******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Sat Jul 19 17:25:43 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 C 1.41815 * 120.00000 * 180.00000 * 8 7 1 26 C 1.41815 * 120.00000 * 0.00000 * 25 8 7 27 C 1.41815 * 120.00000 * 0.00000 * 26 25 8 28 C 1.41815 * 120.00000 * 180.00000 * 9 8 7 29 C 1.41815 * 120.00000 * 0.00000 * 28 9 8 30 C 1.41815 * 120.00000 * 0.00000 * 29 28 9 31 C 1.41815 * 120.00000 * 0.00000 * 11 10 9 32 C 1.41815 * 120.00000 * 0.00000 * 31 11 10 33 C 1.41815 * 120.00000 * 180.00000 * 12 11 10 34 C 1.41815 * 120.00000 * 0.00000 * 33 12 11 35 C 1.41815 * 120.00000 * 0.00000 * 34 33 12 36 C 1.41815 * 120.00000 * 0.00000 * 14 13 12 37 C 1.41815 * 120.00000 * 0.00000 * 36 14 13 38 C 1.41815 * 120.00000 * 180.00000 * 15 14 13 39 C 1.41815 * 120.00000 * 0.00000 * 38 15 14 40 C 1.41815 * 120.00000 * 0.00000 * 39 38 15 41 C 1.41815 * 120.00000 * 0.00000 * 17 16 15 42 C 1.41815 * 120.00000 * 0.00000 * 41 17 16 43 C 1.41815 * 120.00000 * 180.00000 * 18 17 16 44 C 1.41815 * 120.00000 * 0.00000 * 43 18 17 45 C 1.41815 * 120.00000 * 0.00000 * 44 43 18 46 C 1.41815 * 120.00000 * 0.00000 * 20 19 18 47 C 1.41815 * 120.00000 * 0.00000 * 46 20 19 48 C 1.41815 * 120.00000 * 180.00000 * 21 20 19 49 C 1.41815 * 120.00000 * 0.00000 * 48 21 20 50 C 1.41815 * 120.00000 * 0.00000 * 49 48 21 51 C 1.41815 * 120.00000 * 0.00000 * 23 22 21 52 C 1.41815 * 120.00000 * 0.00000 * 51 23 22 53 C 1.41815 * 120.00000 * 180.00000 * 51 23 22 54 C 1.41815 * 120.00000 * 0.00000 * 53 51 23 55 H 1.09441 * 120.00000 * 180.00000 * 26 27 25 56 H 1.09441 * 120.00000 * 180.00000 * 30 25 29 57 H 1.09441 * 120.00000 * 180.00000 * 29 30 28 58 H 1.09441 * 120.00000 * 180.00000 * 32 28 31 59 H 1.09441 * 120.00000 * 180.00000 * 35 31 34 60 H 1.09441 * 120.00000 * 180.00000 * 34 35 33 61 H 1.09441 * 120.00000 * 180.00000 * 37 33 36 62 H 1.09441 * 120.00000 * 180.00000 * 40 36 39 63 H 1.09441 * 120.00000 * 180.00000 * 39 40 38 64 H 1.09441 * 120.00000 * 180.00000 * 42 38 41 65 H 1.09441 * 120.00000 * 180.00000 * 45 41 44 66 H 1.09441 * 120.00000 * 180.00000 * 44 45 43 67 H 1.09441 * 120.00000 * 180.00000 * 47 43 46 68 H 1.09441 * 120.00000 * 180.00000 * 50 46 49 69 H 1.09441 * 120.00000 * 180.00000 * 49 50 48 70 H 1.09441 * 120.00000 * 180.00000 * 52 48 51 71 H 1.09441 * 120.00000 * 180.00000 * 53 51 54 72 H 1.09441 * 120.00000 * 180.00000 * 54 53 27 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 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 : D6h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =117 CYCLE: 1 TIME: 43.262 TIME LEFT: 23.98H GRAD.: 585.633 HEAT: 217.7237 CYCLE: 2 TIME: 34.156 TIME LEFT: 23.97H GRAD.: 852.398 HEAT: 216.5497 CYCLE: 3 TIME: 37.865 TIME LEFT: 23.96H GRAD.: 917.284 HEAT: 215.5864 CYCLE: 4 TIME: 34.316 TIME LEFT: 23.95H GRAD.: 954.840 HEAT: 213.1869 CYCLE: 5 TIME: 35.616 TIME LEFT: 23.94H GRAD.: 910.346 HEAT: 211.0126 CYCLE: 6 TIME: 35.414 TIME LEFT: 23.93H GRAD.: 1036.207 HEAT: 209.1592 CYCLE: 7 TIME: 35.265 TIME LEFT: 23.92H GRAD.: 951.261 HEAT: 208.2116 CYCLE: 8 TIME: 31.861 TIME LEFT: 23.91H GRAD.: 831.106 HEAT: 206.3653 CYCLE: 9 TIME: 37.008 TIME LEFT: 23.90H GRAD.: 811.866 HEAT: 206.0440 CYCLE: 10 TIME: 33.293 TIME LEFT: 23.89H GRAD.: 779.842 HEAT: 205.2924 CYCLE: 11 TIME: 32.596 TIME LEFT: 23.89H GRAD.: 772.692 HEAT: 205.0197 CYCLE: 12 TIME: 32.967 TIME LEFT: 23.88H GRAD.: 715.759 HEAT: 204.6255 CYCLE: 13 TIME: 32.763 TIME LEFT: 23.87H GRAD.: 672.029 HEAT: 204.2030 CYCLE: 14 TIME: 30.545 TIME LEFT: 23.86H GRAD.: 566.106 HEAT: 203.6835 CYCLE: 15 TIME: 21.192 TIME LEFT: 23.85H GRAD.: 316.549 HEAT: 200.8451 CYCLE: 16 TIME: 49.542 TIME LEFT: 23.84H GRAD.: 326.283 HEAT: 199.4936 CYCLE: 17 TIME: 53.066 TIME LEFT: 23.82H GRAD.: 161.181 HEAT: 198.7942 CYCLE: 18 TIME: 26.570 TIME LEFT: 23.82H GRAD.: 273.296 HEAT: 198.4604 CYCLE: 19 TIME: 26.846 TIME LEFT: 23.81H GRAD.: 321.079 HEAT: 198.1943 CYCLE: 20 TIME: 27.138 TIME LEFT: 23.80H GRAD.: 333.696 HEAT: 197.8745 CYCLE: 21 TIME: 30.501 TIME LEFT: 23.79H GRAD.: 246.823 HEAT: 197.4493 CYCLE: 22 TIME: 26.354 TIME LEFT: 23.79H GRAD.: 238.805 HEAT: 197.2064 CYCLE: 23 TIME: 25.627 TIME LEFT: 23.78H GRAD.: 240.722 HEAT: 196.8875 CYCLE: 24 TIME: 25.246 TIME LEFT: 23.77H GRAD.: 254.668 HEAT: 196.7692 CYCLE: 25 TIME: 25.938 TIME LEFT: 23.76H GRAD.: 221.439 HEAT: 196.6595 CYCLE: 26 TIME: 22.678 TIME LEFT: 23.76H GRAD.: 196.724 HEAT: 196.5670 CYCLE: 27 TIME: 21.356 TIME LEFT: 23.75H GRAD.: 142.700 HEAT: 196.4617 CYCLE: 28 TIME: 26.767 TIME LEFT: 23.74H GRAD.: 101.211 HEAT: 196.3841 CYCLE: 29 TIME: 21.261 TIME LEFT: 23.74H GRAD.: 109.022 HEAT: 196.3253 CYCLE: 30 TIME: 21.414 TIME LEFT: 23.73H GRAD.: 106.169 HEAT: 196.2881 CYCLE: 31 TIME: 21.297 TIME LEFT: 23.73H GRAD.: 88.142 HEAT: 196.1981 CYCLE: 32 TIME: 21.474 TIME LEFT: 23.72H GRAD.: 100.658 HEAT: 196.1320 CYCLE: 33 TIME: 21.371 TIME LEFT: 23.72H GRAD.: 74.323 HEAT: 196.0539 CYCLE: 34 TIME: 20.123 TIME LEFT: 23.71H GRAD.: 72.516 HEAT: 195.9995 CYCLE: 35 TIME: 21.244 TIME LEFT: 23.70H GRAD.: 91.711 HEAT: 195.9388 CYCLE: 36 TIME: 21.216 TIME LEFT: 23.70H GRAD.: 115.061 HEAT: 195.9189 CYCLE: 37 TIME: 51.038 TIME LEFT: 23.68H GRAD.: 86.840 HEAT: 195.7974 CYCLE: 38 TIME: 51.479 TIME LEFT: 23.67H GRAD.: 67.625 HEAT: 195.7012 CYCLE: 39 TIME: 29.931 TIME LEFT: 23.66H GRAD.: 84.074 HEAT: 195.6694 CYCLE: 40 TIME: 26.367 TIME LEFT: 23.65H GRAD.: 60.960 HEAT: 195.6421 CYCLE: 41 TIME: 29.410 TIME LEFT: 23.65H GRAD.: 55.026 HEAT: 195.6245 CYCLE: 42 TIME: 26.132 TIME LEFT: 23.64H GRAD.: 52.681 HEAT: 195.6210 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 43 TIME: 34.378 TIME LEFT: 23.63H GRAD.: 48.391 HEAT: 195.6210 CYCLE: 44 TIME: 50.223 TIME LEFT: 23.61H GRAD.: 95.550 HEAT: 195.5936 CYCLE: 45 TIME: 57.132 TIME LEFT: 23.60H GRAD.: 122.353 HEAT: 195.5554 CYCLE: 46 TIME: 48.876 TIME LEFT: 23.59H GRAD.: 149.313 HEAT: 195.5260 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION SINCE COS WAS JUST RESET,THE SEARCH IS BEING ENDED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Sat Jul 19 17:52:36 1997 FINAL HEAT OF FORMATION = 195.51981 KCAL = 818.05490 KJ TOTAL ENERGY = -6674.09183 EV ELECTRONIC ENERGY = -82019.81338 EV POINT GROUP: D3d CORE-CORE REPULSION = 75345.72155 EV GRADIENT NORM = 138.71429 IONIZATION POTENTIAL = 7.58796 NO. OF FILLED LEVELS = 117 MOLECULAR WEIGHT = 666.736 SCF CALCULATIONS = 131 COMPUTATION TIME = 26 MINUTES AND 21.461 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.408429 18.131721 KCAL/ANGSTROM 2 3 C BOND 1.415446 40.056448 KCAL/ANGSTROM 3 3 C ANGLE 119.984385 55.340570 KCAL/RADIAN 4 4 C BOND 1.411441 7.000846 KCAL/ANGSTROM 5 4 C ANGLE 120.015978 12.595408 KCAL/RADIAN 6 4 C DIHEDRAL 0.018787 6.514434 KCAL/RADIAN 7 5 C BOND 1.407039 -20.671162 KCAL/ANGSTROM 8 5 C ANGLE 119.969943 -9.511864 KCAL/RADIAN 9 5 C DIHEDRAL 0.024645 5.913787 KCAL/RADIAN 10 6 C BOND 1.417330 -20.461184 KCAL/ANGSTROM 11 6 C ANGLE 119.956373 -44.539439 KCAL/RADIAN 12 6 C DIHEDRAL 0.051562 2.778686 KCAL/RADIAN 13 7 C BOND 1.431932 -4.334850 KCAL/ANGSTROM 14 7 C ANGLE 119.991159 -32.430062 KCAL/RADIAN 15 7 C DIHEDRAL 180.186514 4.165926 KCAL/RADIAN 16 8 C BOND 1.415389 11.177739 KCAL/ANGSTROM 17 8 C ANGLE 119.926094 -21.566172 KCAL/RADIAN 18 8 C DIHEDRAL -0.103176 -0.632191 KCAL/RADIAN 19 9 C BOND 1.429819 -0.253928 KCAL/ANGSTROM 20 9 C ANGLE 119.893636 -6.772335 KCAL/RADIAN 21 9 C DIHEDRAL 0.200913 1.027002 KCAL/RADIAN 22 10 C BOND 1.429623 1.656965 KCAL/ANGSTROM 23 10 C ANGLE 120.010784 31.531528 KCAL/RADIAN 24 10 C DIHEDRAL 180.214157 0.620786 KCAL/RADIAN 25 11 C BOND 1.412246 -0.331705 KCAL/ANGSTROM 26 11 C ANGLE 119.980388 20.650950 KCAL/RADIAN 27 11 C DIHEDRAL -0.084105 1.019767 KCAL/RADIAN 28 12 C BOND 1.429369 -9.696751 KCAL/ANGSTROM 29 12 C ANGLE 119.989584 7.174608 KCAL/RADIAN 30 12 C DIHEDRAL -0.074682 0.399249 KCAL/RADIAN 31 13 C BOND 1.432167 0.056262 KCAL/ANGSTROM 32 13 C ANGLE 119.983336 -18.472712 KCAL/RADIAN 33 13 C DIHEDRAL 180.078937 0.943773 KCAL/RADIAN 34 14 C BOND 1.409746 3.296075 KCAL/ANGSTROM 35 14 C ANGLE 119.935274 -9.895539 KCAL/RADIAN 36 14 C DIHEDRAL -0.013091 1.960242 KCAL/RADIAN 37 15 C BOND 1.425434 -12.255133 KCAL/ANGSTROM 38 15 C ANGLE 120.040157 5.320921 KCAL/RADIAN 39 15 C DIHEDRAL 0.070616 1.222257 KCAL/RADIAN 40 16 C BOND 1.430493 -0.591086 KCAL/ANGSTROM 41 16 C ANGLE 120.139171 12.574118 KCAL/RADIAN 42 16 C DIHEDRAL 180.130415 1.005850 KCAL/RADIAN 43 17 C BOND 1.407525 -2.742812 KCAL/ANGSTROM 44 17 C ANGLE 119.757522 8.297846 KCAL/RADIAN 45 17 C DIHEDRAL -0.175893 1.633403 KCAL/RADIAN 46 18 C BOND 1.431235 -4.943253 KCAL/ANGSTROM 47 18 C ANGLE 120.247664 5.680693 KCAL/RADIAN 48 18 C DIHEDRAL -0.117777 0.578128 KCAL/RADIAN 49 19 C BOND 1.431463 -6.054441 KCAL/ANGSTROM 50 19 C ANGLE 119.909387 -34.710724 KCAL/RADIAN 51 19 C DIHEDRAL 179.509818 -0.957343 KCAL/RADIAN 52 20 C BOND 1.410831 2.890717 KCAL/ANGSTROM 53 20 C ANGLE 119.908224 -27.710442 KCAL/RADIAN 54 20 C DIHEDRAL 0.364970 1.132413 KCAL/RADIAN 55 21 C BOND 1.429000 -0.450069 KCAL/ANGSTROM 56 21 C ANGLE 120.042873 -11.746786 KCAL/RADIAN 57 21 C DIHEDRAL 0.032676 1.157957 KCAL/RADIAN 58 22 C BOND 1.430984 4.431450 KCAL/ANGSTROM 59 22 C ANGLE 120.011375 42.445070 KCAL/RADIAN 60 22 C DIHEDRAL 180.003947 -5.609970 KCAL/RADIAN 61 23 C BOND 1.413061 -0.633893 KCAL/ANGSTROM 62 23 C ANGLE 120.006609 31.993746 KCAL/RADIAN 63 23 C DIHEDRAL 0.158333 -4.815090 KCAL/RADIAN 64 24 C BOND 1.429310 -4.875459 KCAL/ANGSTROM 65 24 C ANGLE 119.889245 -0.715903 KCAL/RADIAN 66 24 C DIHEDRAL -0.105776 -1.457109 KCAL/RADIAN 67 25 C BOND 1.415409 1.096583 KCAL/ANGSTROM 68 25 C ANGLE 119.735700 6.753651 KCAL/RADIAN 69 25 C DIHEDRAL 180.003897 -3.114687 KCAL/RADIAN 70 26 C BOND 1.399146 -4.981140 KCAL/ANGSTROM 71 26 C ANGLE 119.395827 0.118014 KCAL/RADIAN 72 26 C DIHEDRAL 0.189543 -3.033336 KCAL/RADIAN 73 27 C BOND 1.395679 -7.422442 KCAL/ANGSTROM 74 27 C ANGLE 121.451691 -0.805820 KCAL/RADIAN 75 27 C DIHEDRAL -0.118588 -1.642578 KCAL/RADIAN 76 28 C BOND 1.415376 3.099466 KCAL/ANGSTROM 77 28 C ANGLE 119.985241 7.054117 KCAL/RADIAN 78 28 C DIHEDRAL 179.726503 0.426558 KCAL/RADIAN 79 29 C BOND 1.440790 -0.109746 KCAL/ANGSTROM 80 29 C ANGLE 118.794961 8.200068 KCAL/RADIAN 81 29 C DIHEDRAL 0.325913 0.457725 KCAL/RADIAN 82 30 C BOND 1.356007 0.142997 KCAL/ANGSTROM 83 30 C ANGLE 121.044205 1.267249 KCAL/RADIAN 84 30 C DIHEDRAL -0.357588 0.048687 KCAL/RADIAN 85 31 C BOND 1.412147 -1.401615 KCAL/ANGSTROM 86 31 C ANGLE 119.949530 -2.188320 KCAL/RADIAN 87 31 C DIHEDRAL -0.065675 -0.710050 KCAL/RADIAN 88 32 C BOND 1.401952 3.914571 KCAL/ANGSTROM 89 32 C ANGLE 119.691754 -0.272785 KCAL/RADIAN 90 32 C DIHEDRAL -0.092563 -0.426223 KCAL/RADIAN 91 33 C BOND 1.413363 0.367587 KCAL/ANGSTROM 92 33 C ANGLE 119.972971 -3.232526 KCAL/RADIAN 93 33 C DIHEDRAL 179.980807 0.333180 KCAL/RADIAN 94 34 C BOND 1.443146 1.233325 KCAL/ANGSTROM 95 34 C ANGLE 119.485419 5.843425 KCAL/RADIAN 96 34 C DIHEDRAL -0.001745 0.115082 KCAL/RADIAN 97 35 C BOND 1.355815 -0.868910 KCAL/ANGSTROM 98 35 C ANGLE 119.869968 -5.548956 KCAL/RADIAN 99 35 C DIHEDRAL 0.030646 0.178820 KCAL/RADIAN 100 36 C BOND 1.415471 2.003236 KCAL/ANGSTROM 101 36 C ANGLE 119.772864 14.188553 KCAL/RADIAN 102 36 C DIHEDRAL 0.040083 -0.758497 KCAL/RADIAN 103 37 C BOND 1.398510 -2.732731 KCAL/ANGSTROM 104 37 C ANGLE 119.405625 2.618261 KCAL/RADIAN 105 37 C DIHEDRAL -0.048637 -0.232266 KCAL/RADIAN 106 38 C BOND 1.413710 -3.391923 KCAL/ANGSTROM 107 38 C ANGLE 119.865865 -9.713965 KCAL/RADIAN 108 38 C DIHEDRAL 180.032705 0.748482 KCAL/RADIAN 109 39 C BOND 1.440080 -1.873013 KCAL/ANGSTROM 110 39 C ANGLE 119.262946 -2.159154 KCAL/RADIAN 111 39 C DIHEDRAL -0.108477 0.391855 KCAL/RADIAN 112 40 C BOND 1.356297 2.446892 KCAL/ANGSTROM 113 40 C ANGLE 120.520080 -5.053812 KCAL/RADIAN 114 40 C DIHEDRAL 0.073903 0.379340 KCAL/RADIAN 115 41 C BOND 1.414695 0.762721 KCAL/ANGSTROM 116 41 C ANGLE 119.526118 0.121699 KCAL/RADIAN 117 41 C DIHEDRAL -0.114873 -0.961329 KCAL/RADIAN 118 42 C BOND 1.397640 -1.334394 KCAL/ANGSTROM 119 42 C ANGLE 119.835422 1.005799 KCAL/RADIAN 120 42 C DIHEDRAL 0.058430 -0.264936 KCAL/RADIAN 121 43 C BOND 1.412953 -0.330023 KCAL/ANGSTROM 122 43 C ANGLE 120.014670 -4.576383 KCAL/RADIAN 123 43 C DIHEDRAL 180.124220 0.471452 KCAL/RADIAN 124 44 C BOND 1.442512 -0.073886 KCAL/ANGSTROM 125 44 C ANGLE 119.275536 2.577216 KCAL/RADIAN 126 44 C DIHEDRAL 0.011267 0.465629 KCAL/RADIAN 127 45 C BOND 1.356867 1.142223 KCAL/ANGSTROM 128 45 C ANGLE 120.106358 -6.335321 KCAL/RADIAN 129 45 C DIHEDRAL -0.049704 0.339372 KCAL/RADIAN 130 46 C BOND 1.415287 1.673653 KCAL/ANGSTROM 131 46 C ANGLE 119.369630 5.804785 KCAL/RADIAN 132 46 C DIHEDRAL 0.226987 -0.044737 KCAL/RADIAN 133 47 C BOND 1.398177 -1.704513 KCAL/ANGSTROM 134 47 C ANGLE 119.874105 2.792867 KCAL/RADIAN 135 47 C DIHEDRAL 0.038617 0.021377 KCAL/RADIAN 136 48 C BOND 1.417314 2.464824 KCAL/ANGSTROM 137 48 C ANGLE 120.113065 5.072970 KCAL/RADIAN 138 48 C DIHEDRAL 179.945945 0.305309 KCAL/RADIAN 139 49 C BOND 1.441054 -1.468982 KCAL/ANGSTROM 140 49 C ANGLE 118.273838 0.663832 KCAL/RADIAN 141 49 C DIHEDRAL -0.455017 0.248266 KCAL/RADIAN 142 50 C BOND 1.354849 0.199081 KCAL/ANGSTROM 143 50 C ANGLE 121.462787 -0.401292 KCAL/RADIAN 144 50 C DIHEDRAL 0.518705 0.284119 KCAL/RADIAN 145 51 C BOND 1.410130 3.317181 KCAL/ANGSTROM 146 51 C ANGLE 120.004214 -21.869178 KCAL/RADIAN 147 51 C DIHEDRAL 0.578250 0.163124 KCAL/RADIAN 148 52 C BOND 1.403017 3.769809 KCAL/ANGSTROM 149 52 C ANGLE 119.501236 -1.114007 KCAL/RADIAN 150 52 C DIHEDRAL -0.985896 -0.842292 KCAL/RADIAN 151 53 C BOND 1.443095 0.522767 KCAL/ANGSTROM 152 53 C ANGLE 119.753042 16.891050 KCAL/RADIAN 153 53 C DIHEDRAL 179.723172 -1.022881 KCAL/RADIAN 154 54 C BOND 1.357254 -2.324360 KCAL/ANGSTROM 155 54 C ANGLE 119.457658 -4.540037 KCAL/RADIAN 156 54 C DIHEDRAL -0.030138 -0.883657 KCAL/RADIAN 157 55 H BOND 1.097423 0.016025 KCAL/ANGSTROM 158 55 H ANGLE 119.324378 -0.005089 KCAL/RADIAN 159 55 H DIHEDRAL 180.073221 0.046907 KCAL/RADIAN 160 56 H BOND 1.095932 -0.160073 KCAL/ANGSTROM 161 56 H ANGLE 117.733962 -0.029215 KCAL/RADIAN 162 56 H DIHEDRAL 180.077900 0.044621 KCAL/RADIAN 163 57 H BOND 1.095820 -0.144169 KCAL/ANGSTROM 164 57 H ANGLE 120.973697 0.169218 KCAL/RADIAN 165 57 H DIHEDRAL 179.712259 -0.157366 KCAL/RADIAN 166 58 H BOND 1.096883 -0.081419 KCAL/ANGSTROM 167 58 H ANGLE 119.594282 -0.100851 KCAL/RADIAN 168 58 H DIHEDRAL 180.158060 0.002099 KCAL/RADIAN 169 59 H BOND 1.096687 0.016982 KCAL/ANGSTROM 170 59 H ANGLE 117.354160 -0.095101 KCAL/RADIAN 171 59 H DIHEDRAL 179.925233 -0.010867 KCAL/RADIAN 172 60 H BOND 1.095241 -0.006968 KCAL/ANGSTROM 173 60 H ANGLE 121.547145 -0.032577 KCAL/RADIAN 174 60 H DIHEDRAL 180.132437 0.065029 KCAL/RADIAN 175 61 H BOND 1.097492 0.185495 KCAL/ANGSTROM 176 61 H ANGLE 119.382751 0.345195 KCAL/RADIAN 177 61 H DIHEDRAL 179.947702 -0.038701 KCAL/RADIAN 178 62 H BOND 1.096334 -0.051311 KCAL/ANGSTROM 179 62 H ANGLE 117.743398 -0.080760 KCAL/RADIAN 180 62 H DIHEDRAL 180.066416 0.107698 KCAL/RADIAN 181 63 H BOND 1.095677 -0.051309 KCAL/ANGSTROM 182 63 H ANGLE 121.210151 0.063867 KCAL/RADIAN 183 63 H DIHEDRAL 179.997061 -0.060341 KCAL/RADIAN 184 64 H BOND 1.096815 -0.267234 KCAL/ANGSTROM 185 64 H ANGLE 119.446630 0.010699 KCAL/RADIAN 186 64 H DIHEDRAL 180.022884 -0.066369 KCAL/RADIAN 187 65 H BOND 1.096726 0.011630 KCAL/ANGSTROM 188 65 H ANGLE 117.322374 -0.215547 KCAL/RADIAN 189 65 H DIHEDRAL 180.053683 0.053019 KCAL/RADIAN 190 66 H BOND 1.095267 -0.051786 KCAL/ANGSTROM 191 66 H ANGLE 121.418840 -0.030134 KCAL/RADIAN 192 66 H DIHEDRAL 179.953032 -0.045696 KCAL/RADIAN 193 67 H BOND 1.097406 0.241480 KCAL/ANGSTROM 194 67 H ANGLE 119.412581 0.051302 KCAL/RADIAN 195 67 H DIHEDRAL 179.899664 0.018754 KCAL/RADIAN 196 68 H BOND 1.096374 0.090160 KCAL/ANGSTROM 197 68 H ANGLE 117.842618 0.092644 KCAL/RADIAN 198 68 H DIHEDRAL 179.813667 -0.029961 KCAL/RADIAN 199 69 H BOND 1.096361 0.057694 KCAL/ANGSTROM 200 69 H ANGLE 120.767875 0.142130 KCAL/RADIAN 201 69 H DIHEDRAL 180.227414 0.042147 KCAL/RADIAN 202 70 H BOND 1.096868 -0.162149 KCAL/ANGSTROM 203 70 H ANGLE 119.611633 0.027741 KCAL/RADIAN 204 70 H DIHEDRAL 180.316528 0.051560 KCAL/RADIAN 205 71 H BOND 1.094946 -0.024598 KCAL/ANGSTROM 206 71 H ANGLE 118.807684 -0.058806 KCAL/RADIAN 207 71 H DIHEDRAL 179.923165 -0.145083 KCAL/RADIAN 208 72 H BOND 1.097100 0.299812 KCAL/ANGSTROM 209 72 H ANGLE 120.226560 -0.095303 KCAL/RADIAN 210 72 H DIHEDRAL 180.053514 0.138577 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 1.40843 * 1 3 C 1.41545 * 119.98438 * 2 1 4 C 1.41144 * 120.01598 * 0.01879 * 3 2 1 5 C 1.40704 * 119.96994 * 0.02465 * 4 3 2 6 C 1.41733 * 119.95637 * 0.05156 * 5 4 3 7 C 1.43193 * 119.99116 * -179.81349 * 1 2 3 8 C 1.41539 * 119.92609 * -0.10318 * 7 1 2 9 C 1.42982 * 119.89364 * 0.20091 * 8 7 1 10 C 1.42962 * 120.01078 * -179.78584 * 2 3 4 11 C 1.41225 * 119.98039 * -0.08411 * 10 2 3 12 C 1.42937 * 119.98958 * -0.07468 * 11 10 2 13 C 1.43217 * 119.98334 * -179.92106 * 3 4 5 14 C 1.40975 * 119.93527 * -0.01309 * 13 3 4 15 C 1.42543 * 120.04016 * 0.07062 * 14 13 3 16 C 1.43049 * 120.13917 * -179.86959 * 4 5 6 17 C 1.40753 * 119.75752 * -0.17589 * 16 4 5 18 C 1.43124 * 120.24766 * -0.11778 * 17 16 4 19 C 1.43146 * 119.90939 * 179.50982 * 5 6 1 20 C 1.41083 * 119.90822 * 0.36497 * 19 5 6 21 C 1.42900 * 120.04287 * 0.03268 * 20 19 5 22 C 1.43098 * 120.01137 * -179.99605 * 6 1 2 23 C 1.41306 * 120.00661 * 0.15833 * 22 6 1 24 C 1.42931 * 119.88924 * -0.10578 * 23 22 6 25 C 1.41541 * 119.73570 * -179.99610 * 8 7 1 26 C 1.39915 * 119.39583 * 0.18954 * 25 8 7 27 C 1.39568 * 121.45169 * -0.11859 * 26 25 8 28 C 1.41538 * 119.98524 * 179.72650 * 9 8 7 29 C 1.44079 * 118.79496 * 0.32591 * 28 9 8 30 C 1.35601 * 121.04420 * -0.35759 * 29 28 9 31 C 1.41215 * 119.94953 * -0.06568 * 11 10 9 32 C 1.40195 * 119.69175 * -0.09256 * 31 11 10 33 C 1.41336 * 119.97297 * 179.98081 * 12 11 10 34 C 1.44315 * 119.48542 * -0.00175 * 33 12 11 35 C 1.35581 * 119.86997 * 0.03065 * 34 33 12 36 C 1.41547 * 119.77286 * 0.04008 * 14 13 12 37 C 1.39851 * 119.40562 * -0.04864 * 36 14 13 38 C 1.41371 * 119.86586 * -179.96729 * 15 14 13 39 C 1.44008 * 119.26295 * -0.10848 * 38 15 14 40 C 1.35630 * 120.52008 * 0.07390 * 39 38 15 41 C 1.41469 * 119.52612 * -0.11487 * 17 16 15 42 C 1.39764 * 119.83542 * 0.05843 * 41 17 16 43 C 1.41295 * 120.01467 * -179.87578 * 18 17 16 44 C 1.44251 * 119.27554 * 0.01127 * 43 18 17 45 C 1.35687 * 120.10636 * -0.04970 * 44 43 18 46 C 1.41529 * 119.36963 * 0.22699 * 20 19 18 47 C 1.39818 * 119.87410 * 0.03862 * 46 20 19 48 C 1.41731 * 120.11307 * 179.94594 * 21 20 19 49 C 1.44105 * 118.27384 * -0.45502 * 48 21 20 50 C 1.35485 * 121.46279 * 0.51871 * 49 48 21 51 C 1.41013 * 120.00421 * 0.57825 * 23 22 21 52 C 1.40302 * 119.50124 * -0.98590 * 51 23 22 53 C 1.44309 * 119.75304 * 179.72317 * 51 23 22 54 C 1.35725 * 119.45766 * -0.03014 * 53 51 23 55 H 1.09742 * 119.32438 * -179.92678 * 26 27 25 56 H 1.09593 * 117.73396 * -179.92210 * 30 25 29 57 H 1.09582 * 120.97370 * 179.71226 * 29 30 28 58 H 1.09688 * 119.59428 * -179.84194 * 32 28 31 59 H 1.09669 * 117.35416 * 179.92523 * 35 31 34 60 H 1.09524 * 121.54715 * -179.86756 * 34 35 33 61 H 1.09749 * 119.38275 * 179.94770 * 37 33 36 62 H 1.09633 * 117.74340 * -179.93358 * 40 36 39 63 H 1.09568 * 121.21015 * 179.99706 * 39 40 38 64 H 1.09682 * 119.44663 * -179.97712 * 42 38 41 65 H 1.09673 * 117.32237 * -179.94632 * 45 41 44 66 H 1.09527 * 121.41884 * 179.95303 * 44 45 43 67 H 1.09741 * 119.41258 * 179.89966 * 47 43 46 68 H 1.09637 * 117.84262 * 179.81367 * 50 46 49 69 H 1.09636 * 120.76788 * -179.77259 * 49 50 48 70 H 1.09687 * 119.61163 * -179.68347 * 52 48 51 71 H 1.09495 * 118.80768 * 179.92316 * 53 51 54 72 H 1.09710 * 120.22656 * -179.94649 * 54 53 27 MOLECULAR POINT GROUP : D3d EIGENVALUES -44.95060 -42.73512 -42.71913 -40.03028 -40.01679 -39.13121 -37.36050 -36.66643 -35.38677 -35.35802 -34.06316 -34.04010 -31.61838 -31.59865 -31.57873 -30.92302 -30.89991 -29.15439 -28.18109 -27.84450 -27.72359 -27.69611 -27.56969 -26.06430 -26.04963 -25.20475 -25.19822 -23.51533 -23.49849 -23.31355 -22.62877 -22.60716 -22.48968 -22.47699 -22.11506 -20.75971 -20.51253 -20.49774 -20.35408 -20.34068 -19.64499 -19.62549 -19.29790 -19.23239 -18.03303 -18.00616 -17.78950 -17.77252 -17.66279 -17.65487 -17.59831 -17.59732 -17.52816 -16.38454 -16.33202 -16.31863 -16.18839 -16.18223 -15.97186 -15.96718 -15.73229 -15.62598 -15.57715 -15.39969 -15.38777 -15.28799 -15.05466 -15.04064 -15.03836 -15.01825 -14.95942 -14.85543 -14.84805 -14.36894 -14.35704 -14.31271 -14.28409 -14.13193 -14.11531 -13.90298 -13.89690 -13.71772 -13.68108 -13.62767 -13.49532 -13.47645 -13.40431 -13.38871 -13.32861 -12.85940 -12.75126 -12.67481 -12.66773 -12.42772 -12.36136 -12.33088 -12.26732 -12.25035 -11.82829 -11.81576 -11.65278 -11.64452 -10.98567 -10.92600 -10.92438 -10.34970 -10.34052 -9.87571 -9.77137 -9.75351 -9.74279 -9.20270 -8.81305 -8.75969 -8.75471 -7.59625 -7.58796 -1.87275 -1.86738 -0.79884 -0.79660 -0.73109 -0.46845 0.02595 0.02894 0.04789 0.16989 0.50543 0.51004 0.95456 0.95843 1.03339 1.48097 1.48388 1.88670 1.89538 2.21772 2.27638 2.55726 2.69164 2.69568 2.71739 2.74169 2.75069 2.77126 2.78185 2.79275 2.79540 2.84374 2.85761 2.87404 2.88328 2.88894 2.89751 2.90214 2.90470 3.01984 3.07739 3.08616 3.12719 3.24391 3.24543 3.27308 3.29575 3.29845 3.38442 3.41668 3.41893 3.47821 3.48022 3.55720 3.56403 3.57373 3.70566 3.70881 3.73108 3.73154 3.78057 3.78510 3.79688 3.94335 3.94702 4.03158 4.04184 4.30197 4.30712 4.36027 4.36767 4.40260 4.41637 4.47505 4.47823 4.64518 4.65248 4.67538 4.68217 4.69316 4.75432 4.76671 4.80083 4.81095 4.84350 4.91715 4.91789 5.06597 5.06811 5.08452 5.18930 5.19463 5.23307 5.26615 5.26840 5.42403 5.43373 5.56966 5.57998 5.59584 5.67916 5.68127 5.76269 5.78564 5.85197 5.97770 6.08346 6.08579 6.10776 6.15697 6.15787 6.37529 6.37604 6.42361 6.42523 6.59531 6.62882 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.002239 4.0022 2 C -0.002119 4.0021 3 C -0.002265 4.0023 4 C -0.002895 4.0029 5 C -0.002099 4.0021 6 C -0.002490 4.0025 7 C -0.005089 4.0051 8 C -0.006143 4.0061 9 C -0.004876 4.0049 10 C -0.004166 4.0042 11 C -0.005664 4.0057 12 C -0.004441 4.0044 13 C -0.004417 4.0044 14 C -0.005693 4.0057 15 C -0.004295 4.0043 16 C -0.004528 4.0045 17 C -0.005821 4.0058 18 C -0.004453 4.0045 19 C -0.005058 4.0051 20 C -0.004951 4.0050 21 C -0.004918 4.0049 22 C -0.004203 4.0042 23 C -0.003892 4.0039 24 C -0.006611 4.0066 25 C -0.030019 4.0300 26 C -0.069634 4.0696 27 C -0.028981 4.0290 28 C -0.031003 4.0310 29 C -0.084734 4.0847 30 C -0.084079 4.0841 31 C -0.030049 4.0300 32 C -0.070619 4.0706 33 C -0.031721 4.0317 34 C -0.083397 4.0834 35 C -0.085836 4.0858 36 C -0.030316 4.0303 37 C -0.072522 4.0725 38 C -0.031407 4.0314 39 C -0.084018 4.0840 40 C -0.084864 4.0849 41 C -0.030410 4.0304 42 C -0.071100 4.0711 43 C -0.031064 4.0311 44 C -0.083425 4.0834 45 C -0.085648 4.0856 46 C -0.030289 4.0303 47 C -0.071629 4.0716 48 C -0.030885 4.0309 49 C -0.085397 4.0854 50 C -0.084998 4.0850 51 C -0.031916 4.0319 52 C -0.073020 4.0730 53 C -0.083665 4.0837 54 C -0.085469 4.0855 55 H 0.107353 0.8926 56 H 0.104798 0.8952 57 H 0.106131 0.8939 58 H 0.108575 0.8914 59 H 0.103269 0.8967 60 H 0.108572 0.8914 61 H 0.107476 0.8925 62 H 0.104575 0.8954 63 H 0.107152 0.8928 64 H 0.108126 0.8919 65 H 0.103074 0.8969 66 H 0.108077 0.8919 67 H 0.107952 0.8920 68 H 0.104801 0.8952 69 H 0.105071 0.8949 70 H 0.108628 0.8914 71 H 0.109665 0.8903 72 H 0.102145 0.8979 DIPOLE X Y Z TOTAL POINT-CHG. 0.023 -0.022 0.008 0.033 HYBRID -0.003 0.010 -0.001 0.011 SUM 0.020 -0.012 0.007 0.025 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4084 0.0000 0.0000 3 C 2.1158 1.2260 0.0000 4 C 1.4101 2.4484 0.0004 5 C 0.0031 2.4476 0.0013 6 C -0.7040 1.2193 0.0030 7 C -0.7158 -1.2402 0.0040 8 C -0.0063 -2.4649 0.0058 9 C 1.4235 -2.4602 0.0079 10 C 2.1233 -1.2380 0.0042 11 C 3.5356 -1.2374 0.0066 12 C 4.2495 0.0009 0.0032 13 C 3.5480 1.2264 0.0008 14 C 4.2511 2.4483 0.0016 15 C 3.5375 3.6822 0.0033 16 C 2.1277 3.6858 0.0016 17 C 1.4211 4.9031 -0.0001 18 C -0.0101 4.9060 -0.0055 19 C -0.7162 3.6852 -0.0063 20 C -2.1270 3.6790 -0.0043 21 C -2.8369 2.4388 0.0059 22 C -2.1350 1.2195 0.0030 23 C -2.8419 -0.0041 0.0035 24 C -2.1252 -1.2407 0.0017 25 C -0.7179 -3.6885 0.0097 26 C -2.1169 -3.6693 0.0077 27 C -2.8288 -2.4688 0.0045 28 C 2.1349 -3.6838 0.0156 29 C 1.3922 -4.9184 0.0139 30 C 0.0362 -4.9187 0.0125 31 C 4.2411 -2.4607 0.0141 32 C 3.5330 -3.6707 0.0211 33 C 5.6629 0.0011 0.0060 34 C 6.3734 -1.2551 0.0123 35 C 5.6824 -2.4216 0.0149 36 C 5.6666 2.4447 0.0041 37 C 6.3501 1.2246 0.0066 38 C 4.2464 4.9054 0.0035 39 C 5.6863 4.8845 0.0044 40 C 6.3581 3.7063 0.0035 41 C 2.1358 6.1241 0.0024 42 C 3.5333 6.1117 0.0053 43 C -0.7144 6.1309 -0.0098 44 C 0.0247 7.3696 -0.0090 45 C 1.3815 7.3526 -0.0030 46 C -2.8266 4.9093 -0.0065 47 C -2.1170 6.1139 -0.0113 48 C -4.2542 2.4308 0.0090 49 C -4.9440 3.6960 0.0117 50 C -4.2679 4.8701 0.0008 51 C -4.2520 -0.0038 -0.0054 52 C -4.9427 1.2173 0.0063 53 C -4.9683 -1.2565 -0.0109 54 C -4.2738 -2.4226 -0.0080 55 H -2.6658 -4.6196 0.0076 56 H -0.5243 -5.8605 0.0120 57 H 1.9564 -5.8578 0.0185 58 H 4.0836 -4.6193 0.0283 59 H 6.2126 -3.3817 0.0190 60 H 7.4685 -1.2377 0.0128 61 H 7.4476 1.2257 0.0101 62 H 7.4543 3.6875 0.0012 63 H 6.2192 5.8419 0.0058 64 H 4.0812 7.0619 0.0087 65 H 1.9485 8.2914 -0.0031 66 H -0.5344 8.3114 -0.0124 67 H -2.6674 7.0633 -0.0147 68 H -4.8061 5.8252 0.0005 69 H -6.0402 3.6802 0.0192 70 H -6.0396 1.2165 0.0080 71 H -6.0631 -1.2383 -0.0160 72 H -4.8055 -3.3822 -0.0161 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15055 0.92559 0.92485 1.00125 1.15160 0.92514 0.92395 1.00142 1.15312 0.92403 0.92457 1.00055 1.15084 0.92565 0.92493 1.00148 1.15230 0.92503 0.92397 1.00080 1.15240 0.92412 0.92481 1.00116 1.15305 0.92613 0.92397 1.00194 1.15529 0.92477 0.92801 0.99807 1.15313 0.92476 0.92814 0.99885 1.15138 0.92622 0.92464 1.00193 1.15358 0.92551 0.92817 0.99841 1.15322 0.92875 0.92353 0.99894 1.15217 0.92347 0.92658 1.00220 1.15283 0.92997 0.92412 0.99877 1.15194 0.92530 0.92797 0.99908 1.15087 0.92605 0.92522 1.00239 1.15362 0.92503 0.92895 0.99822 1.15303 0.92406 0.92802 0.99935 1.15208 0.92663 0.92423 1.00211 1.15357 0.92514 0.92758 0.99866 1.15301 0.92934 0.92352 0.99905 1.15153 0.92376 0.92692 1.00200 1.15236 0.92844 0.92339 0.99970 1.15399 0.92573 0.92876 0.99813 1.16137 0.93537 0.93137 1.00191 1.17479 0.93425 0.96449 0.99610 1.16082 0.93430 0.93179 1.00207 1.16105 0.93634 0.93180 1.00182 1.17841 0.94762 0.95821 1.00049 1.17850 0.94738 0.95826 0.99994 1.16105 0.93511 0.93195 1.00194 1.17694 0.93476 0.96346 0.99545 1.16263 0.92989 0.93806 1.00114 1.17891 0.97800 0.92618 1.00031 1.17854 0.93215 0.97535 0.99980 1.16048 0.92969 0.93815 1.00200 1.17775 0.97936 0.91987 0.99554 1.16149 0.93637 0.93208 1.00147 1.17837 0.93163 0.97375 1.00027 1.17795 0.97999 0.92703 0.99989 1.16069 0.93604 0.93159 1.00208 1.17671 0.93409 0.96472 0.99558 1.16209 0.93590 0.93205 1.00103 1.17881 0.94669 0.95729 1.00064 1.17878 0.94831 0.95898 0.99958 1.16106 0.93587 0.93172 1.00164 1.17711 0.93483 0.96380 0.99588 1.16097 0.92985 0.93865 1.00141 1.17835 0.97970 0.92695 1.00039 1.17834 0.93239 0.97407 1.00019 1.16198 0.93009 0.93894 1.00091 1.17725 0.97929 0.92059 0.99589 1.17945 0.97741 0.92622 1.00059 1.17946 0.93119 0.97539 0.99943 0.89265 0.89520 0.89387 0.89143 0.89673 0.89143 0.89252 0.89543 0.89285 0.89187 0.89693 0.89192 0.89205 0.89520 0.89493 0.89137 0.89033 0.89786 TOTAL CPU TIME: 1581.59 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM