******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Tue Jan 27 18:51:50 1998 * 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 UHF PULAY SHIFT=2 TRIPLET 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 1.44957 * 1 3 C 1.41929 * 120.20997 * 2 1 4 C 1.42752 * 120.34151 * 2.36015 * 3 2 1 5 C 1.42467 * 119.82100 * 0.42615 * 4 3 2 6 C 1.42179 * 120.31873 * -1.61906 * 5 4 3 7 C 1.38814 * 120.53291 * 174.60026 * 1 2 3 8 C 1.50974 * 120.57178 * -6.47660 * 7 1 2 9 C 1.48724 * 112.78788 * 24.91447 * 8 7 1 10 C 1.40184 * 119.12530 * -177.30074 * 2 3 4 11 C 1.39844 * 120.69557 * -1.89628 * 10 2 3 12 C 1.39010 * 120.45150 * 0.30757 * 11 10 2 13 C 1.41774 * 119.71193 * -178.99106 * 3 4 5 14 C 1.42961 * 119.24997 * -1.01336 * 13 3 4 15 C 1.37353 * 120.85906 * 0.82991 * 14 13 3 16 C 1.41610 * 120.20769 * 179.06172 * 4 5 6 17 C 1.41965 * 119.37939 * 0.19491 * 16 4 5 18 C 1.38191 * 120.66045 * 0.39288 * 17 16 4 19 C 1.42210 * 120.35727 * 179.86007 * 5 6 1 20 C 1.42294 * 119.36149 * 1.07391 * 19 5 6 21 C 1.37754 * 120.69124 * -0.71602 * 20 19 5 22 C 1.43025 * 120.11034 * -177.20678 * 6 1 2 23 C 1.39117 * 120.54644 * -0.82310 * 22 6 1 24 C 1.49545 * 122.17441 * -4.48993 * 23 22 6 25 H 1.11944 * 107.54449 * -118.14448 * 8 7 9 26 H 1.09257 * 120.75045 * 174.34668 * 9 8 10 27 H 1.09600 * 119.48483 * 179.96887 * 11 10 12 28 H 1.09582 * 120.16305 * 179.43033 * 12 11 13 29 H 1.09593 * 118.59621 * 179.81944 * 14 13 15 30 H 1.09607 * 120.44554 * 179.78232 * 15 14 16 31 H 1.09591 * 119.02817 * 179.77627 * 17 16 18 32 H 1.09603 * 120.19656 * 179.98616 * 18 17 19 33 H 1.09599 * 118.92868 * 179.95495 * 20 19 21 34 H 1.09617 * 120.29641 * -179.76573 * 21 20 22 35 H 1.09592 * 120.67369 * 178.89854 * 23 22 24 36 H 1.11858 * 107.57867 * -119.16538 * 24 23 7 37 F 1.36764 * 112.57380 * 151.68072 * 8 7 1 38 F 1.36993 * 110.14688 * 132.71237 * 24 23 22 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4496 0.0000 0.0000 3 C 2.1637 1.2265 0.0000 4 C 1.4628 2.4691 0.0507 5 C 0.0394 2.4776 0.1108 6 C -0.6874 1.2559 0.0858 7 C -0.7052 -1.1903 -0.1125 8 C 0.0172 -2.4883 -0.3825 9 C 1.4342 -2.4635 0.0685 10 C 2.1645 -1.2058 0.0072 11 C 3.5626 -1.2070 -0.0254 12 C 4.2675 -0.0094 -0.0592 13 C 3.5809 1.2202 -0.0381 14 C 4.2850 2.4644 -0.0470 15 C 3.6069 3.6580 -0.0021 16 C 2.1835 3.6881 0.0558 17 C 1.4745 4.9160 0.1254 18 C 0.0945 4.9299 0.1960 19 C -0.6467 3.7206 0.1930 20 C -2.0674 3.7292 0.2732 21 C -2.7798 2.5503 0.2572 22 C -2.1159 1.2892 0.1485 23 C -2.8530 0.1100 0.1100 24 C -2.2102 -1.2245 -0.0959 25 H 0.0226 -2.6473 -1.4906 26 H 1.8911 -3.3454 0.5235 27 H 4.1014 -2.1614 -0.0236 28 H 5.3628 -0.0159 -0.0931 29 H 5.3800 2.4472 -0.0874 30 H 4.1536 4.6080 -0.0066 31 H 2.0378 5.8561 0.1261 32 H -0.4449 5.8822 0.2557 33 H -2.5882 4.6906 0.3490 34 H -3.8738 2.5643 0.3242 35 H -3.9399 0.1253 0.2492 36 H -2.5474 -1.6123 -1.0894 37 F -0.6436 -3.5725 0.1258 38 F -2.6868 -2.1242 0.8208 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: 17.305 TIME LEFT: 23.99H GRAD.: 218.363 HEAT: 12.65830 CYCLE: 2 TIME: 14.030 TIME LEFT: 23.98H GRAD.: 224.596 HEAT: 12.41491 CYCLE: 3 TIME: 12.549 TIME LEFT: 23.98H GRAD.: 227.873 HEAT: 12.20708 CYCLE: 119 TIME: 6.080 TIME LEFT: 23.77H GRAD.: 1.027 HEAT: 9.110406 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 UHF PULAY SHIFT=2 TRIPLET 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 Tue Jan 27 19:06:55 1998 FINAL HEAT OF FORMATION = 9.11039 KCAL = 38.11788 KJ TOTAL ENERGY = -3907.63956 EV ELECTRONIC ENERGY = -29839.13665 EV POINT GROUP: C1 CORE-CORE REPULSION = 25931.49709 EV IONIZATION POTENTIAL = 8.78023 NO. OF ALPHA ELECTRONS = 62 NO. OF BETA ELECTRONS = 60 MOLECULAR WEIGHT = 338.356 SCF CALCULATIONS = 237 COMPUTATION TIME = 14 MINUTES AND 13.770 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 1.43554 * 1 3 C 1.42049 * 120.41053 * 2 1 4 C 1.42476 * 120.19432 * -0.52419 * 3 2 1 5 C 1.42471 * 119.83452 * 1.62419 * 4 3 2 6 C 1.42072 * 120.21863 * -0.97174 * 5 4 3 7 C 1.39642 * 120.49652 * 178.51761 * 1 2 3 8 C 1.50420 * 121.14895 * -5.35010 * 7 1 2 9 C 1.49373 * 114.31021 * 13.50472 * 8 7 1 10 C 1.43043 * 119.28091 * -178.83143 * 2 3 4 11 C 1.42850 * 119.24382 * 0.97163 * 10 2 3 12 C 1.37855 * 121.02917 * -1.87885 * 11 10 2 13 C 1.42343 * 119.40824 * -177.96324 * 3 4 5 14 C 1.41894 * 119.56082 * -1.55723 * 13 3 4 15 C 1.38225 * 120.85550 * 0.70687 * 14 13 3 16 C 1.41997 * 120.08724 * 179.82850 * 4 5 6 17 C 1.42042 * 119.34954 * -0.45531 * 16 4 5 18 C 1.38208 * 120.71888 * 0.83821 * 17 16 4 19 C 1.42328 * 120.36674 * 179.54979 * 5 6 1 20 C 1.42193 * 119.37103 * 1.09401 * 19 5 6 21 C 1.37829 * 120.66455 * -0.14719 * 20 19 5 22 C 1.43053 * 120.29278 * -177.51076 * 6 1 2 23 C 1.39114 * 120.59642 * -0.02799 * 22 6 1 24 C 1.49477 * 122.13126 * -4.89145 * 23 22 6 25 H 1.12026 * 106.67379 * -118.02934 * 8 7 9 26 H 1.09582 * 117.57720 * -179.85457 * 9 8 10 27 H 1.09614 * 118.67517 * -179.59353 * 11 10 12 28 H 1.09600 * 120.35571 * 179.81605 * 12 11 13 29 H 1.09600 * 118.94340 * 179.88248 * 14 13 15 30 H 1.09589 * 120.28970 * 179.63496 * 15 14 16 31 H 1.09592 * 118.98474 * 179.70592 * 17 16 18 32 H 1.09601 * 120.20961 * 179.85049 * 18 17 19 33 H 1.09598 * 118.97209 * 179.75628 * 20 19 21 34 H 1.09617 * 120.27253 * -179.81590 * 21 20 22 35 H 1.09596 * 120.67720 * 179.04002 * 23 22 24 36 H 1.11910 * 107.32893 * -118.71493 * 24 23 7 37 F 1.36844 * 112.51909 * 140.88699 * 8 7 1 38 F 1.36965 * 110.25497 * 133.91122 * 24 23 22 MOLECULAR POINT GROUP : C1 ALPHA EIGENVALUES -43.52813 -39.66309 -39.58860 -35.24193 -35.14987 -33.68884 -31.52500 -29.97513 -28.76188 -28.46057 -27.30947 -26.48772 -24.27564 -23.91423 -22.87178 -22.60694 -22.36561 -20.98376 -20.84144 -19.33151 -19.27743 -18.94534 -18.80658 -18.75074 -18.70179 -18.02499 -17.69167 -17.25981 -17.16638 -17.14757 -16.86072 -16.47235 -16.13184 -15.69656 -15.59745 -15.56325 -15.23703 -15.09037 -15.05701 -14.92068 -14.46493 -14.42834 -14.14936 -13.93038 -13.83971 -13.70459 -13.33626 -13.17840 -13.17005 -12.98856 -12.91223 -12.40589 -12.13096 -12.06430 -11.83886 -11.07904 -10.79843 -10.38008 -10.08445 -9.43778 -9.13031 -8.78023 -0.70258 -0.20302 0.27994 0.30816 0.64058 1.34471 1.49011 1.88653 2.15371 2.35631 2.42065 2.49144 2.52412 2.57149 2.66098 2.85344 2.87110 2.88292 2.95172 2.97247 3.19250 3.22381 3.24255 3.30409 3.34173 3.42036 3.59921 3.66270 3.67621 3.78035 3.78992 3.94143 4.00859 4.08849 4.11893 4.29913 4.46816 4.52306 4.59652 4.59903 4.66049 4.71293 4.91722 5.02001 5.21603 5.26125 5.33431 5.40139 5.68855 5.78447 5.87039 5.95295 6.27220 6.30457 BETA EIGENVALUES -43.42355 -39.51575 -39.44692 -35.09248 -34.97022 -33.59913 -31.37237 -29.86178 -28.71143 -28.42944 -27.27075 -26.34138 -23.88196 -23.39430 -22.77953 -22.54917 -22.25921 -21.00412 -20.79779 -19.24070 -19.07708 -18.83220 -18.81330 -18.68557 -18.60745 -17.93871 -17.63612 -17.19871 -17.11928 -17.07515 -16.82091 -16.44256 -16.07296 -15.66549 -15.46970 -15.45601 -15.15312 -15.03383 -14.97411 -14.89051 -14.38687 -14.36113 -13.94689 -13.87549 -13.69933 -13.51641 -13.28174 -13.10262 -12.95444 -12.85324 -12.72995 -12.32759 -12.01098 -11.91096 -11.65028 -10.74490 -10.41823 -10.23575 -9.63654 -9.07583 -0.94837 -0.85300 -0.36794 0.20569 0.43423 0.59087 0.94094 1.55821 1.60299 2.25929 2.39575 2.55502 2.56699 2.65874 2.67663 2.69381 2.75794 2.85802 2.90024 2.90207 3.07020 3.09443 3.29876 3.31386 3.31478 3.41663 3.43072 3.53815 3.68463 3.74487 3.76606 3.78927 3.93002 4.10472 4.17507 4.19829 4.24210 4.44137 4.51414 4.59009 4.66693 4.68248 4.72365 4.77337 4.96250 5.13825 5.28586 5.30297 5.36098 5.41813 5.76324 5.85479 5.88595 5.97617 6.29597 6.32622 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.025412 3.9746 2 C -0.009476 4.0095 3 C -0.004813 4.0048 4 C -0.007365 4.0074 5 C -0.004822 4.0048 6 C -0.008384 4.0084 7 C -0.173830 4.1738 8 C 0.172384 3.8276 9 C -0.162797 4.1628 10 C -0.016206 4.0162 11 C -0.088231 4.0882 12 C -0.083163 4.0832 13 C -0.030524 4.0305 14 C -0.085675 4.0857 15 C -0.085005 4.0850 16 C -0.029849 4.0298 17 C -0.084951 4.0850 18 C -0.085760 4.0858 19 C -0.030472 4.0305 20 C -0.083185 4.0832 21 C -0.088431 4.0884 22 C -0.015349 4.0153 23 C -0.162443 4.1624 24 C 0.173358 3.8266 25 H 0.068567 0.9314 26 H 0.123287 0.8767 27 H 0.108737 0.8913 28 H 0.108101 0.8919 29 H 0.107517 0.8925 30 H 0.107541 0.8925 31 H 0.107522 0.8925 32 H 0.107504 0.8925 33 H 0.108136 0.8919 34 H 0.108651 0.8913 35 H 0.121697 0.8783 36 H 0.067902 0.9321 37 F -0.137808 7.1378 38 F -0.137778 7.1378 DIPOLE X Y Z TOTAL POINT-CHG. 1.311 2.287 -1.668 3.120 HYBRID 0.176 0.310 -0.280 0.453 SUM 1.488 2.597 -1.948 3.571 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4355 0.0000 0.0000 3 C 2.1546 1.2251 0.0000 4 C 1.4553 2.4664 -0.0113 5 C 0.0308 2.4777 0.0125 6 C -0.6938 1.2557 0.0265 7 C -0.7087 -1.2028 -0.0311 8 C 0.0009 -2.5202 -0.1853 9 C 1.4788 -2.4504 0.0202 10 C 2.1569 -1.2346 0.0369 11 C 3.5841 -1.2076 0.0940 12 C 4.2735 -0.0140 0.0752 13 C 3.5779 1.2248 0.0202 14 C 4.2786 2.4584 -0.0048 15 C 3.5968 3.6605 -0.0338 16 C 2.1767 3.6893 -0.0289 17 C 1.4640 4.9180 -0.0325 18 C 0.0824 4.9329 -0.0016 19 C -0.6581 3.7230 0.0291 20 C -2.0790 3.7333 0.0836 21 C -2.7897 2.5528 0.1171 22 C -2.1229 1.2895 0.0809 23 C -2.8586 0.1091 0.1082 24 C -2.2137 -1.2328 -0.0251 25 H -0.1673 -2.8542 -1.2413 26 H 2.0172 -3.3950 0.1562 27 H 4.1265 -2.1587 0.1466 28 H 5.3690 -0.0066 0.1057 29 H 5.3745 2.4461 0.0012 30 H 4.1474 4.6078 -0.0550 31 H 2.0267 5.8582 -0.0552 32 H -0.4589 5.8859 0.0019 33 H -2.6025 4.6959 0.1027 34 H -3.8845 2.5683 0.1694 35 H -3.9456 0.1308 0.2457 36 H -2.5385 -1.6627 -1.0060 37 F -0.5491 -3.5054 0.5889 38 F -2.7052 -2.0912 0.9223 ATOMIC ORBITAL ELECTRON POPULATIONS 1.14921 0.92035 0.91686 0.98817 1.16002 0.92001 0.92707 1.00238 1.15598 0.92801 0.92227 0.99856 1.15703 0.92445 0.92728 0.99860 1.15596 0.92461 0.92562 0.99863 1.15980 0.92531 0.92174 1.00153 1.22084 0.95798 0.95422 1.04080 1.13637 0.89806 0.85010 0.94308 1.21387 0.95384 0.97693 1.01815 1.15716 0.93711 0.92630 0.99563 1.18244 0.93215 0.97445 0.99919 1.18036 0.98027 0.92711 0.99543 1.16370 0.92776 0.94001 0.99906 1.18035 0.98007 0.92696 0.99829 1.18073 0.93435 0.97243 0.99750 1.16276 0.93683 0.93116 0.99910 1.18071 0.94673 0.96010 0.99742 1.18032 0.94584 0.96129 0.99831 1.16370 0.93693 0.93091 0.99893 1.18035 0.93377 0.97364 0.99543 1.18258 0.98098 0.92572 0.99915 1.15704 0.92593 0.93740 0.99498 1.21392 0.99308 0.93746 1.01798 1.13654 0.88529 0.88350 0.92132 0.93143 0.87671 0.89126 0.89190 0.89248 0.89246 0.89248 0.89250 0.89186 0.89135 0.87830 0.93210 1.78316 1.88597 1.66396 1.80471 1.78395 1.90064 1.74420 1.70898 (SZ) = 1.000000 (S**2) = 4.065043 ATOMIC ORBITAL SPIN POPULATIONS -0.04917 -0.06028 -0.06215 -0.41106 0.04938 0.05750 0.05653 0.47527 -0.04389 -0.05266 -0.05376 -0.38504 0.04273 0.05101 0.05071 0.38967 -0.04391 -0.05254 -0.05403 -0.38507 0.04937 0.05741 0.05673 0.47565 0.06139 0.05929 0.06145 0.65312 -0.02082 -0.05313 -0.03889 -0.04324 0.05904 0.06588 0.06627 0.67961 -0.04855 -0.05908 -0.06261 -0.39808 0.04232 0.05458 0.05013 0.45632 -0.04114 -0.04785 -0.05479 -0.43727 0.04545 0.05345 0.05447 0.40981 -0.04025 -0.04659 -0.05330 -0.42863 0.04053 0.05140 0.04806 0.43699 -0.04394 -0.05278 -0.05245 -0.38716 0.04052 0.05084 0.04863 0.43686 -0.04023 -0.05117 -0.04874 -0.42826 0.04546 0.05467 0.05326 0.41012 -0.04112 -0.05377 -0.04877 -0.43693 0.04229 0.04979 0.05473 0.45665 -0.04838 -0.06035 -0.06094 -0.39651 0.05825 0.06901 0.05911 0.67952 -0.02016 -0.05259 -0.04274 -0.03713 0.06923 -0.06033 -0.04160 0.03981 0.03895 -0.03963 -0.03963 0.03893 0.03977 -0.04161 -0.06034 0.06016 0.00524 0.00141 0.00922 0.00932 0.00610 0.00117 0.00869 0.01582 TOTAL CPU TIME: 853.84 SECONDS == MOPAC DONE == JOB FINISHED