******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Fri Nov 21 19:53:51 1997 * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION * TRIPLET - SPIN STATE DEFINED AS A TRIPLET * 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 * SHIFT - A DAMPING FACTOR OF 2.00 DEFINED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100 * PULAY - PULAY'S METHOD TO BE USED IN SCF ***********************************************************************080BY080 T=1.0D NOINTER GNORM=0.1 PM3 GEO-OK PULAY SHIFT=2 TRIPLET UHF Graphite F 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 1.42836 * 1 3 C 1.42418 * 119.97687 * 2 1 4 C 1.42060 * 120.43852 * -0.39582 * 3 2 1 5 C 1.44143 * 119.92549 * -1.57798 * 4 3 2 6 C 1.42306 * 119.22886 * 3.50016 * 5 4 3 7 C 1.41151 * 120.97644 * -179.58360 * 1 2 3 8 C 1.50819 * 120.55893 * -5.05468 * 7 1 2 9 C 1.49530 * 114.38767 * 11.34700 * 8 7 1 10 C 1.42913 * 119.72422 * -178.32070 * 2 3 4 11 C 1.43151 * 118.99029 * -0.36423 * 10 2 3 12 C 1.37278 * 121.10677 * -0.50998 * 11 10 2 13 C 1.42175 * 119.45810 * 179.31231 * 3 4 5 14 C 1.40629 * 119.62418 * -0.47586 * 13 3 4 15 C 1.39393 * 120.40458 * 1.69009 * 14 13 3 16 C 1.40485 * 120.57834 * -175.62260 * 4 5 6 17 C 1.45746 * 119.18821 * 3.22177 * 16 4 5 18 C 1.48728 * 119.41723 * -21.97625 * 17 16 4 19 C 1.40813 * 119.63322 * 176.03740 * 5 6 1 20 C 1.40447 * 120.07160 * 3.23185 * 19 5 6 21 C 1.38730 * 120.73997 * -0.69128 * 20 19 5 22 C 1.42169 * 119.65307 * -178.99299 * 6 1 2 23 C 1.41808 * 119.45364 * 1.25997 * 22 6 1 24 C 1.38710 * 120.42913 * -1.99821 * 23 22 6 25 H 1.11871 * 107.53979 * -118.67676 * 8 7 9 26 H 1.09590 * 117.31539 * -179.92826 * 9 8 10 27 H 1.09624 * 118.51658 * -179.82594 * 11 10 12 28 H 1.09599 * 120.53650 * 179.57015 * 12 11 13 29 H 1.09583 * 119.58323 * 179.17061 * 14 13 15 30 H 1.09595 * 119.93534 * 179.53769 * 15 14 16 31 H 1.09291 * 119.85976 * 173.98828 * 17 16 18 32 H 1.11858 * 107.20021 * -119.06630 * 18 17 19 33 H 1.09645 * 119.74508 * 179.83480 * 20 19 21 34 H 1.09585 * 120.22163 * -179.36668 * 21 20 22 35 H 1.09576 * 119.27619 * -179.55274 * 23 22 24 36 H 1.09640 * 119.80876 * -179.84852 * 24 23 7 37 F 1.37063 * 111.62953 * 137.99197 * 8 7 1 38 F 1.36996 * 110.90107 * 157.30974 * 18 17 16 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4284 0.0000 0.0000 3 C 2.1400 1.2337 0.0000 4 C 1.4386 2.4690 -0.0085 5 C -0.0021 2.4777 -0.0515 6 C -0.7061 1.2417 -0.0093 7 C -0.7265 -1.2102 0.0088 8 C -0.0120 -2.5342 -0.0960 9 C 1.4723 -2.4492 0.0636 10 C 2.1487 -1.2335 0.0449 11 C 3.5793 -1.2006 0.0813 12 C 4.2620 -0.0097 0.0631 13 C 3.5614 1.2368 0.0277 14 C 4.2538 2.4608 0.0362 15 C 3.5548 3.6667 0.0531 16 C 2.1593 3.6738 0.0439 17 C 1.4320 4.9342 0.1257 18 C 0.0177 4.9924 -0.3309 19 C -0.7205 3.6852 -0.1444 20 C -2.1248 3.6718 -0.1266 21 C -2.8214 2.4758 -0.0323 22 C -2.1276 1.2427 0.0124 23 C -2.8249 0.0092 0.0702 24 C -2.1304 -1.1914 0.0637 25 H -0.2080 -2.9431 -1.1187 26 H 2.0185 -3.3899 0.1967 27 H 4.1239 -2.1512 0.1213 28 H 5.3578 0.0043 0.0826 29 H 5.3496 2.4624 0.0433 30 H 4.1021 4.6157 0.0815 31 H 1.8937 5.7984 0.6098 32 H 0.0325 5.2305 -1.4237 33 H -2.6787 4.6163 -0.1851 34 H -3.9168 2.4763 -0.0020 35 H -3.9199 0.0142 0.1126 36 H -2.6803 -2.1393 0.0991 37 F -0.5389 -3.4621 0.7642 38 F -0.6421 6.0406 0.2545 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). F: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : C1 TRIPLET STATE CALCULATION UHF CALCULATION, NO. OF ALPHA ELECTRONS = 62 NO. OF BETA ELECTRONS = 60 CYCLE: 1 TIME: 17.914 TIME LEFT: 23.99H GRAD.: 138.202 HEAT: 9.116818 CYCLE: 2 TIME: 13.975 TIME LEFT: 23.98H GRAD.: 170.136 HEAT: 9.009020 CYCLE: 3 TIME: 12.616 TIME LEFT: 23.98H GRAD.: 135.505 HEAT: 8.723479 CYCLE: 85 TIME: 2.952 TIME LEFT: 23.87H GRAD.: 0.103 HEAT: 5.345120 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 86 TIME: 17.217 TIME LEFT: 23.86H GRAD.: 0.099 HEAT: 5.345120 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=0.1 PM3 GEO-OK PULAY SHIFT=2 TRIPLET UHF Graphite F symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Fri Nov 21 20:10:17 1997 FINAL HEAT OF FORMATION = 5.34512 KCAL = 22.36397 KJ TOTAL ENERGY = -3907.80284 EV ELECTRONIC ENERGY = -29692.91822 EV POINT GROUP: Cs CORE-CORE REPULSION = 25785.11539 EV IONIZATION POTENTIAL = 8.69728 NO. OF ALPHA ELECTRONS = 62 NO. OF BETA ELECTRONS = 60 MOLECULAR WEIGHT = 338.356 SCF CALCULATIONS = 172 COMPUTATION TIME = 8 MINUTES AND 41.273 SECONDS 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 1.42898 * 1 3 C 1.42135 * 120.03376 * 2 1 4 C 1.42132 * 120.32043 * -1.52106 * 3 2 1 5 C 1.42900 * 120.04640 * 1.51865 * 4 3 2 6 C 1.42599 * 119.49842 * 0.66950 * 5 4 3 7 C 1.41275 * 121.07631 * 179.99223 * 1 2 3 8 C 1.50807 * 120.41555 * -5.85494 * 7 1 2 9 C 1.49527 * 114.29488 * 13.14576 * 8 7 1 10 C 1.43153 * 119.83076 * -179.16746 * 2 3 4 11 C 1.42783 * 119.00577 * 0.49528 * 10 2 3 12 C 1.38039 * 120.97347 * -0.71539 * 11 10 2 13 C 1.42680 * 119.83536 * -177.48803 * 3 4 5 14 C 1.42000 * 119.50572 * -0.06101 * 13 3 4 15 C 1.38035 * 120.84656 * 0.25825 * 14 13 3 16 C 1.43156 * 120.08454 * -176.99096 * 4 5 6 17 C 1.39208 * 120.60270 * -2.26273 * 16 4 5 18 C 1.49524 * 122.07002 * -6.08939 * 17 16 4 19 C 1.41273 * 119.40464 * 177.80163 * 5 6 1 20 C 1.40415 * 120.14351 * 2.77539 * 19 5 6 21 C 1.38833 * 120.81236 * -1.39996 * 20 19 5 22 C 1.42210 * 119.74144 * -177.27725 * 6 1 2 23 C 1.41689 * 119.39391 * 0.04194 * 22 6 1 24 C 1.38838 * 120.44476 * -1.45924 * 23 22 6 25 H 1.11870 * 107.55494 * -118.67209 * 8 7 9 26 H 1.09591 * 117.36112 * -179.85038 * 9 8 10 27 H 1.09608 * 118.77387 * -179.92532 * 11 10 12 28 H 1.09609 * 120.21200 * 179.68714 * 12 11 13 29 H 1.09609 * 118.93904 * 179.68639 * 14 13 15 30 H 1.09610 * 120.24414 * -179.93785 * 15 14 16 31 H 1.09594 * 120.57029 * -179.88129 * 17 16 18 32 H 1.11871 * 107.03122 * -118.98862 * 18 17 19 33 H 1.09642 * 119.47121 * 179.95197 * 20 19 21 34 H 1.09576 * 120.24030 * -179.62483 * 21 20 22 35 H 1.09576 * 119.31467 * -179.62689 * 23 22 24 36 H 1.09641 * 119.72232 * 179.96231 * 24 23 7 37 F 1.37055 * 111.69837 * 139.74498 * 8 7 1 38 F 1.37062 * 110.65739 * 140.39627 * 18 17 16 MOLECULAR POINT GROUP : Cs ALPHA EIGENVALUES -43.54128 -39.63473 -39.63146 -35.29006 -35.14732 -33.67697 -31.57546 -30.00601 -28.88837 -28.30496 -26.95441 -26.83189 -24.23471 -23.97716 -22.80742 -22.58405 -22.36728 -21.23709 -20.64508 -19.37711 -19.17472 -18.97936 -18.85830 -18.82805 -18.56081 -18.02242 -17.97170 -17.52618 -17.35176 -16.88095 -16.67514 -16.61273 -16.28434 -15.66948 -15.58864 -15.53154 -15.21825 -15.12308 -15.04075 -14.91696 -14.63049 -14.49210 -14.21816 -13.95348 -13.71357 -13.58620 -13.40321 -13.29332 -13.15940 -13.09546 -12.81726 -12.24769 -12.16297 -12.10953 -11.93892 -11.26678 -10.38373 -10.28606 -10.09293 -9.91670 -8.90577 -8.69728 -0.60534 -0.06534 0.18222 0.23937 0.58036 1.41714 1.50385 1.92843 2.13168 2.23377 2.47523 2.47864 2.60722 2.62372 2.65348 2.70880 2.81080 2.84527 2.95888 3.06401 3.10662 3.19874 3.26692 3.29038 3.37520 3.48634 3.53399 3.69871 3.70426 3.71609 3.81599 3.94148 4.03028 4.03836 4.12463 4.35258 4.49966 4.54188 4.63160 4.66003 4.69488 4.71070 4.81720 5.04249 5.20317 5.29438 5.36535 5.39576 5.64686 5.74402 5.87213 5.97155 6.25124 6.27314 BETA EIGENVALUES -43.44116 -39.58405 -39.40460 -35.06273 -35.02742 -33.59783 -31.38691 -29.88136 -28.85511 -28.27462 -26.94016 -26.65908 -23.80096 -23.53167 -22.69618 -22.55339 -22.25463 -21.22133 -20.63705 -19.16549 -19.13759 -18.96162 -18.76310 -18.74707 -18.48777 -17.93221 -17.90014 -17.45008 -17.29743 -16.86964 -16.61232 -16.60043 -16.20644 -15.66616 -15.45509 -15.39894 -15.15458 -15.04528 -15.00179 -14.82684 -14.54208 -14.39477 -14.11776 -13.79350 -13.57184 -13.42539 -13.29954 -13.16629 -13.01532 -12.99474 -12.57222 -12.14853 -12.09585 -11.88567 -11.80175 -10.74416 -10.18937 -10.11774 -9.86980 -9.20801 -1.06933 -0.85440 0.01892 0.11549 0.29611 0.43897 1.07480 1.56234 1.69350 2.18650 2.37101 2.54679 2.58278 2.68389 2.70836 2.72494 2.77330 2.83558 2.86928 2.88578 3.07070 3.17694 3.21710 3.28493 3.32069 3.38481 3.43935 3.61169 3.66826 3.76725 3.78963 3.83961 3.95479 4.02417 4.15456 4.16410 4.25720 4.47325 4.56048 4.61280 4.65440 4.72494 4.73295 4.76464 4.90588 5.17556 5.25158 5.33641 5.39249 5.42044 5.74662 5.81167 5.90835 5.99393 6.28682 6.30614 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.006617 3.9934 2 C -0.008148 4.0081 3 C -0.002929 4.0029 4 C -0.008125 4.0081 5 C 0.006645 3.9934 6 C -0.010456 4.0105 7 C -0.102064 4.1021 8 C 0.167603 3.8324 9 C -0.164117 4.1641 10 C -0.015187 4.0152 11 C -0.087610 4.0876 12 C -0.084047 4.0840 13 C -0.030352 4.0304 14 C -0.084057 4.0841 15 C -0.087611 4.0876 16 C -0.015173 4.0152 17 C -0.164112 4.1641 18 C 0.167631 3.8324 19 C -0.102062 4.1021 20 C -0.079786 4.0798 21 C -0.084032 4.0840 22 C -0.028700 4.0287 23 C -0.084026 4.0840 24 C -0.079819 4.0798 25 H 0.069968 0.9300 26 H 0.121090 0.8789 27 H 0.108375 0.8916 28 H 0.107955 0.8920 29 H 0.107956 0.8920 30 H 0.108383 0.8916 31 H 0.121047 0.8790 32 H 0.069961 0.9300 33 H 0.115611 0.8844 34 H 0.109606 0.8904 35 H 0.109602 0.8904 36 H 0.115644 0.8844 37 F -0.145621 7.1456 38 F -0.145657 7.1457 DIPOLE X Y Z TOTAL POINT-CHG. 0.923 -0.023 -1.607 1.854 HYBRID 0.213 -0.003 -0.225 0.310 SUM 1.137 -0.027 -1.832 2.156 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4290 0.0000 0.0000 3 C 2.1404 1.2305 0.0000 4 C 1.4377 2.4656 -0.0326 5 C 0.0088 2.4760 -0.0328 6 C -0.7024 1.2409 0.0144 7 C -0.7292 -1.2100 -0.0002 8 C -0.0153 -2.5317 -0.1330 9 C 1.4663 -2.4520 0.0527 10 C 2.1468 -1.2375 0.0510 11 C 3.5730 -1.2087 0.1120 12 C 4.2602 -0.0115 0.1073 13 C 3.5661 1.2262 0.0543 14 C 4.2690 2.4599 0.0739 15 C 3.5904 3.6616 0.0465 16 C 2.1643 3.6989 -0.0146 17 C 1.4925 4.9177 -0.0445 18 C 0.0113 5.0035 -0.2302 19 C -0.7120 3.6906 -0.0645 20 C -2.1142 3.6806 0.0091 21 C -2.8138 2.4839 0.0846 22 C -2.1233 1.2466 0.0731 23 C -2.8225 0.0150 0.1175 24 C -2.1313 -1.1883 0.0735 25 H -0.1956 -2.9098 -1.1703 26 H 2.0082 -3.3947 0.1898 27 H 4.1183 -2.1582 0.1616 28 H 5.3554 -0.0040 0.1500 29 H 5.3642 2.4458 0.1166 30 H 4.1426 4.6081 0.0705 31 H 2.0414 5.8597 0.0673 32 H -0.1678 5.3579 -1.2761 33 H -2.6612 4.6308 0.0076 34 H -3.9078 2.4872 0.1476 35 H -3.9164 0.0211 0.1808 36 H -2.6849 -2.1343 0.0971 37 F -0.5553 -3.4844 0.6911 38 F -0.5209 5.9793 0.5717 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15281 0.92175 0.92184 0.99699 1.15886 0.92177 0.92579 1.00173 1.15559 0.92728 0.92192 0.99814 1.15886 0.92176 0.92571 1.00179 1.15280 0.92176 0.92190 0.99690 1.15806 0.92867 0.92248 1.00124 1.18869 0.94899 0.94071 1.02367 1.13932 0.89833 0.85790 0.93686 1.21387 0.95462 0.97605 1.01958 1.15686 0.93642 0.92609 0.99582 1.18277 0.93283 0.97376 0.99825 1.18030 0.98032 0.92700 0.99643 1.16435 0.92766 0.93985 0.99849 1.18030 0.98022 0.92705 0.99648 1.18277 0.93310 0.97351 0.99823 1.15686 0.93636 0.92624 0.99571 1.21386 0.95498 0.97580 1.01948 1.13932 0.89873 0.85446 0.93986 1.18867 0.94903 0.94097 1.02339 1.17760 0.93273 0.97844 0.99102 1.18194 0.98084 0.92595 0.99530 1.16236 0.92896 0.94167 0.99571 1.18194 0.98075 0.92599 0.99534 1.17762 0.93306 0.97818 0.99096 0.93003 0.87891 0.89163 0.89205 0.89204 0.89162 0.87895 0.93004 0.88439 0.89039 0.89040 0.88436 1.78460 1.88967 1.68913 1.78222 1.78465 1.89234 1.67513 1.79355 (SZ) = 1.000000 (S**2) = 3.946432 ATOMIC ORBITAL SPIN POPULATIONS -0.04436 -0.05523 -0.05192 -0.39061 0.04889 0.05633 0.05642 0.47220 -0.04553 -0.05558 -0.05658 -0.38920 0.04889 0.05633 0.05636 0.47227 -0.04435 -0.05521 -0.05230 -0.39020 0.04063 0.04858 0.04970 0.36124 0.04683 0.05282 0.04904 0.46265 -0.01765 -0.04976 -0.03053 -0.03617 0.05848 0.06316 0.06697 0.67921 -0.04884 -0.05981 -0.06271 -0.40073 0.04348 0.05576 0.05134 0.47089 -0.04213 -0.04939 -0.05640 -0.44448 0.04775 0.05631 0.05657 0.43619 -0.04212 -0.04938 -0.05616 -0.44467 0.04347 0.05571 0.05100 0.47120 -0.04884 -0.05976 -0.06253 -0.40091 0.05847 0.06304 0.06497 0.68120 -0.01764 -0.04986 -0.02994 -0.03662 0.04681 0.05276 0.04971 0.46197 -0.03808 -0.05237 -0.04645 -0.39003 0.04116 0.04831 0.05165 0.45470 -0.04174 -0.05018 -0.05215 -0.35457 0.04116 0.04832 0.05140 0.45496 -0.03808 -0.05234 -0.04615 -0.39044 0.05682 -0.05998 -0.04285 0.04051 0.04050 -0.04285 -0.05998 0.05671 0.03555 -0.04115 -0.04115 0.03556 0.00468 0.00139 0.00756 0.00918 0.00469 0.00131 0.00818 0.00873 TOTAL CPU TIME: 521.34 SECONDS == MOPAC DONE == JOB FINISHED