******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 17 14:18:29 1997 * 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 * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=1.0 PM3 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 F 1.41815 * 60.00000 * 135.00000 * 1 2 10 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 F 0.7091 0.8684 0.8684 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 : Cs UHF CALCULATION, NO. OF ALPHA ELECTRONS = 24 NO. OF BETA ELECTRONS = 23 CYCLE: 1 TIME: 0.561 TIME LEFT: 24.00H GRAD.: 501.343 HEAT: 615.5568 CYCLE: 2 TIME: 0.591 TIME LEFT: 24.00H GRAD.: 543.792 HEAT: 544.5152 CYCLE: 3 TIME: 0.765 TIME LEFT: 24.00H GRAD.: 220.775 HEAT: 505.7982 CYCLE: 4 TIME: 0.911 TIME LEFT: 24.00H GRAD.: 845.644 HEAT: 484.0651 CYCLE: 5 TIME: 0.669 TIME LEFT: 24.00H GRAD.: 461.663 HEAT: 470.3118 CYCLE: 6 TIME: 0.550 TIME LEFT: 24.00H GRAD.: 376.887 HEAT: 460.1791 CYCLE: 7 TIME: 0.259 TIME LEFT: 24.00H GRAD.: 251.703 HEAT: 450.9476 CYCLE: 8 TIME: 0.283 TIME LEFT: 24.00H GRAD.: 197.005 HEAT: 448.1246 CYCLE: 9 TIME: 0.242 TIME LEFT: 24.00H GRAD.: 118.006 HEAT: 443.8552 CYCLE: 10 TIME: 0.404 TIME LEFT: 24.00H GRAD.: 239.890 HEAT: 438.3393 CYCLE: 11 TIME: 0.404 TIME LEFT: 24.00H GRAD.: 121.872 HEAT: 430.4646 CYCLE: 12 TIME: 0.258 TIME LEFT: 24.00H GRAD.: 116.800 HEAT: 426.1572 CYCLE: 13 TIME: 0.258 TIME LEFT: 24.00H GRAD.: 62.419 HEAT: 424.0470 CYCLE: 14 TIME: 0.260 TIME LEFT: 24.00H GRAD.: 102.769 HEAT: 423.8472 CYCLE: 15 TIME: 0.201 TIME LEFT: 24.00H GRAD.: 55.669 HEAT: 422.8188 CYCLE: 16 TIME: 0.199 TIME LEFT: 24.00H GRAD.: 49.390 HEAT: 422.4799 CYCLE: 17 TIME: 0.322 TIME LEFT: 24.00H GRAD.: 83.045 HEAT: 421.8630 CYCLE: 18 TIME: 0.427 TIME LEFT: 24.00H GRAD.: 96.643 HEAT: 420.8936 CYCLE: 19 TIME: 0.463 TIME LEFT: 24.00H GRAD.: 71.765 HEAT: 419.2810 CYCLE: 20 TIME: 0.507 TIME LEFT: 24.00H GRAD.: 105.488 HEAT: 417.8621 CYCLE: 21 TIME: 0.642 TIME LEFT: 24.00H GRAD.: 125.377 HEAT: 417.7550 CYCLE: 22 TIME: 0.382 TIME LEFT: 24.00H GRAD.: 89.317 HEAT: 417.5018 CYCLE: 23 TIME: 0.443 TIME LEFT: 24.00H GRAD.: 59.017 HEAT: 417.3306 CYCLE: 24 TIME: 0.384 TIME LEFT: 24.00H GRAD.: 51.501 HEAT: 417.2376 CYCLE: 25 TIME: 0.364 TIME LEFT: 24.00H GRAD.: 42.738 HEAT: 417.0142 CYCLE: 26 TIME: 0.198 TIME LEFT: 24.00H GRAD.: 61.614 HEAT: 416.9224 CYCLE: 27 TIME: 0.200 TIME LEFT: 24.00H GRAD.: 47.152 HEAT: 416.5536 CYCLE: 28 TIME: 0.205 TIME LEFT: 24.00H GRAD.: 36.386 HEAT: 416.2436 CYCLE: 29 TIME: 0.201 TIME LEFT: 24.00H GRAD.: 33.006 HEAT: 415.7672 CYCLE: 30 TIME: 0.202 TIME LEFT: 24.00H GRAD.: 47.260 HEAT: 415.5995 CYCLE: 31 TIME: 0.261 TIME LEFT: 24.00H GRAD.: 43.186 HEAT: 415.2528 CYCLE: 32 TIME: 0.323 TIME LEFT: 24.00H GRAD.: 34.552 HEAT: 414.6979 CYCLE: 33 TIME: 0.323 TIME LEFT: 24.00H GRAD.: 22.493 HEAT: 414.2770 CYCLE: 34 TIME: 0.202 TIME LEFT: 24.00H GRAD.: 17.087 HEAT: 414.1142 CYCLE: 35 TIME: 0.283 TIME LEFT: 24.00H GRAD.: 22.168 HEAT: 414.0409 CYCLE: 36 TIME: 0.284 TIME LEFT: 24.00H GRAD.: 14.891 HEAT: 413.9762 CYCLE: 37 TIME: 0.322 TIME LEFT: 24.00H GRAD.: 21.111 HEAT: 413.8428 CYCLE: 38 TIME: 0.408 TIME LEFT: 24.00H GRAD.: 34.475 HEAT: 413.4435 CYCLE: 39 TIME: 0.325 TIME LEFT: 24.00H GRAD.: 16.036 HEAT: 413.1077 CYCLE: 40 TIME: 0.324 TIME LEFT: 24.00H GRAD.: 18.994 HEAT: 412.9760 CYCLE: 41 TIME: 0.198 TIME LEFT: 24.00H GRAD.: 17.525 HEAT: 412.9292 CYCLE: 42 TIME: 0.199 TIME LEFT: 24.00H GRAD.: 16.799 HEAT: 412.8644 CYCLE: 43 TIME: 1.201 TIME LEFT: 23.99H GRAD.: 114.863 HEAT: 396.9577 CYCLE: 44 TIME: 0.480 TIME LEFT: 23.99H GRAD.: 197.069 HEAT: 396.0187 CYCLE: 45 TIME: 0.346 TIME LEFT: 23.99H GRAD.: 153.849 HEAT: 395.4180 CYCLE: 46 TIME: 0.242 TIME LEFT: 23.99H GRAD.: 88.266 HEAT: 395.2951 CYCLE: 47 TIME: 0.259 TIME LEFT: 23.99H GRAD.: 100.275 HEAT: 393.9783 CYCLE: 48 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 82.000 HEAT: 392.6013 CYCLE: 49 TIME: 0.217 TIME LEFT: 23.99H GRAD.: 53.861 HEAT: 391.8351 CYCLE: 50 TIME: 0.200 TIME LEFT: 23.99H GRAD.: 40.606 HEAT: 391.1151 CYCLE: 51 TIME: 0.652 TIME LEFT: 23.99H GRAD.: 111.888 HEAT: 389.0470 CYCLE: 52 TIME: 0.255 TIME LEFT: 23.99H GRAD.: 127.927 HEAT: 387.7493 CYCLE: 53 TIME: 0.725 TIME LEFT: 23.99H GRAD.: 125.109 HEAT: 385.5219 CYCLE: 54 TIME: 0.449 TIME LEFT: 23.99H GRAD.: 165.479 HEAT: 384.6498 CYCLE: 55 TIME: 0.425 TIME LEFT: 23.99H GRAD.: 137.616 HEAT: 383.3822 CYCLE: 56 TIME: 0.422 TIME LEFT: 23.99H GRAD.: 101.377 HEAT: 382.5660 CYCLE: 57 TIME: 0.296 TIME LEFT: 23.99H GRAD.: 75.964 HEAT: 379.2177 CYCLE: 58 TIME: 0.417 TIME LEFT: 23.99H GRAD.: 166.475 HEAT: 372.5959 CYCLE: 59 TIME: 0.278 TIME LEFT: 23.99H GRAD.: 235.518 HEAT: 368.7593 CYCLE: 60 TIME: 0.259 TIME LEFT: 23.99H GRAD.: 226.110 HEAT: 362.5333 CYCLE: 61 TIME: 0.257 TIME LEFT: 23.99H GRAD.: 98.697 HEAT: 358.6085 CYCLE: 62 TIME: 0.273 TIME LEFT: 23.99H GRAD.: 221.149 HEAT: 353.8208 CYCLE: 63 TIME: 0.491 TIME LEFT: 23.99H GRAD.: 312.848 HEAT: 351.4249 CYCLE: 64 TIME: 0.236 TIME LEFT: 23.99H GRAD.: 118.152 HEAT: 348.8344 CYCLE: 65 TIME: 0.393 TIME LEFT: 23.99H GRAD.: 164.939 HEAT: 346.4096 CYCLE: 66 TIME: 0.715 TIME LEFT: 23.99H GRAD.: 132.944 HEAT: 345.1546 CYCLE: 67 TIME: 0.427 TIME LEFT: 23.99H GRAD.: 144.732 HEAT: 344.1830 CYCLE: 68 TIME: 0.262 TIME LEFT: 23.99H GRAD.: 212.905 HEAT: 343.7171 CYCLE: 69 TIME: 0.262 TIME LEFT: 23.99H GRAD.: 240.327 HEAT: 341.3404 CYCLE: 70 TIME: 0.261 TIME LEFT: 23.99H GRAD.: 111.714 HEAT: 338.3916 CYCLE: 71 TIME: 0.242 TIME LEFT: 23.99H GRAD.: 85.235 HEAT: 335.2451 CYCLE: 72 TIME: 0.261 TIME LEFT: 23.99H GRAD.: 99.935 HEAT: 333.0940 CYCLE: 73 TIME: 0.440 TIME LEFT: 23.99H GRAD.: 140.103 HEAT: 330.1014 CYCLE: 74 TIME: 0.398 TIME LEFT: 23.99H GRAD.: 123.096 HEAT: 326.2383 CYCLE: 75 TIME: 0.401 TIME LEFT: 23.99H GRAD.: 124.772 HEAT: 323.9575 CYCLE: 76 TIME: 0.240 TIME LEFT: 23.99H GRAD.: 86.945 HEAT: 322.5912 CYCLE: 77 TIME: 0.358 TIME LEFT: 23.99H GRAD.: 72.584 HEAT: 321.1872 CYCLE: 78 TIME: 0.395 TIME LEFT: 23.99H GRAD.: 138.495 HEAT: 318.8503 CYCLE: 79 TIME: 0.238 TIME LEFT: 23.99H GRAD.: 147.728 HEAT: 317.1071 CYCLE: 80 TIME: 0.674 TIME LEFT: 23.99H GRAD.: 184.304 HEAT: 316.5321 CYCLE: 81 TIME: 0.440 TIME LEFT: 23.99H GRAD.: 172.826 HEAT: 316.2743 CYCLE: 82 TIME: 0.259 TIME LEFT: 23.99H GRAD.: 186.200 HEAT: 315.3962 CYCLE: 83 TIME: 0.239 TIME LEFT: 23.99H GRAD.: 105.908 HEAT: 314.3301 CYCLE: 84 TIME: 0.199 TIME LEFT: 23.99H GRAD.: 95.987 HEAT: 313.4024 CYCLE: 85 TIME: 0.481 TIME LEFT: 23.99H GRAD.: 116.360 HEAT: 311.4772 CYCLE: 86 TIME: 0.199 TIME LEFT: 23.99H GRAD.: 51.473 HEAT: 310.6354 CYCLE: 87 TIME: 0.484 TIME LEFT: 23.99H GRAD.: 59.064 HEAT: 309.2221 CYCLE: 88 TIME: 0.441 TIME LEFT: 23.99H GRAD.: 109.124 HEAT: 308.0285 CYCLE: 89 TIME: 0.472 TIME LEFT: 23.99H GRAD.: 160.381 HEAT: 305.2537 CYCLE: 90 TIME: 0.360 TIME LEFT: 23.99H GRAD.: 114.641 HEAT: 303.3144 CYCLE: 91 TIME: 0.399 TIME LEFT: 23.99H GRAD.: 67.936 HEAT: 300.6324 CYCLE: 92 TIME: 0.434 TIME LEFT: 23.99H GRAD.: 91.606 HEAT: 298.6093 CYCLE: 93 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 63.998 HEAT: 297.5676 CYCLE: 94 TIME: 0.406 TIME LEFT: 23.99H GRAD.: 81.952 HEAT: 295.8729 CYCLE: 95 TIME: 0.404 TIME LEFT: 23.99H GRAD.: 90.145 HEAT: 294.3545 CYCLE: 96 TIME: 0.403 TIME LEFT: 23.99H GRAD.: 59.196 HEAT: 292.7535 CYCLE: 97 TIME: 0.403 TIME LEFT: 23.99H GRAD.: 49.320 HEAT: 291.7657 CYCLE: 98 TIME: 0.302 TIME LEFT: 23.99H GRAD.: 46.419 HEAT: 291.0039 CYCLE: 99 TIME: 0.443 TIME LEFT: 23.99H GRAD.: 52.899 HEAT: 290.1258 CYCLE: 100 TIME: 0.326 TIME LEFT: 23.99H GRAD.: 56.475 HEAT: 289.3286 CYCLE: 101 TIME: 0.320 TIME LEFT: 23.99H GRAD.: 63.990 HEAT: 288.6629 CYCLE: 102 TIME: 0.324 TIME LEFT: 23.99H GRAD.: 63.769 HEAT: 287.8998 CYCLE: 103 TIME: 0.325 TIME LEFT: 23.99H GRAD.: 118.129 HEAT: 286.6333 CYCLE: 104 TIME: 0.757 TIME LEFT: 23.99H GRAD.: 125.140 HEAT: 286.5917 CYCLE: 105 TIME: 0.637 TIME LEFT: 23.99H GRAD.: 78.226 HEAT: 286.2469 CYCLE: 106 TIME: 0.737 TIME LEFT: 23.99H GRAD.: 54.837 HEAT: 286.0558 CYCLE: 107 TIME: 0.692 TIME LEFT: 23.99H GRAD.: 102.544 HEAT: 285.9591 CYCLE: 108 TIME: 0.557 TIME LEFT: 23.99H GRAD.: 53.442 HEAT: 285.7470 CYCLE: 109 TIME: 0.424 TIME LEFT: 23.99H GRAD.: 43.663 HEAT: 285.7095 CYCLE: 110 TIME: 0.241 TIME LEFT: 23.99H GRAD.: 65.537 HEAT: 285.6713 CYCLE: 111 TIME: 0.180 TIME LEFT: 23.99H GRAD.: 50.078 HEAT: 285.5080 CYCLE: 112 TIME: 0.280 TIME LEFT: 23.99H GRAD.: 40.755 HEAT: 285.2870 CYCLE: 113 TIME: 0.407 TIME LEFT: 23.99H GRAD.: 56.793 HEAT: 284.7908 CYCLE: 114 TIME: 0.278 TIME LEFT: 23.99H GRAD.: 55.453 HEAT: 284.5472 CYCLE: 115 TIME: 0.281 TIME LEFT: 23.99H GRAD.: 77.390 HEAT: 284.1209 CYCLE: 116 TIME: 0.447 TIME LEFT: 23.99H GRAD.: 74.268 HEAT: 283.2894 CYCLE: 117 TIME: 0.198 TIME LEFT: 23.99H GRAD.: 36.530 HEAT: 282.9006 CYCLE: 118 TIME: 0.637 TIME LEFT: 23.99H GRAD.: 55.198 HEAT: 282.7210 CYCLE: 119 TIME: 0.440 TIME LEFT: 23.99H GRAD.: 36.573 HEAT: 282.5644 CYCLE: 120 TIME: 0.519 TIME LEFT: 23.99H GRAD.: 38.542 HEAT: 282.4714 CYCLE: 121 TIME: 0.438 TIME LEFT: 23.99H GRAD.: 57.084 HEAT: 282.3607 CYCLE: 122 TIME: 0.513 TIME LEFT: 23.99H GRAD.: 70.415 HEAT: 282.2859 CYCLE: 123 TIME: 0.723 TIME LEFT: 23.99H GRAD.: 46.040 HEAT: 282.0681 CYCLE: 124 TIME: 0.537 TIME LEFT: 23.99H GRAD.: 34.780 HEAT: 282.0371 CYCLE: 125 TIME: 0.475 TIME LEFT: 23.99H GRAD.: 42.173 HEAT: 282.0198 CYCLE: 126 TIME: 0.199 TIME LEFT: 23.99H GRAD.: 33.086 HEAT: 281.9347 CYCLE: 127 TIME: 0.199 TIME LEFT: 23.99H GRAD.: 45.237 HEAT: 281.8542 CYCLE: 128 TIME: 0.381 TIME LEFT: 23.99H GRAD.: 39.118 HEAT: 281.8154 CYCLE: 129 TIME: 0.257 TIME LEFT: 23.99H GRAD.: 41.378 HEAT: 281.5770 CYCLE: 130 TIME: 0.197 TIME LEFT: 23.99H GRAD.: 54.249 HEAT: 281.5386 CYCLE: 131 TIME: 0.178 TIME LEFT: 23.99H GRAD.: 28.231 HEAT: 281.3157 CYCLE: 132 TIME: 0.197 TIME LEFT: 23.99H GRAD.: 20.673 HEAT: 281.1586 CYCLE: 133 TIME: 0.321 TIME LEFT: 23.99H GRAD.: 42.281 HEAT: 280.8820 CYCLE: 134 TIME: 0.179 TIME LEFT: 23.99H GRAD.: 26.173 HEAT: 280.7708 CYCLE: 135 TIME: 0.404 TIME LEFT: 23.99H GRAD.: 29.226 HEAT: 280.4627 CYCLE: 136 TIME: 0.282 TIME LEFT: 23.99H GRAD.: 26.916 HEAT: 280.0462 CYCLE: 137 TIME: 0.404 TIME LEFT: 23.99H GRAD.: 28.553 HEAT: 279.4879 CYCLE: 138 TIME: 0.282 TIME LEFT: 23.99H GRAD.: 35.448 HEAT: 279.2893 CYCLE: 139 TIME: 0.181 TIME LEFT: 23.98H GRAD.: 16.065 HEAT: 279.1377 CYCLE: 140 TIME: 0.181 TIME LEFT: 23.98H GRAD.: 13.569 HEAT: 279.0349 CYCLE: 141 TIME: 0.279 TIME LEFT: 23.98H GRAD.: 18.118 HEAT: 278.8925 CYCLE: 142 TIME: 0.281 TIME LEFT: 23.98H GRAD.: 15.941 HEAT: 278.8308 CYCLE: 143 TIME: 0.180 TIME LEFT: 23.98H GRAD.: 28.591 HEAT: 278.7508 CYCLE: 144 TIME: 0.286 TIME LEFT: 23.98H GRAD.: 22.196 HEAT: 278.6220 CYCLE: 145 TIME: 0.284 TIME LEFT: 23.98H GRAD.: 26.806 HEAT: 278.4455 CYCLE: 146 TIME: 0.445 TIME LEFT: 23.98H GRAD.: 41.047 HEAT: 278.0735 CYCLE: 147 TIME: 0.182 TIME LEFT: 23.98H GRAD.: 18.926 HEAT: 277.9379 CYCLE: 148 TIME: 0.304 TIME LEFT: 23.98H GRAD.: 28.994 HEAT: 277.7185 CYCLE: 149 TIME: 0.284 TIME LEFT: 23.98H GRAD.: 31.705 HEAT: 277.6350 CYCLE: 150 TIME: 0.284 TIME LEFT: 23.98H GRAD.: 13.768 HEAT: 277.5371 CYCLE: 151 TIME: 0.283 TIME LEFT: 23.98H GRAD.: 9.278 HEAT: 277.4600 CYCLE: 152 TIME: 0.285 TIME LEFT: 23.98H GRAD.: 13.674 HEAT: 277.4131 CYCLE: 153 TIME: 0.281 TIME LEFT: 23.98H GRAD.: 14.754 HEAT: 277.3853 CYCLE: 154 TIME: 0.282 TIME LEFT: 23.98H GRAD.: 6.119 HEAT: 277.3605 CYCLE: 155 TIME: 0.280 TIME LEFT: 23.98H GRAD.: 7.722 HEAT: 277.3337 CYCLE: 156 TIME: 0.281 TIME LEFT: 23.98H GRAD.: 5.281 HEAT: 277.3140 CYCLE: 157 TIME: 0.280 TIME LEFT: 23.98H GRAD.: 6.422 HEAT: 277.3012 CYCLE: 158 TIME: 0.282 TIME LEFT: 23.98H GRAD.: 4.427 HEAT: 277.2911 CYCLE: 159 TIME: 0.280 TIME LEFT: 23.98H GRAD.: 7.139 HEAT: 277.2813 CYCLE: 160 TIME: 0.281 TIME LEFT: 23.98H GRAD.: 5.342 HEAT: 277.2684 CYCLE: 161 TIME: 0.384 TIME LEFT: 23.98H GRAD.: 7.040 HEAT: 277.2457 CYCLE: 162 TIME: 0.178 TIME LEFT: 23.98H GRAD.: 2.879 HEAT: 277.2419 CYCLE: 163 TIME: 0.180 TIME LEFT: 23.98H GRAD.: 2.054 HEAT: 277.2391 CYCLE: 164 TIME: 0.177 TIME LEFT: 23.98H GRAD.: 1.982 HEAT: 277.2376 CYCLE: 165 TIME: 0.281 TIME LEFT: 23.98H GRAD.: 1.553 HEAT: 277.2355 CYCLE: 166 TIME: 0.178 TIME LEFT: 23.98H GRAD.: 1.301 HEAT: 277.2351 CYCLE: 167 TIME: 0.279 TIME LEFT: 23.98H GRAD.: 1.396 HEAT: 277.2347 CYCLE: 168 TIME: 0.276 TIME LEFT: 23.98H GRAD.: 1.201 HEAT: 277.2344 CYCLE: 169 TIME: 0.176 TIME LEFT: 23.98H GRAD.: 1.193 HEAT: 277.2342 CYCLE: 170 TIME: 0.176 TIME LEFT: 23.98H GRAD.: 1.307 HEAT: 277.2339 CYCLE: 171 TIME: 0.177 TIME LEFT: 23.98H GRAD.: 1.486 HEAT: 277.2333 CYCLE: 172 TIME: 0.178 TIME LEFT: 23.98H GRAD.: 1.714 HEAT: 277.2325 CYCLE: 173 TIME: 0.178 TIME LEFT: 23.98H GRAD.: 1.818 HEAT: 277.2313 CYCLE: 174 TIME: 0.280 TIME LEFT: 23.98H GRAD.: 1.588 HEAT: 277.2289 CYCLE: 175 TIME: 0.278 TIME LEFT: 23.98H GRAD.: 1.229 HEAT: 277.2280 CYCLE: 176 TIME: 0.278 TIME LEFT: 23.98H GRAD.: 1.093 HEAT: 277.2274 CYCLE: 177 TIME: 0.176 TIME LEFT: 23.98H GRAD.: 1.010 HEAT: 277.2270 CYCLE: 178 TIME: 0.381 TIME LEFT: 23.98H GRAD.: 2.298 HEAT: 277.2257 CYCLE: 179 TIME: 0.379 TIME LEFT: 23.98H GRAD.: 1.552 HEAT: 277.2241 CYCLE: 180 TIME: 0.377 TIME LEFT: 23.98H GRAD.: 2.175 HEAT: 277.2224 CYCLE: 181 TIME: 0.277 TIME LEFT: 23.98H GRAD.: 1.304 HEAT: 277.2213 CYCLE: 182 TIME: 0.179 TIME LEFT: 23.98H GRAD.: 1.120 HEAT: 277.2209 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=1.0 PM3 UHF Graphite F symmetry adopted MOPAC coodrdinates neutral PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Thu Jul 17 14:20:05 1997 FINAL HEAT OF FORMATION = 277.22022 KCAL = 1159.88942 KJ TOTAL ENERGY = -1612.71901 EV ELECTRONIC ENERGY = -6301.68382 EV POINT GROUP: C2v CORE-CORE REPULSION = 4688.96481 EV IONIZATION POTENTIAL = 10.01495 NO. OF ALPHA ELECTRONS = 24 NO. OF BETA ELECTRONS = 23 MOLECULAR WEIGHT = 139.108 SCF CALCULATIONS = 334 COMPUTATION TIME = 1 MINUTES AND 5.690 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 4.71901 * 1 3 C 1.31050 * 69.28506 * 2 1 4 C 1.29852 * 143.27089 * 0.35430 * 3 2 1 5 C 1.31820 * 141.78422 * -0.55495 * 4 3 2 6 C 1.26393 * 156.20324 * 0.14746 * 5 4 3 7 C 1.39147 * 57.51007 * 179.86364 * 1 2 3 8 C 1.26391 * 151.87519 * 0.00765 * 7 1 2 9 C 1.31818 * 156.30786 * 0.10258 * 8 7 1 10 C 1.31025 * 138.52467 * 0.46678 * 2 3 4 11 F 1.33353 * 179.96812 * -178.64712 * 1 2 10 MOLECULAR POINT GROUP : C2v ALPHA EIGENVALUES -37.67504 -34.53812 -33.61025 -28.83809 -27.92346 -25.45223 -22.58828 -22.07167 -20.13397 -19.78537 -18.77172 -18.49842 -17.76135 -15.89222 -14.92069 -14.88351 -13.83738 -13.81158 -13.27723 -12.88372 -10.74998 -10.68877 -10.39523 -10.30970 -0.85037 -0.55377 -0.45346 -0.37801 -0.30704 0.16172 1.65385 1.71227 1.99416 2.42456 2.81354 2.83510 3.09427 3.51144 3.93801 4.12396 4.67964 5.48590 5.85549 6.27256 BETA EIGENVALUES -37.53139 -34.39707 -33.49712 -29.03025 -27.90069 -24.62717 -22.50965 -22.09717 -20.03084 -19.74248 -18.73755 -18.47986 -18.16839 -15.61232 -14.80517 -14.50822 -13.66867 -13.38877 -13.16434 -12.09576 -10.65588 -10.63667 -10.01495 -1.36544 -0.68944 -0.41613 -0.40215 -0.32448 0.06598 0.67948 1.47233 1.74315 2.20224 2.66561 2.91758 2.97159 3.24837 3.59069 4.06110 4.16003 4.72650 5.61553 5.99827 6.38547 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.243481 3.7565 2 C 0.014209 3.9858 3 C -0.002671 4.0027 4 C 0.014326 3.9857 5 C 0.003326 3.9967 6 C -0.113705 4.1137 7 C -0.113456 4.1135 8 C 0.003084 3.9969 9 C 0.014586 3.9854 10 C -0.002892 4.0029 11 F -0.060288 7.0603 DIPOLE X Y Z TOTAL POINT-CHG. 0.274 0.000 0.000 0.274 HYBRID 0.630 0.000 0.000 0.630 SUM 0.904 0.000 0.000 0.904 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 4.7190 0.0000 0.0000 3 C 4.2555 1.2258 0.0000 4 C 3.1610 1.9245 0.0048 5 C 1.8492 1.7946 0.0048 6 C 0.7487 1.1730 0.0030 7 C 0.7474 -1.1737 -0.0028 8 C 1.8487 -1.7939 -0.0042 9 C 3.1604 -1.9246 -0.0034 10 C 4.2546 -1.2252 -0.0017 11 F -1.3335 0.0007 0.0000 ATOMIC ORBITAL ELECTRON POPULATIONS 1.09318 0.81133 0.83307 1.01893 1.14703 0.96636 0.87537 0.99704 1.14145 0.93798 0.92075 1.00249 1.14454 0.87200 0.97234 0.99679 1.12741 0.89699 0.96846 1.00382 1.18731 0.97481 0.93859 1.01299 1.18739 0.97450 0.93870 1.01287 1.12746 0.89704 0.96847 1.00394 1.14464 0.87191 0.97215 0.99671 1.14139 0.93805 0.92086 1.00259 1.75292 1.37768 1.97786 1.95183 (SZ) = 0.500000 (S**2) = 3.542140 ATOMIC ORBITAL SPIN POPULATIONS -0.06491 -0.04092 -0.09213 -0.56211 0.14940 0.56712 0.09528 0.51388 -0.13253 -0.35906 -0.27516 -0.48136 0.13985 0.11798 0.53913 0.50812 -0.09614 -0.11645 -0.39186 -0.45015 0.11828 0.30469 0.32461 0.46559 0.11852 0.30457 0.32460 0.46560 -0.09600 -0.11634 -0.39219 -0.45017 0.14010 0.11801 0.53906 0.50832 -0.13230 -0.35903 -0.27515 -0.48124 0.00615 0.03723 -0.00443 -0.03646 TOTAL CPU TIME: 65.71 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM