 23.92H GRAD.: 144.770 HEAT: 184.0516 CYCLE: 14 TIME: 15.389 TIME LEFT: 23.92H GRAD.: 143.376 HEAT: 183.4470 CYCLE: 15 TIME: 15.787 TIME LEFT: 23.91H GRAD.: 152.887 HEAT: 182.8939 CYCLE: 16 TIME: 15.328 TIME LEFT: 23.91H GRAD.: 118.836 HEAT: 182.0083 CYCLE: 17 TIME: 14.601 TIME LEFT: 23.90H GRAD.: 130.031 HEAT: 181.1697 CYCLE: 18 TIME: 14.550 TIME LEFT: 23.90H GRAD.: 89.894 HEAT: 180.6366 CYCLE: 19 TIME: 8.201 TIME LEFT: 23.90H GRAD.: 177.272 HEAT: 180.4017 CYCLE: 20 TIME: 13.570 TIME LEFT: 23.89H GRAD.: 131.410 HEAT: 179.5149 CYCLE: 21 TIME: 13.223 TIME LEFT: 23.89H GRAD.: 65.451 HEAT: 178.7770 CYCLE: 22 TIME: 13.634 TIME LEFT: 23.89H GRAD.: 72.436 HEAT: 178.4619 CYCLE: 23 TIME: 7.260 TIME LEFT: 23.88H GRAD.: 84.157 HEAT: 178.0092 CYCLE: 24 TIME: 8.292 TIME LEFT: 23.88H GRAD.: 101.080 HEAT: 177.5860 CYCLE: 25 TIME: 27.585 TIME LEFT: 23.87H GRAD.: 112.803 HEAT: 177.5364 CYCLE: 26 TIME: 28.128 TIME LEFT: 23.87H GRAD.: 136.530 HEAT: 177.4820 CYCLE: 27 TIME: 24.718 TIME LEFT: 23.86H GRAD.: 149.582 HEAT: 177.4167 CYCLE: 28 TIME: 25.558 TIME LEFT: 23.85H GRAD.: 151.486 HEAT: 177.3407 CYCLE: 29 TIME: 23.787 TIME LEFT: 23.85H GRAD.: 135.736 HEAT: 177.1809 CYCLE: 30 TIME: 23.974 TIME LEFT: 23.84H GRAD.: 134.879 HEAT: 177.1352 CYCLE: 31 TIME: 22.861 TIME LEFT: 23.83H GRAD.: 121.684 HEAT: 177.0316 CYCLE: 32 TIME: 16.858 TIME LEFT: 23.83H GRAD.: 31.630 HEAT: 176.3937 CYCLE: 33 TIME: 24.448 TIME LEFT: 23.82H GRAD.: 49.656 HEAT: 176.3777 CYCLE: 34 TIME: 32.428 TIME LEFT: 23.81H GRAD.: 33.778 HEAT: 176.3033 CYCLE: 35 TIME: 19.587 TIME LEFT: 23.81H GRAD.: 39.750 HEAT: 176.2918 CYCLE: 36 TIME: 18.188 TIME LEFT: 23.80H GRAD.: 42.829 HEAT: 176.2774 CYCLE: 37 TIME: 19.412 TIME LEFT: 23.80H GRAD.: 53.145 HEAT: 176.2499 CYCLE: 38 TIME: 19.647 TIME LEFT: 23.79H GRAD.: 55.170 HEAT: 176.2301 CYCLE: 39 TIME: 17.069 TIME LEFT: 23.79H GRAD.: 56.082 HEAT: 176.2164 CYCLE: 40 TIME: 16.135 TIME LEFT: 23.78H GRAD.: 55.548 HEAT: 176.1986 CYCLE: 41 TIME: 17.089 TIME LEFT: 23.78H GRAD.: 55.108 HEAT: 176.1830 CYCLE: 42 TIME: 18.972 TIME LEFT: 23.77H GRAD.: 48.387 HEAT: 176.1474 CYCLE: 43 TIME: 19.751 TIME LEFT: 23.77H GRAD.: 37.238 HEAT: 176.1053 CYCLE: 44 TIME: 18.213 TIME LEFT: 23.76H GRAD.: 37.488 HEAT: 176.0865 CYCLE: 45 TIME: 19.601 TIME LEFT: 23.76H GRAD.: 37.413 HEAT: 176.0757 CYCLE: 46 TIME: 18.317 TIME LEFT: 23.75H GRAD.: 32.885 HEAT: 176.0349 CYCLE: 47 TIME: 18.254 TIME LEFT: 23.75H GRAD.: 35.892 HEAT: 175.9904 CYCLE: 48 TIME: 15.952 TIME LEFT: 23.74H GRAD.: 35.583 HEAT: 175.9612 CYCLE: 49 TIME: 17.984 TIME LEFT: 23.74H GRAD.: 35.923 HEAT: 175.9358 CYCLE: 50 TIME: 17.032 TIME LEFT: 23.73H GRAD.: 36.483 HEAT: 175.9101 CYCLE: 51 TIME: 16.432 TIME LEFT: 23.73H GRAD.: 38.757 HEAT: 175.8365 CYCLE: 52 TIME: 15.921 TIME LEFT: 23.72H GRAD.: 38.796 HEAT: 175.8177 CYCLE: 53 TIME: 15.987 TIME LEFT: 23.72H GRAD.: 38.397 HEAT: 175.7854 CYCLE: 54 TIME: 15.975 TIME LEFT: 23.71H GRAD.: 38.728 HEAT: 175.7237 CYCLE: 55 TIME: 16.307 TIME LEFT: 23.71H GRAD.: 45.754 HEAT: 175.6429 CYCLE: 56 TIME: 16.436 TIME LEFT: 23.70H GRAD.: 47.397 HEAT: 175.6116 CYCLE: 57 TIME: 18.067 TIME LEFT: 23.70H GRAD.: 58.438 HEAT: 175.5768 CYCLE: 58 TIME: 27.008 TIME LEFT: 23.69H GRAD.: 63.517 HEAT: 175.5747 CYCLE: 59 TIME: 29.110 TIME LEFT: 23.68H GRAD.: 66.275 HEAT: 175.5674 CYCLE: 60 TIME: 23.179 TIME LEFT: 23.68H GRAD.: 68.357 HEAT: 175.5665 CYCLE: 61 TIME: 28.107 TIME LEFT: 23.67H GRAD.: 72.238 HEAT: 175.5583 CYCLE: 62 TIME: 24.063 TIME LEFT: 23.66H GRAD.: 72.269 HEAT: 175.5327 CYCLE: 63 TIME: 23.169 TIME LEFT: 23.66H GRAD.: 68.501 HEAT: 175.5181 CYCLE: 64 TIME: 23.161 TIME LEFT: 23.65H GRAD.: 70.523 HEAT: 175.5170 CYCLE: 65 TIME: 22.310 TIME LEFT: 23.64H GRAD.: 68.271 HEAT: 175.5106 CYCLE: 66 TIME: 15.418 TIME LEFT: 23.64H GRAD.: 36.730 HEAT: 175.4316 CYCLE: 67 TIME: 29.173 TIME LEFT: 23.63H GRAD.: 27.086 HEAT: 175.4277 CYCLE: 68 TIME: 18.407 TIME LEFT: 23.63H GRAD.: 25.643 HEAT: 175.4252 CYCLE: 69 TIME: 19.447 TIME LEFT: 23.62H GRAD.: 29.617 HEAT: 175.4252 CYCLE: 70 TIME: 29.941 TIME LEFT: 23.61H GRAD.: 33.405 HEAT: 175.4229 CYCLE: 71 TIME: 18.766 TIME LEFT: 23.61H GRAD.: 36.229 HEAT: 175.4185 CYCLE: 72 TIME: 24.669 TIME LEFT: 23.60H GRAD.: 37.043 HEAT: 175.4131 CYCLE: 73 TIME: 28.634 TIME LEFT: 23.59H GRAD.: 34.163 HEAT: 175.4100 CYCLE: 74 TIME: 18.263 TIME LEFT: 23.59H GRAD.: 35.597 HEAT: 175.4025 CYCLE: 75 TIME: 20.600 TIME LEFT: 23.58H GRAD.: 38.437 HEAT: 175.4007 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 76 TIME: 28.427 TIME LEFT: 23.57H GRAD.: 36.820 HEAT: 175.4007 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 02:52:40 1997 FINAL HEAT OF FORMATION = 175.39350 KCAL = 733.84642 KJ TOTAL ENERGY = -6055.11820 EV ELECTRONIC ENERGY = -73778.35706 EV POINT GROUP: C2 CORE-CORE REPULSION = 67723.23886 EV GRADIENT NORM = 36.91498 IONIZATION POTENTIAL = 8.18609 NO. OF FILLED LEVELS = 108 MOLECULAR WEIGHT = 600.718 SCF CALCULATIONS = 188 COMPUTATION TIME = 26 MINUTES AND 16.809 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.426165 0.677318 KCAL/ANGSTROM 2 3 C BOND 1.426070 -2.414935 KCAL/ANGSTROM 3 3 C ANGLE 119.829420 -7.437632 KCAL/RADIAN 4 4 C BOND 1.427954 -2.217756 KCAL/ANGSTROM 5 4 C ANGLE 119.966461 -4.963896 KCAL/RADIAN 6 4 C DIHEDRAL -1.767963 -9.368864 KCAL/RADIAN 7 5 C BOND 1.428264 0.471046 KCAL/ANGSTROM 8 5 C ANGLE 120.116459 2.472096 KCAL/RADIAN 9 5 C DIHEDRAL 2.032092 -8.729143 KCAL/RADIAN 10 6 C BOND 1.430912 2.939026 KCAL/ANGSTROM 11 6 C ANGLE 119.946494 -2.066255 KCAL/RADIAN 12 6 C DIHEDRAL -0.958853 -5.399204 KCAL/RADIAN 13 7 C BOND 1.401316 0.023807 KCAL/ANGSTROM 14 7 C ANGLE 120.277531 5.516809 KCAL/RADIAN 15 7 C DIHEDRAL 179.475035 -3.643794 KCAL/RADIAN 16 8 C BOND 1.426027 -0.099750 KCAL/ANGSTROM 17 8 C ANGLE 118.623865 0.046852 KCAL/RADIAN 18 8 C DIHEDRAL -0.645623 -1.722074 KCAL/RADIAN 19 9 C BOND 1.365525 -0.599111 KCAL/ANGSTROM 20 9 C ANGLE 121.084044 0.366968 KCAL/RADIAN 21 9 C DIHEDRAL 0.854500 -0.486810 KCAL/RADIAN 22 10 C BOND 1.399316 -1.165025 KCAL/ANGSTROM 23 10 C ANGLE 119.927163 -2.732423 KCAL/RADIAN 24 10 C DIHEDRAL 177.789756 -0.372565 KCAL/RADIAN 25 11 C BOND 1.426792 1.437537 KCAL/ANGSTROM 26 11 C ANGLE 119.373110 1.180997 KCAL/RADIAN 27 11 C DIHEDRAL 1.413786 -0.256479 KCAL/RADIAN 28 12 C BOND 1.365344 -0.042823 KCAL/ANGSTROM 29 12 C ANGLE 120.530553 -0.903852 KCAL/RADIAN 30 12 C DIHEDRAL -1.248035 -0.810367 KCAL/RADIAN 31 13 C BOND 1.400906 -3.190118 KCAL/ANGSTROM 32 13 C ANGLE 119.921820 -8.603996 KCAL/RADIAN 33 13 C DIHEDRAL 180.307382 0.583683 KCAL/RADIAN 34 14 C BOND 1.422441 -2.595256 KCAL/ANGSTROM 35 14 C ANGLE 119.311022 -5.037887 KCAL/RADIAN 36 14 C DIHEDRAL 0.557410 0.238362 KCAL/RADIAN 37 15 C BOND 1.367650 4.636915 KCAL/ANGSTROM 38 15 C ANGLE 120.784414 -1.766144 KCAL/RADIAN 39 15 C DIHEDRAL -0.637475 0.130085 KCAL/RADIAN 40 16 C BOND 1.400896 1.222324 KCAL/ANGSTROM 41 16 C ANGLE 120.005984 8.117225 KCAL/RADIAN 42 16 C DIHEDRAL 179.509485 0.199098 KCAL/RADIAN 43 17 C BOND 1.425678 0.297175 KCAL/ANGSTROM 44 17 C ANGLE 119.518977 5.606002 KCAL/RADIAN 45 17 C DIHEDRAL 0.251852 1.225354 KCAL/RADIAN 46 18 C BOND 1.365248 -0.113819 KCAL/ANGSTROM 47 18 C ANGLE 120.419875 0.570089 KCAL/RADIAN 48 18 C DIHEDRAL -0.182631 0.285856 KCAL/RADIAN 49 19 C BOND 1.400334 -2.275536 KCAL/ANGSTROM 50 19 C ANGLE 120.399875 -0.984616 KCAL/RADIAN 51 19 C DIHEDRAL 179.275558 -2.144887 KCAL/RADIAN 52 20 C BOND 1.425784 -0.505274 KCAL/ANGSTROM 53 20 C ANGLE 119.073295 -2.362331 KCAL/RADIAN 54 20 C DIHEDRAL 0.892576 -2.959365 KCAL/RADIAN 55 21 C BOND 1.365652 1.110610 KCAL/ANGSTROM 56 21 C ANGLE 120.678720 -2.174411 KCAL/RADIAN 57 21 C DIHEDRAL -1.223729 -3.473376 KCAL/RADIAN 58 22 C BOND 1.400263 -0.901829 KCAL/ANGSTROM 59 22 C ANGLE 121.025350 4.439021 KCAL/RADIAN 60 22 C DIHEDRAL 179.922153 3.298733 KCAL/RADIAN 61 23 C BOND 1.425966 -0.346290 KCAL/ANGSTROM 62 23 C ANGLE 118.493365 -2.674887 KCAL/RADIAN 63 23 C DIHEDRAL -0.231164 3.028426 KCAL/RADIAN 64 24 C BOND 1.366642 1.942630 KCAL/ANGSTROM 65 24 C ANGLE 120.882235 -0.989138 KCAL/RADIAN 66 24 C DIHEDRAL -0.241690 2.990966 KCAL/RADIAN 67 25 C BOND 4.675461 -0.711790 KCAL/ANGSTROM 68 25 C ANGLE 94.981851 -0.256797 KCAL/RADIAN 69 25 C DIHEDRAL 93.635181 0.134386 KCAL/RADIAN 70 26 C BOND 1.425664 -3.706775 KCAL/ANGSTROM 71 26 C ANGLE 95.560333 -0.387450 KCAL/RADIAN 72 26 C DIHEDRAL 176.899060 0.158182 KCAL/RADIAN 73 27 C BOND 1.424798 -8.415341 KCAL/ANGSTROM 74 27 C ANGLE 120.005553 -10.771492 KCAL/RADIAN 75 27 C DIHEDRAL 93.662393 0.145015 KCAL/RADIAN 76 28 C BOND 1.429554 2.783597 KCAL/ANGSTROM 77 28 C ANGLE 119.840461 -3.049387 KCAL/RADIAN 78 28 C DIHEDRAL -0.170234 -3.282598 KCAL/RADIAN 79 29 C BOND 1.430965 8.144423 KCAL/ANGSTROM 80 29 C ANGLE 119.994433 2.489766 KCAL/RADIAN 81 29 C DIHEDRAL 0.291010 -3.967007 KCAL/RADIAN 82 30 C BOND 1.427591 5.893142 KCAL/ANGSTROM 83 30 C ANGLE 120.149018 7.116778 KCAL/RADIAN 84 30 C DIHEDRAL -0.236089 -2.015006 KCAL/RADIAN 85 31 C BOND 1.403171 3.986216 KCAL/ANGSTROM 86 31 C ANGLE 119.969239 7.315317 KCAL/RADIAN 87 31 C DIHEDRAL 181.169040 -0.600090 KCAL/RADIAN 88 32 C BOND 1.425708 0.231878 KCAL/ANGSTROM 89 32 C ANGLE 119.155897 4.681859 KCAL/RADIAN 90 32 C DIHEDRAL -1.749786 -1.264112 KCAL/RADIAN 91 33 C BOND 1.365750 -0.864394 KCAL/ANGSTROM 92 33 C ANGLE 120.672602 0.371519 KCAL/RADIAN 93 33 C DIHEDRAL 1.768147 0.426036 KCAL/RADIAN 94 34 C BOND 1.400390 -2.335630 KCAL/ANGSTROM 95 34 C ANGLE 119.833473 -6.066815 KCAL/RADIAN 96 34 C DIHEDRAL 180.492476 0.602044 KCAL/RADIAN 97 35 C BOND 1.425822 1.275961 KCAL/ANGSTROM 98 35 C ANGLE 119.220925 -0.795668 KCAL/RADIAN 99 35 C DIHEDRAL -0.228242 -0.188620 KCAL/RADIAN 100 36 C BOND 1.365791 1.004913 KCAL/ANGSTROM 101 36 C ANGLE 120.853458 0.369586 KCAL/RADIAN 102 36 C DIHEDRAL 0.156322 0.022273 KCAL/RADIAN 103 37 C BOND 1.400948 -0.558783 KCAL/ANGSTROM 104 37 C ANGLE 119.918426 0.979443 KCAL/RADIAN 105 37 C DIHEDRAL 180.634050 0.699884 KCAL/RADIAN 106 38 C BOND 1.424185 -2.581142 KCAL/ANGSTROM 107 38 C ANGLE 119.297856 -0.567519 KCAL/RADIAN 108 38 C DIHEDRAL -0.575288 0.712192 KCAL/RADIAN 109 39 C BOND 1.366172 0.638445 KCAL/ANGSTROM 110 39 C ANGLE 120.573044 -2.830259 KCAL/RADIAN 111 39 C DIHEDRAL 0.628040 1.054274 KCAL/RADIAN 112 40 C BOND 1.399657 0.685939 KCAL/ANGSTROM 113 40 C ANGLE 119.919499 0.770004 KCAL/RADIAN 114 40 C DIHEDRAL 180.059170 -0.957644 KCAL/RADIAN 115 41 C BOND 1.425433 0.134216 KCAL/ANGSTROM 116 41 C ANGLE 119.516139 3.271927 KCAL/RADIAN 117 41 C DIHEDRAL -0.627632 -0.428316 KCAL/RADIAN 118 42 C BOND 1.365151 -0.318845 KCAL/ANGSTROM 119 42 C ANGLE 120.478594 -0.310256 KCAL/RADIAN 120 42 C DIHEDRAL 0.672919 0.278069 KCAL/RADIAN 121 43 C BOND 1.401152 1.058103 KCAL/ANGSTROM 122 43 C ANGLE 120.060359 3.618094 KCAL/RADIAN 123 43 C DIHEDRAL 179.989393 -0.611657 KCAL/RADIAN 124 44 C BOND 1.424335 -1.953304 KCAL/ANGSTROM 125 44 C ANGLE 119.307369 2.723954 KCAL/RADIAN 126 44 C DIHEDRAL 0.044493 -0.902719 KCAL/RADIAN 127 45 C BOND 1.366355 -0.117694 KCAL/ANGSTROM 128 45 C ANGLE 120.505120 -1.710482 KCAL/RADIAN 129 45 C DIHEDRAL 0.460703 -0.322057 KCAL/RADIAN 130 46 C BOND 1.400245 -1.040866 KCAL/ANGSTROM 131 46 C ANGLE 120.584315 -2.809179 KCAL/RADIAN 132 46 C DIHEDRAL 180.960757 1.885959 KCAL/RADIAN 133 47 C BOND 1.425152 -0.126574 KCAL/ANGSTROM 134 47 C ANGLE 118.898889 -2.236087 KCAL/RADIAN 135 47 C DIHEDRAL 0.352119 0.790580 KCAL/RADIAN 136 48 C BOND 1.367178 2.764936 KCAL/ANGSTROM 137 48 C ANGLE 120.739952 -1.188365 KCAL/RADIAN 138 48 C DIHEDRAL -0.087592 0.048932 KCAL/RADIAN 139 49 H BOND 1.096010 0.002229 KCAL/ANGSTROM 140 49 H ANGLE 118.416161 -0.017369 KCAL/RADIAN 141 49 H DIHEDRAL 179.032340 -0.651053 KCAL/RADIAN 142 50 H BOND 1.095980 -0.022073 KCAL/ANGSTROM 143 50 H ANGLE 120.523336 -0.003865 KCAL/RADIAN 144 50 H DIHEDRAL 180.060451 0.107932 KCAL/RADIAN 145 51 H BOND 1.095670 -0.005775 KCAL/ANGSTROM 146 51 H ANGLE 118.682000 0.140799 KCAL/RADIAN 147 51 H DIHEDRAL 180.065561 -0.056960 KCAL/RADIAN 148 52 H BOND 1.096071 -0.016401 KCAL/ANGSTROM 149 52 H ANGLE 120.492263 -0.097387 KCAL/RADIAN 150 52 H DIHEDRAL 179.996154 0.069809 KCAL/RADIAN 151 53 H BOND 1.095851 -0.094305 KCAL/ANGSTROM 152 53 H ANGLE 118.704954 0.190115 KCAL/RADIAN 153 53 H DIHEDRAL 180.101886 0.038411 KCAL/RADIAN 154 54 H BOND 1.096095 0.083668 KCAL/ANGSTROM 155 54 H ANGLE 120.546896 0.000088 KCAL/RADIAN 156 54 H DIHEDRAL 179.770036 -0.015053 KCAL/RADIAN 157 55 H BOND 1.095790 -0.002062 KCAL/ANGSTROM 158 55 H ANGLE 118.736104 0.002150 KCAL/RADIAN 159 55 H DIHEDRAL 180.181261 0.211132 KCAL/RADIAN 160 56 H BOND 1.095930 -0.043646 KCAL/ANGSTROM 161 56 H ANGLE 120.412130 -0.478199 KCAL/RADIAN 162 56 H DIHEDRAL 179.915704 -0.031673 KCAL/RADIAN 163 57 H BOND 1.095828 -0.019349 KCAL/ANGSTROM 164 57 H ANGLE 118.645752 0.013592 KCAL/RADIAN 165 57 H DIHEDRAL 180.397056 -0.352446 KCAL/RADIAN 166 58 H BOND 1.095972 -0.063743 KCAL/ANGSTROM 167 58 H ANGLE 120.815673 0.509559 KCAL/RADIAN 168 58 H DIHEDRAL 182.811171 2.281217 KCAL/RADIAN 169 59 H BOND 1.095933 -0.010396 KCAL/ANGSTROM 170 59 H ANGLE 118.520382 -0.088753 KCAL/RADIAN 171 59 H DIHEDRAL 180.219977 0.369560 KCAL/RADIAN 172 60 H BOND 1.095925 -0.052045 KCAL/ANGSTROM 173 60 H ANGLE 120.475026 -0.133039 KCAL/RADIAN 174 60 H DIHEDRAL 176.968644 -2.524030 KCAL/RADIAN 175 61 H BOND 1.095781 -0.020494 KCAL/ANGSTROM 176 61 H ANGLE 118.589837 -0.079664 KCAL/RADIAN 177 61 H DIHEDRAL 179.788963 0.148093 KCAL/RADIAN 178 62 H BOND 1.096086 0.068971 KCAL/ANGSTROM 179 62 H ANGLE 120.483943 -0.094771 KCAL/RADIAN 180 62 H DIHEDRAL 180.126999 0.045134 KCAL/RADIAN 181 63 H BOND 1.095751 -0.121512 KCAL/ANGSTROM 182 63 H ANGLE 118.678780 0.444909 KCAL/RADIAN 183 63 H DIHEDRAL 179.977760 0.047321 KCAL/RADIAN 184 64 H BOND 1.096059 0.088054 KCAL/ANGSTROM 185 64 H ANGLE 120.476719 -0.363226 KCAL/RADIAN 186 64 H DIHEDRAL 179.956214 0.011407 KCAL/RADIAN 187 65 H BOND 1.095810 0.010811 KCAL/ANGSTROM 188 65 H ANGLE 118.683098 -0.031846 KCAL/RADIAN 189 65 H DIHEDRAL 179.752203 0.076029 KCAL/RADIAN 190 66 H BOND 1.096163 -0.039103 KCAL/ANGSTROM 191 66 H ANGLE 120.584110 0.406623 KCAL/RADIAN 192 66 H DIHEDRAL 179.900061 -0.215367 KCAL/RADIAN 193 67 H BOND 1.095787 0.001157 KCAL/ANGSTROM 194 67 H ANGLE 118.710468 0.036194 KCAL/RADIAN 195 67 H DIHEDRAL 179.693397 -0.081788 KCAL/RADIAN 196 68 H BOND 1.096040 -0.042898 KCAL/ANGSTROM 197 68 H ANGLE 120.473374 -0.152813 KCAL/RADIAN 198 68 H DIHEDRAL 179.765549 -0.256549 KCAL/RADIAN 199 69 H BOND 1.095746 -0.001208 KCAL/ANGSTROM 200 69 H ANGLE 118.760502 -0.012441 KCAL/RADIAN 201 69 H DIHEDRAL 180.229726 0.141990 KCAL/RADIAN 202 70 H BOND 1.096176 0.046203 KCAL/ANGSTROM 203 70 H ANGLE 120.687322 0.434842 KCAL/RADIAN 204 70 H DIHEDRAL 180.210037 0.077109 KCAL/RADIAN 205 71 H BOND 1.095812 -0.034960 KCAL/ANGSTROM 206 71 H ANGLE 118.651369 0.098043 KCAL/RADIAN 207 71 H DIHEDRAL 180.126936 -0.040824 KCAL/RADIAN 208 72 H BOND 1.095886 -0.075581 KCAL/ANGSTROM 209 72 H ANGLE 120.477418 0.017047 KCAL/RADIAN 210 72 H DIHEDRAL 181.304584 0.747644 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 1.42616 * 1 3 C 1.42607 * 119.82942 * 2 1 4 C 1.42795 * 119.96646 * -1.76796 * 3 2 1 5 C 1.42826 * 120.11646 * 2.03209 * 4 3 2 6 C 1.43091 * 119.94649 * -0.95885 * 5 4 3 7 C 1.40132 * 120.27753 * 179.47504 * 1 2 3 8 C 1.42603 * 118.62387 * -0.64562 * 7 1 2 9 C 1.36552 * 121.08404 * 0.85450 * 8 7 1 10 C 1.39932 * 119.92716 * 177.78976 * 2 3 4 11 C 1.42679 * 119.37311 * 1.41379 * 10 2 3 12 C 1.36534 * 120.53055 * -1.24803 * 11 10 2 13 C 1.40091 * 119.92182 * -179.69262 * 3 4 5 14 C 1.42244 * 119.31102 * 0.55741 * 13 3 4 15 C 1.36765 * 120.78441 * -0.63748 * 14 13 3 16 C 1.40090 * 120.00598 * 179.50949 * 4 5 6 17 C 1.42568 * 119.51898 * 0.25185 * 16 4 5 18 C 1.36525 * 120.41988 * -0.18263 * 17 16 4 19 C 1.40033 * 120.39988 * 179.27556 * 5 6 1 20 C 1.42578 * 119.07330 * 0.89258 * 19 5 6 21 C 1.36565 * 120.67872 * -1.22373 * 20 19 5 22 C 1.40026 * 121.02535 * 179.92215 * 6 1 2 23 C 1.42597 * 118.49337 * -0.23116 * 22 6 1 24 C 1.36664 * 120.88224 * -0.24169 * 23 22 6 25 C 4.67546 * 94.98185 * 93.63518 * 2 1 6 26 C 1.42566 * 95.56033 * 176.89906 * 25 2 1 27 C 1.42480 * 120.00555 * 93.66239 * 26 25 2 28 C 1.42955 * 119.84046 * -0.17023 * 27 26 25 29 C 1.43097 * 119.99443 * 0.29101 * 28 27 26 30 C 1.42759 * 120.14902 * -0.23609 * 29 28 27 31 C 1.40317 * 119.96924 * -178.83096 * 25 26 27 32 C 1.42571 * 119.15590 * -1.74979 * 31 25 26 33 C 1.36575 * 120.67260 * 1.76815 * 32 31 25 34 C 1.40039 * 119.83347 * -179.50752 * 26 27 28 35 C 1.42582 * 119.22092 * -0.22824 * 34 26 27 36 C 1.36579 * 120.85346 * 0.15632 * 35 34 26 37 C 1.40095 * 119.91843 * -179.36595 * 27 28 29 38 C 1.42418 * 119.29786 * -0.57529 * 37 27 28 39 C 1.36617 * 120.57304 * 0.62804 * 38 37 27 40 C 1.39966 * 119.91950 * -179.94083 * 28 29 30 41 C 1.42543 * 119.51614 * -0.62763 * 40 28 29 42 C 1.36515 * 120.47859 * 0.67292 * 41 40 28 43 C 1.40115 * 120.06036 * 179.98939 * 29 30 25 44 C 1.42433 * 119.30737 * 0.04449 * 43 29 30 45 C 1.36635 * 120.50512 * 0.46070 * 44 43 29 46 C 1.40025 * 120.58432 * -179.03924 * 30 25 26 47 C 1.42515 * 118.89889 * 0.35212 * 46 30 25 48 C 1.36718 * 120.73995 * -0.08759 * 47 46 30 49 H 1.09601 * 118.41616 * 179.03234 * 8 7 9 50 H 1.09598 * 120.52334 * -179.93955 * 9 8 10 51 H 1.09567 * 118.68200 * -179.93444 * 11 10 12 52 H 1.09607 * 120.49226 * 179.99615 * 12 11 13 53 H 1.09585 * 118.70495 * -179.89811 * 14 13 15 54 H 1.09610 * 120.54690 * 179.77004 * 15 14 16 55 H 1.09579 * 118.73610 * -179.81874 * 17 16 18 56 H 1.09593 * 120.41213 * 179.91570 * 18 17 19 57 H 1.09583 * 118.64575 * -179.60294 * 20 19 21 58 H 1.09597 * 120.81567 * -177.18883 * 21 20 22 59 H 1.09593 * 118.52038 * -179.78002 * 23 22 24 60 H 1.09592 * 120.47503 * 176.96864 * 24 23 7 61 H 1.09578 * 118.58984 * 179.78896 * 32 31 33 62 H 1.09609 * 120.48394 * -179.87300 * 33 32 34 63 H 1.09575 * 118.67878 * 179.97776 * 35 34 36 64 H 1.09606 * 120.47672 * 179.95621 * 36 35 37 65 H 1.09581 * 118.68310 * 179.75220 * 38 37 39 66 H 1.09616 * 120.58411 * 179.90006 * 39 38 40 67 H 1.09579 * 118.71047 * 179.69340 * 41 40 42 68 H 1.09604 * 120.47337 * 179.76555 * 42 41 43 69 H 1.09575 * 118.76050 * -179.77027 * 44 43 45 70 H 1.09618 * 120.68732 * -179.78996 * 45 44 46 71 H 1.09581 * 118.65137 * -179.87306 * 47 46 48 72 H 1.09589 * 120.47742 * -178.69542 * 48 47 31 MOLECULAR POINT GROUP : C2 EIGENVALUES -43.53331 -43.42027 -39.52267 -39.51413 -39.44913 -39.42066 -34.84906 -34.84124 -34.80002 -34.79056 -33.09080 -33.05048 -31.04693 -31.02470 -29.14372 -29.12820 -28.03908 -28.02623 -28.02051 -27.99711 -26.08708 -26.07472 -26.06360 -26.06231 -22.62581 -22.62295 -22.61631 -22.60986 -22.22015 -22.20713 -22.03344 -22.03125 -22.02651 -22.02289 -18.98350 -18.97692 -18.83304 -18.83096 -18.78399 -18.77788 -18.32280 -18.31452 -18.31021 -18.29506 -18.18347 -18.18102 -16.42809 -16.42432 -16.42014 -16.41439 -16.06114 -16.06052 -16.05755 -16.05352 -15.34605 -15.33875 -15.32651 -15.32041 -14.93975 -14.91815 -14.79068 -14.77705 -14.75950 -14.75520 -14.67708 -14.67173 -14.66768 -14.66265 -14.28797 -14.28571 -14.28273 -14.28113 -13.53394 -13.53073 -13.52265 -13.51613 -13.26494 -13.26334 -13.13211 -13.12959 -13.01594 -13.00827 -12.80373 -12.79618 -12.79204 -12.78991 -11.88348 -11.87723 -11.86954 -11.86477 -11.81140 -11.80549 -11.80469 -11.79886 -11.24241 -11.23870 -10.12054 -10.11788 -9.85789 -9.85434 -9.58960 -9.58746 -9.58149 -9.57641 -8.20199 -8.19745 -8.18935 -8.18609 -0.97091 -0.96879 -0.96428 -0.96163 0.26891 0.26998 0.27323 0.27561 0.41639 0.41687 0.66931 0.67096 1.51653 1.51899 1.89758 1.89864 1.89936 1.90060 2.87311 2.87460 2.97678 2.98582 2.98748 2.98829 3.01425 3.02166 3.02369 3.02576 3.12881 3.12998 3.16213 3.17070 3.17767 3.17843 3.19346 3.19393 3.20578 3.21033 3.21081 3.21436 3.56088 3.57367 3.59051 3.59144 3.62535 3.62954 3.63358 3.63666 3.73340 3.74348 3.74659 3.75081 3.75678 3.75893 3.85828 3.86292 3.98553 3.99237 3.99429 4.00136 4.41357 4.41962 4.42499 4.42880 4.45408 4.45840 4.46031 4.46307 4.91875 4.92242 4.92510 4.92624 4.92953 4.93124 4.98591 4.98635 4.98773 4.98857 5.02527 5.02926 5.03985 5.04204 5.17167 5.17287 5.43936 5.44075 5.64266 5.64405 5.64445 5.64566 5.69463 5.69772 5.73013 5.73067 5.73466 5.73549 6.18740 6.18868 6.19025 6.19117 6.32469 6.32494 6.32641 6.32815 6.65209 6.65331 6.70525 6.70598 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.003408 4.0034 2 C -0.003845 4.0038 3 C -0.005384 4.0054 4 C -0.005136 4.0051 5 C -0.005519 4.0055 6 C -0.004594 4.0046 7 C -0.033217 4.0332 8 C -0.089132 4.0891 9 C -0.084711 4.0847 10 C -0.030152 4.0302 11 C -0.084969 4.0850 12 C -0.083541 4.0835 13 C -0.029688 4.0297 14 C -0.083581 4.0836 15 C -0.087251 4.0873 16 C -0.031829 4.0318 17 C -0.085346 4.0853 18 C -0.088337 4.0883 19 C -0.033155 4.0332 20 C -0.085983 4.0860 21 C -0.087807 4.0878 22 C -0.033779 4.0338 23 C -0.088246 4.0882 24 C -0.086632 4.0866 25 C -0.004160 4.0042 26 C -0.003476 4.0035 27 C -0.004750 4.0048 28 C -0.004571 4.0046 29 C -0.005722 4.0057 30 C -0.005374 4.0054 31 C -0.031154 4.0312 32 C -0.084290 4.0843 33 C -0.089031 4.0890 34 C -0.032453 4.0325 35 C -0.087042 4.0870 36 C -0.088537 4.0885 37 C -0.033707 4.0337 38 C -0.087907 4.0879 39 C -0.087211 4.0872 40 C -0.033490 4.0335 41 C -0.087645 4.0876 42 C -0.085268 4.0853 43 C -0.031624 4.0316 44 C -0.085618 4.0856 45 C -0.083542 4.0835 46 C -0.029307 4.0293 47 C -0.082908 4.0829 48 C -0.086196 4.0862 49 H 0.103503 0.8965 50 H 0.104003 0.8960 51 H 0.105382 0.8946 52 H 0.104774 0.8952 53 H 0.105304 0.8947 54 H 0.104894 0.8951 55 H 0.105616 0.8944 56 H 0.104056 0.8959 57 H 0.104815 0.8952 58 H 0.104542 0.8955 59 H 0.104209 0.8958 60 H 0.104144 0.8959 61 H 0.104830 0.8952 62 H 0.103446 0.8966 63 H 0.104305 0.8957 64 H 0.104555 0.8954 65 H 0.105175 0.8948 66 H 0.103692 0.8963 67 H 0.105241 0.8948 68 H 0.104058 0.8959 69 H 0.105551 0.8944 70 H 0.104540 0.8955 71 H 0.105308 0.8947 72 H 0.104281 0.8957 DIPOLE X Y Z TOTAL POINT-CHG. 0.001 0.035 -0.018 0.039 HYBRID 0.007 0.003 0.000 0.007 SUM 0.008 0.037 -0.018 0.042 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4262 0.0000 0.0000 3 C 2.1355 1.2371 0.0000 4 C 1.4177 2.4709 -0.0382 5 C -0.0106 2.4695 -0.0326 6 C -0.7236 1.2291 -0.0094 7 C -0.7065 -1.2101 -0.0111 8 C 0.0300 -2.4310 -0.0364 9 C 1.3955 -2.4308 -0.0322 10 C 2.1309 -1.2088 -0.0094 11 C 3.5574 -1.1875 0.0118 12 C 4.2333 -0.0012 0.0154 13 C 3.5364 1.2435 0.0009 14 C 4.2272 2.4867 -0.0245 15 C 3.5400 3.6686 -0.0626 16 C 2.1169 3.6844 -0.0713 17 C 1.3925 4.9121 -0.0937 18 C 0.0273 4.9095 -0.0869 19 C -0.7047 3.6855 -0.0573 20 C -2.1303 3.6699 -0.0396 21 C -2.8141 2.4879 -0.0242 22 C -2.1238 1.2423 -0.0111 23 C -2.8158 -0.0045 -0.0083 24 C -2.1308 -1.1870 -0.0090 25 C 1.8322 -0.2599 4.6505 26 C 3.2557 -0.3373 4.6608 27 C 4.0327 0.8479 4.8075 28 C 3.3814 2.1135 4.9404 29 C 1.9524 2.1870 4.9323 30 C 1.1742 0.9991 4.7865 31 C 1.0674 -1.4302 4.5307 32 C 1.7325 -2.6825 4.3826 33 C 3.0965 -2.7525 4.3930 34 C 3.8936 -1.5782 4.5409 35 C 5.3182 -1.6335 4.5630 36 C 6.0613 -0.4960 4.7022 37 C 5.4317 0.7763 4.8290 38 C 6.1887 1.9741 4.9716 39 C 5.5619 3.1812 5.0994 40 C 4.1397 3.2810 5.0849 41 C 3.4779 4.5374 5.2094 42 C 2.1145 4.6054 5.2023 43 C 1.3185 3.4293 5.0664 44 C -0.1045 3.4906 5.0564 45 C -0.8470 2.3509 4.9270 46 C -0.2240 1.0748 4.7967 47 C -0.9797 -0.1275 4.6767 48 C -0.3541 -1.3366 4.5516 49 H -0.5260 -3.3755 -0.0431 50 H 1.9523 -3.3747 -0.0475 51 H 4.0975 -2.1407 0.0241 52 H 5.3292 0.0145 0.0297 53 H 5.3229 2.4803 -0.0146 54 H 4.0763 4.6243 -0.0833 55 H 1.9524 5.8537 -0.1195 56 H -0.5294 5.8534 -0.1027 57 H -2.6662 4.6258 -0.0453 58 H -3.9091 2.4721 -0.0678 59 H -3.9117 0.0053 -0.0093 60 H -2.6682 -2.1407 0.0420 61 H 1.1262 -3.5875 4.2638 62 H 3.6045 -3.7177 4.2852 63 H 5.8082 -2.6088 4.4663 64 H 7.1561 -0.5457 4.7191 65 H 7.2825 1.9071 4.9809 66 H 6.1443 4.1023 5.2179 67 H 4.0846 5.4437 5.3158 68 H 1.6056 5.5707 5.3053 69 H -0.5908 4.4680 5.1504 70 H -1.9422 2.3948 4.9173 71 H -2.0736 -0.0635 4.6845 72 H -0.9394 -2.2568 4.4435 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15328 0.92528 0.92782 0.99703 1.15257 0.92395 0.92919 0.99814 1.15390 0.93030 0.92345 0.99772 1.15428 0.92490 0.92840 0.99756 1.15530 0.92552 0.92830 0.99640 1.15456 0.92970 0.92370 0.99664 1.16137 0.93613 0.93457 1.00116 1.17735 0.94757 0.96055 1.00365 1.17742 0.94680 0.96114 0.99935 1.16124 0.93677 0.93315 0.99900 1.17723 0.93369 0.97310 1.00095 1.17759 0.98000 0.92814 0.99781 1.16063 0.93181 0.93841 0.99884 1.17718 0.97989 0.92821 0.99830 1.17775 0.93500 0.97343 1.00107 1.16090 0.93743 0.93348 1.00002 1.17774 0.94766 0.96033 0.99962 1.17749 0.94827 0.95977 1.00280 1.16129 0.93636 0.93361 1.00189 1.17749 0.93525 0.97270 1.00055 1.17680 0.97963 0.92805 1.00332 1.16084 0.93229 0.93809 1.00256 1.17787 0.97945 0.92872 1.00221 1.17706 0.93458 0.97277 1.00223 1.15378 0.92458 0.92883 0.99696 1.15264 0.92514 0.92934 0.99636 1.15398 0.92952 0.92511 0.99615 1.15506 0.92525 0.92846 0.99580 1.15511 0.92420 0.93013 0.99628 1.15382 0.93044 0.92424 0.99687 1.16179 0.93663 0.93441 0.99832 1.17743 0.94962 0.95867 0.99858 1.17757 0.94523 0.96335 1.00288 1.16131 0.93610 0.93426 1.00079 1.17735 0.93301 0.97512 1.00157 1.17756 0.98006 0.92923 1.00168 1.16086 0.93247 0.93884 1.00154 1.17714 0.97831 0.93019 1.00226 1.17775 0.93753 0.97149 1.00044 1.16105 0.93621 0.93526 1.00096 1.17719 0.95057 0.95724 1.00265 1.17762 0.94492 0.96379 0.99893 1.16131 0.93741 0.93360 0.99930 1.17718 0.93259 0.97493 1.00092 1.17741 0.98073 0.92786 0.99754 1.16084 0.93142 0.93884 0.99822 1.17746 0.97873 0.92899 0.99773 1.17744 0.93644 0.97188 1.00044 0.89650 0.89600 0.89462 0.89523 0.89470 0.89511 0.89438 0.89594 0.89519 0.89546 0.89579 0.89586 0.89517 0.89655 0.89570 0.89544 0.89483 0.89631 0.89476 0.89594 0.89445 0.89546 0.89469 0.89572 TOTAL CPU TIME: 1576.94 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM