******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Tue Jan 27 19:32:37 1998 * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION * 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 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 1.41815 * 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 H 1.09441 * 120.00000 * 180.00000 * 8 7 9 26 H 1.09441 * 120.00000 * 180.00000 * 9 8 10 27 H 1.09441 * 120.00000 * 180.00000 * 11 10 12 28 H 1.09441 * 120.00000 * 180.00000 * 12 11 13 29 H 1.09441 * 120.00000 * 180.00000 * 14 13 15 30 H 1.09441 * 120.00000 * 180.00000 * 15 14 16 31 H 1.09441 * 120.00000 * 180.00000 * 17 16 18 32 H 1.09441 * 120.00000 * 180.00000 * 18 17 19 33 H 1.09441 * 120.00000 * 180.00000 * 20 19 21 34 H 1.09441 * 120.00000 * 180.00000 * 21 20 22 35 H 1.09441 * 120.00000 * 180.00000 * 23 22 24 36 H 1.09441 * 120.00000 * 180.00000 * 24 23 7 37 F 1.50000 * 90.00000 * 90.00000 * 8 7 1 38 F 1.50000 * 90.00000 * 90.00000 * 11 10 2 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 H -0.5472 -3.4041 0.0000 26 H 1.9654 -3.4041 0.0000 27 H 4.0926 -2.1759 0.0000 28 H 5.3489 0.0000 0.0000 29 H 5.3489 2.4563 0.0000 30 H 4.0926 4.6323 0.0000 31 H 1.9654 5.8604 0.0000 32 H -0.5472 5.8604 0.0000 33 H -2.6744 4.6323 0.0000 34 H -3.9307 2.4563 0.0000 35 H -3.9307 0.0000 0.0000 36 H -2.6744 -2.1759 0.0000 37 F 0.0000 -2.4563 1.5000 38 F 3.5454 -1.2282 1.5000 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 UHF CALCULATION, NO. OF ALPHA ELECTRONS = 61 NO. OF BETA ELECTRONS = 61 CYCLE: 1 TIME: 17.835 TIME LEFT: 23.99H GRAD.: 882.060 HEAT: 122.9497 CYCLE: 2 TIME: 28.766 TIME LEFT: 23.98H GRAD.: 844.101 HEAT: 90.36696 CYCLE: 3 TIME: 17.082 TIME LEFT: 23.98H GRAD.: 553.847 HEAT: 79.75718 CYCLE: 134 TIME: 2.999 TIME LEFT: 23.73H GRAD.: 0.117 HEAT: 3.356793 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=0.1 PM3 GEO-OK PULAY SHIFT=2 UHF Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Tue Jan 27 19:50:00 1998 FINAL HEAT OF FORMATION = 3.35679 KCAL = 14.04481 KJ TOTAL ENERGY = -3907.88906 EV ELECTRONIC ENERGY = -29763.38024 EV POINT GROUP: C1 CORE-CORE REPULSION = 25855.49118 EV IONIZATION POTENTIAL = 8.68542 NO. OF ALPHA ELECTRONS = 61 NO. OF BETA ELECTRONS = 61 MOLECULAR WEIGHT = 338.356 SCF CALCULATIONS = 248 COMPUTATION TIME = 16 MINUTES AND 18.458 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 1.43125 * 1 3 C 1.41833 * 119.85495 * 2 1 4 C 1.42457 * 120.28157 * -1.40027 * 3 2 1 5 C 1.42290 * 120.02616 * 0.63591 * 4 3 2 6 C 1.42396 * 119.87103 * 0.65347 * 5 4 3 7 C 1.41308 * 121.40924 * -178.79144 * 1 2 3 8 C 1.50691 * 120.59540 * -3.38327 * 7 1 2 9 C 1.49777 * 114.01970 * 7.63149 * 8 7 1 10 C 1.43527 * 120.93226 * -179.63837 * 2 3 4 11 C 1.51373 * 119.86424 * -4.21692 * 10 2 3 12 C 1.49434 * 114.75240 * 10.17326 * 11 10 2 13 C 1.43534 * 119.09895 * -177.55305 * 3 4 5 14 C 1.42922 * 119.15644 * -0.73931 * 13 3 4 15 C 1.37819 * 121.16588 * -0.64594 * 14 13 3 16 C 1.42243 * 119.47729 * -178.58502 * 4 5 6 17 C 1.41806 * 119.53579 * -1.39592 * 16 4 5 18 C 1.38285 * 120.85158 * 0.91120 * 17 16 4 19 C 1.42046 * 120.05884 * 179.47581 * 5 6 1 20 C 1.42194 * 119.33947 * 0.07285 * 19 5 6 21 C 1.37867 * 120.75192 * 0.47907 * 20 19 5 22 C 1.42121 * 120.28079 * -179.38330 * 6 1 2 23 C 1.41325 * 119.29311 * 0.77025 * 22 6 1 24 C 1.39008 * 120.29405 * -0.89531 * 23 22 6 25 H 1.11811 * 107.83873 * -118.93424 * 8 7 9 26 H 1.09735 * 116.26034 * -179.27519 * 9 8 10 27 H 1.11830 * 107.54142 * -118.74670 * 11 10 12 28 H 1.09616 * 117.14686 * -179.72122 * 12 11 13 29 H 1.09621 * 118.63130 * -179.80305 * 14 13 15 30 H 1.09601 * 120.35739 * 179.58787 * 15 14 16 31 H 1.09603 * 118.96939 * 179.77157 * 17 16 18 32 H 1.09588 * 120.27390 * 179.67784 * 18 17 19 33 H 1.09594 * 118.89597 * 179.75174 * 20 19 21 34 H 1.09596 * 120.36993 * 179.95530 * 21 20 22 35 H 1.09572 * 119.50638 * -179.93275 * 23 22 24 36 H 1.09642 * 119.77845 * 179.93147 * 24 23 7 37 F 1.37032 * 111.50520 * 133.91278 * 8 7 1 38 F 1.37057 * 111.47810 * 136.75132 * 11 10 2 MOLECULAR POINT GROUP : C1 ALPHA EIGENVALUES -43.49316 -39.58789 -39.55819 -35.20903 -35.08089 -33.69091 -31.46084 -29.95302 -28.81189 -28.42577 -26.95321 -26.63938 -24.38225 -23.52911 -22.77662 -22.50243 -22.31579 -21.00750 -20.87737 -19.31665 -19.18327 -18.91208 -18.87539 -18.67332 -18.57306 -17.96771 -17.86092 -17.40988 -17.17328 -17.11199 -16.99030 -16.35079 -16.22321 -15.68684 -15.61577 -15.40812 -15.21170 -15.00311 -14.95265 -14.89104 -14.58076 -14.44893 -14.07741 -14.03092 -13.64944 -13.52627 -13.29755 -13.24021 -13.07226 -12.98672 -12.68264 -12.24286 -12.15957 -11.97744 -11.59608 -10.95953 -10.70081 -10.18170 -9.73615 -9.45021 -8.90126 -1.09164 -0.29679 -0.13296 0.25485 0.51434 0.89485 1.28992 1.63439 2.06698 2.26359 2.45316 2.49538 2.52308 2.58943 2.69754 2.70383 2.87615 2.88117 2.89814 2.99044 3.12755 3.21478 3.25470 3.27773 3.36382 3.41878 3.46306 3.65284 3.69840 3.72717 3.79381 3.86727 3.89846 4.06008 4.08699 4.35568 4.39066 4.50055 4.57391 4.62003 4.66404 4.70623 4.78530 4.97341 5.11268 5.21723 5.29925 5.34937 5.41085 5.72938 5.80728 5.88504 5.96125 6.29540 6.32544 BETA EIGENVALUES -43.50298 -39.63992 -39.50966 -35.14483 -35.13652 -33.69506 -31.46027 -29.94068 -28.82753 -28.42322 -26.91644 -26.70279 -24.28938 -23.59750 -22.82432 -22.43617 -22.33449 -20.99533 -20.87009 -19.29317 -19.21477 -18.93468 -18.84393 -18.70721 -18.55325 -17.94751 -17.87980 -17.42968 -17.14280 -17.13115 -16.96688 -16.39583 -16.20022 -15.66939 -15.59998 -15.41007 -15.22657 -15.01958 -14.94971 -14.89633 -14.63583 -14.39531 -14.06082 -14.02382 -13.62994 -13.56390 -13.28470 -13.25162 -13.03911 -13.00233 -12.69230 -12.25292 -12.16901 -12.02815 -11.57080 -11.08689 -10.61746 -10.19350 -9.76605 -9.51986 -8.68542 -0.85323 -0.39712 -0.13830 0.24838 0.58618 0.77929 1.32856 1.54725 2.11992 2.24641 2.35736 2.47412 2.56848 2.64118 2.66785 2.70522 2.83927 2.87444 2.90974 2.98708 3.10536 3.22213 3.27119 3.31319 3.34881 3.43344 3.48468 3.57794 3.68835 3.75202 3.82026 3.83946 3.92882 4.05283 4.12383 4.33065 4.38252 4.52870 4.56187 4.59610 4.68000 4.71539 4.78515 4.95705 5.12736 5.22187 5.30676 5.31922 5.40774 5.72234 5.81863 5.87023 5.96276 6.29327 6.32339 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.006590 3.9934 2 C 0.001427 3.9986 3 C -0.002931 4.0029 4 C -0.006386 4.0064 5 C -0.007092 4.0071 6 C -0.008826 4.0088 7 C -0.104447 4.1044 8 C 0.166964 3.8330 9 C -0.152574 4.1526 10 C -0.080924 4.0809 11 C 0.164510 3.8355 12 C -0.164659 4.1647 13 C -0.014783 4.0148 14 C -0.089009 4.0890 15 C -0.083161 4.0832 16 C -0.030033 4.0300 17 C -0.085869 4.0859 18 C -0.084823 4.0848 19 C -0.030150 4.0302 20 C -0.084556 4.0846 21 C -0.085934 4.0859 22 C -0.028808 4.0288 23 C -0.083398 4.0834 24 C -0.079439 4.0794 25 H 0.068872 0.9311 26 H 0.127091 0.8729 27 H 0.068970 0.9310 28 H 0.121453 0.8785 29 H 0.108172 0.8918 30 H 0.107930 0.8921 31 H 0.107385 0.8926 32 H 0.107485 0.8925 33 H 0.107385 0.8926 34 H 0.107621 0.8924 35 H 0.109376 0.8906 36 H 0.114672 0.8853 37 F -0.143741 7.1437 38 F -0.144360 7.1444 DIPOLE X Y Z TOTAL POINT-CHG. -0.374 2.137 -1.808 2.824 HYBRID 0.026 0.282 -0.266 0.388 SUM -0.348 2.418 -2.074 3.205 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4313 0.0000 0.0000 3 C 2.1373 1.2301 0.0000 4 C 1.4283 2.4653 -0.0301 5 C 0.0055 2.4694 -0.0466 6 C -0.7076 1.2372 -0.0190 7 C -0.7364 -1.2057 0.0254 8 C -0.0310 -2.5365 -0.0231 9 C 1.4598 -2.4405 0.0846 10 C 2.1312 -1.2524 0.0379 11 C 3.6438 -1.2725 -0.0181 12 C 4.2932 0.0652 0.1291 13 C 3.5708 1.2496 0.0698 14 C 4.2499 2.5070 0.0912 15 C 3.5534 3.6948 0.0328 16 C 2.1318 3.7016 -0.0273 17 C 1.4059 4.9190 -0.0712 18 C 0.0233 4.9198 -0.0976 19 C -0.7024 3.7005 -0.0767 20 C -2.1242 3.6869 -0.0773 21 C -2.8178 2.4960 -0.0391 22 C -2.1287 1.2502 -0.0059 23 C -2.8310 0.0248 0.0425 24 C -2.1383 -1.1803 0.0583 25 H -0.2618 -3.0107 -1.0090 26 H 2.0008 -3.3890 0.1930 27 H 3.9387 -1.6679 -1.0217 28 H 5.3783 0.0802 0.2834 29 H 5.3444 2.5120 0.1522 30 H 4.0882 4.6515 0.0388 31 H 1.9577 5.8660 -0.0801 32 H -0.5281 5.8663 -0.1299 33 H -2.6630 4.6409 -0.1045 34 H -3.9137 2.4929 -0.0331 35 H -3.9265 0.0311 0.0665 36 H -2.6916 -2.1260 0.0981 37 F -0.5297 -3.4038 0.9133 38 F 4.1675 -2.1622 0.8835 ATOMIC ORBITAL ELECTRON POPULATIONS 1.15319 0.92026 0.92287 0.99709 1.15606 0.92071 0.91853 1.00328 1.15701 0.92432 0.92212 0.99949 1.15650 0.92487 0.92559 0.99942 1.15645 0.92466 0.92720 0.99877 1.15722 0.92862 0.92283 1.00015 1.18856 0.94960 0.94121 1.02507 1.13982 0.90015 0.87229 0.92077 1.20728 0.95871 0.98093 1.00566 1.18232 0.94550 0.93859 1.01451 1.14117 0.88948 0.87854 0.92630 1.21289 0.99350 0.93755 1.02072 1.15730 0.92554 0.93653 0.99541 1.18257 0.98057 0.92603 0.99984 1.18047 0.93424 0.97292 0.99553 1.16343 0.93663 0.93114 0.99884 1.18030 0.94643 0.96072 0.99841 1.18056 0.94604 0.96090 0.99732 1.16297 0.93683 0.93112 0.99924 1.18016 0.93386 0.97316 0.99738 1.18071 0.98016 0.92656 0.99850 1.16258 0.92848 0.94069 0.99705 1.18145 0.98056 0.92660 0.99479 1.17770 0.93303 0.97793 0.99078 0.93113 0.87291 0.93103 0.87855 0.89183 0.89207 0.89261 0.89252 0.89262 0.89238 0.89062 0.88533 1.78438 1.90228 1.73757 1.71952 1.78462 1.89200 1.72801 1.73973 (SZ) = 0.000000 (S**2) = 2.634276 ATOMIC ORBITAL SPIN POPULATIONS 0.04361 0.05476 0.05117 0.37990 -0.05008 -0.05686 -0.05766 -0.48739 0.04794 0.05687 0.05676 0.44373 -0.04317 -0.05110 -0.05292 -0.38418 0.04112 0.04945 0.04889 0.37149 -0.04027 -0.04784 -0.04874 -0.36189 -0.04485 -0.05032 -0.04634 -0.45285 0.01464 0.03977 0.02999 0.02813 -0.04408 -0.04494 -0.05260 -0.50664 0.04310 0.04439 0.05557 0.38897 -0.01613 -0.03682 -0.03902 -0.03100 0.05689 0.07069 0.05774 0.66329 -0.04834 -0.05979 -0.06095 -0.40277 0.04270 0.05062 0.05549 0.45955 -0.04169 -0.05432 -0.04963 -0.44448 0.04531 0.05487 0.05298 0.40740 -0.03990 -0.05059 -0.04856 -0.42499 0.04005 0.05036 0.04816 0.43116 -0.04324 -0.05149 -0.05150 -0.38558 0.03887 0.05004 0.04629 0.41551 -0.03921 -0.04517 -0.05094 -0.42402 0.04184 0.04956 0.05160 0.36369 -0.04038 -0.04629 -0.05115 -0.44507 0.03754 0.05057 0.04565 0.38634 -0.04525 0.04536 0.04876 -0.05880 -0.04189 0.04044 0.03864 -0.03911 -0.03774 0.03846 0.04021 -0.03512 -0.00444 -0.00117 -0.00597 -0.01105 0.00430 0.00077 0.00631 0.01004 TOTAL CPU TIME: 978.52 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM