PDG PRECISE EF Name: Pentaceno MOPAC file created on 21/9 11:13:9 2002 by HYPERCHEM CYCLE: 1 TIME: .28 TIME LEFT: 86199.7 GRAD.: 57.416 HEAT: 109.8496 CYCLE: 2 TIME: .00 TIME LEFT: 86199.7 GRAD.: 1546.001 HEAT: 140.1232 CYCLE: 3 TIME: .11 TIME LEFT: 86199.6 GRAD.: 1085.478 HEAT: 124.4555 CYCLE: 4 TIME: .09 TIME LEFT: 86199.5 GRAD.: 2045.553 HEAT: 300.8383 CYCLE: 5 TIME: .09 TIME LEFT: 86199.4 GRAD.: 5181.818 HEAT: 490.1958 CYCLE: 6 TIME: .10 TIME LEFT: 86199.3 GRAD.: 5651.263 HEAT: 449.3348 CYCLE: 7 TIME: .09 TIME LEFT: 86199.2 GRAD.: 2167.342 HEAT: 350.1586 CYCLE: 8 TIME: .09 TIME LEFT: 86199.1 GRAD.: 1405.864 HEAT: 238.7053 CYCLE: 9 TIME: .11 TIME LEFT: 86199.0 GRAD.: 7925.250 HEAT: 491.8329 CYCLE: 10 TIME: .10 TIME LEFT: 86198.9 GRAD.: 685.784 HEAT: 134.0352 CYCLE: 11 TIME: .09 TIME LEFT: 86198.9 GRAD.: 882.243 HEAT: 162.1703 CYCLE: 12 TIME: .11 TIME LEFT: 86198.7 GRAD.: 708.623 HEAT: 120.5004 CYCLE: 13 TIME: .09 TIME LEFT: 86198.7 GRAD.: 511.125 HEAT: 117.4839 CYCLE: 14 TIME: .11 TIME LEFT: 86198.5 GRAD.: 236.565 HEAT: 111.7823 CYCLE: 15 TIME: .10 TIME LEFT: 86198.4 GRAD.: 620.385 HEAT: 126.6983 CYCLE: 16 TIME: .11 TIME LEFT: 86198.3 GRAD.: 91.528 HEAT: 109.7354 CYCLE: 17 TIME: .11 TIME LEFT: 86198.2 GRAD.: 47.168 HEAT: 109.5863 CYCLE: 18 TIME: .11 TIME LEFT: 86198.1 GRAD.: 25.881 HEAT: 109.4475 CYCLE: 19 TIME: .09 TIME LEFT: 86198.0 GRAD.: 13.277 HEAT: 109.3922 CYCLE: 20 TIME: .11 TIME LEFT: 86197.9 GRAD.: 6.857 HEAT: 109.3612 CYCLE: 21 TIME: .09 TIME LEFT: 86197.8 GRAD.: 6.907 HEAT: 109.3446 CYCLE: 22 TIME: .10 TIME LEFT: 86197.7 GRAD.: 4.238 HEAT: 109.3400 CYCLE: 23 TIME: .11 TIME LEFT: 86197.6 GRAD.: 3.173 HEAT: 109.3378 CYCLE: 24 TIME: .07 TIME LEFT: 86197.5 GRAD.: 1.399 HEAT: 109.3361 CYCLE: 25 TIME: .11 TIME LEFT: 86197.4 GRAD.: .761 HEAT: 109.3357 CYCLE: 26 TIME: .10 TIME LEFT: 86197.3 GRAD.: .847 HEAT: 109.3353 CYCLE: 27 TIME: .08 TIME LEFT: 86197.3 GRAD.: .878 HEAT: 109.3351 CYCLE: 28 TIME: .09 TIME LEFT: 86197.2 GRAD.: .645 HEAT: 109.3349 CYCLE: 29 TIME: .09 TIME LEFT: 86197.1 GRAD.: .478 HEAT: 109.3347 CYCLE: 30 TIME: .10 TIME LEFT: 86197.0 GRAD.: .835 HEAT: 109.3345 CYCLE: 31 TIME: .07 TIME LEFT: 86196.9 GRAD.: 1.170 HEAT: 109.3342 CYCLE: 32 TIME: .10 TIME LEFT: 86196.8 GRAD.: 1.192 HEAT: 109.3339 CYCLE: 33 TIME: .09 TIME LEFT: 86196.7 GRAD.: .797 HEAT: 109.3336 CYCLE: 34 TIME: .10 TIME LEFT: 86196.6 GRAD.: .444 HEAT: 109.3334 CYCLE: 35 TIME: .09 TIME LEFT: 86196.5 GRAD.: .568 HEAT: 109.3332 CYCLE: 36 TIME: .08 TIME LEFT: 86196.4 GRAD.: .557 HEAT: 109.3331 CYCLE: 37 TIME: .09 TIME LEFT: 86196.4 GRAD.: .376 HEAT: 109.3331 CYCLE: 38 TIME: .08 TIME LEFT: 86196.3 GRAD.: .199 HEAT: 109.3330 CYCLE: 39 TIME: .08 TIME LEFT: 86196.2 GRAD.: .449 HEAT: 109.3330 CYCLE: 40 TIME: .09 TIME LEFT: 86196.1 GRAD.: .239 HEAT: 109.3330 CYCLE: 41 TIME: .08 TIME LEFT: 86196.0 GRAD.: .192 HEAT: 109.3330 CYCLE: 42 TIME: .08 TIME LEFT: 86195.9 GRAD.: .219 HEAT: 109.3329 CYCLE: 43 TIME: .08 TIME LEFT: 86195.9 GRAD.: .373 HEAT: 109.3329 CYCLE: 44 TIME: .07 TIME LEFT: 86195.8 GRAD.: .352 HEAT: 109.3329 CYCLE: 45 TIME: .08 TIME LEFT: 86195.7 GRAD.: .209 HEAT: 109.3328 CYCLE: 46 TIME: .10 TIME LEFT: 86195.6 GRAD.: .129 HEAT: 109.3328 CYCLE: 47 TIME: .07 TIME LEFT: 86195.5 GRAD.: .105 HEAT: 109.3328 CYCLE: 48 TIME: .08 TIME LEFT: 86195.5 GRAD.: .191 HEAT: 109.3328 CYCLE: 49 TIME: .08 TIME LEFT: 86195.4 GRAD.: .116 HEAT: 109.3328 CYCLE: 50 TIME: .08 TIME LEFT: 86195.3 GRAD.: .083 HEAT: 109.3328 CYCLE: 51 TIME: .08 TIME LEFT: 86195.2 GRAD.: .131 HEAT: 109.3328 CYCLE: 52 TIME: .07 TIME LEFT: 86195.1 GRAD.: .174 HEAT: 109.3327 CYCLE: 53 TIME: .08 TIME LEFT: 86195.1 GRAD.: .155 HEAT: 109.3327 CYCLE: 54 TIME: .14 TIME LEFT: 86194.9 GRAD.: .107 HEAT: 109.3327 CYCLE: 55 TIME: .07 TIME LEFT: 86194.9 GRAD.: .081 HEAT: 109.3327 CYCLE: 56 TIME: .07 TIME LEFT: 86194.8 GRAD.: .090 HEAT: 109.3327 CYCLE: 57 TIME: .08 TIME LEFT: 86194.7 GRAD.: .105 HEAT: 109.3327 CYCLE: 58 TIME: .08 TIME LEFT: 86194.6 GRAD.: .083 HEAT: 109.3327 CYCLE: 59 TIME: .08 TIME LEFT: 86194.5 GRAD.: .056 HEAT: 109.3327 CYCLE: 60 TIME: .08 TIME LEFT: 86194.5 GRAD.: .058 HEAT: 109.3327 CYCLE: 61 TIME: .09 TIME LEFT: 86194.4 GRAD.: .081 HEAT: 109.3327 CYCLE: 62 TIME: .06 TIME LEFT: 86194.3 GRAD.: .091 HEAT: 109.3327 CYCLE: 63 TIME: .08 TIME LEFT: 86194.2 GRAD.: .077 HEAT: 109.3327 CYCLE: 64 TIME: .08 TIME LEFT: 86194.2 GRAD.: .048 HEAT: 109.3327 CYCLE: 65 TIME: .08 TIME LEFT: 86194.1 GRAD.: .041 HEAT: 109.3327 CYCLE: 66 TIME: .08 TIME LEFT: 86194.0 GRAD.: .045 HEAT: 109.3327 CYCLE: 67 TIME: .06 TIME LEFT: 86193.9 GRAD.: .046 HEAT: 109.3327 CYCLE: 68 TIME: .14 TIME LEFT: 86193.8 GRAD.: .038 HEAT: 109.3327 CYCLE: 69 TIME: .08 TIME LEFT: 86193.7 GRAD.: .040 HEAT: 109.3327 CYCLE: 70 TIME: .07 TIME LEFT: 86193.6 GRAD.: .039 HEAT: 109.3327 CYCLE: 71 TIME: .07 TIME LEFT: 86193.6 GRAD.: .064 HEAT: 109.3327 CYCLE: 72 TIME: .08 TIME LEFT: 86193.5 GRAD.: .043 HEAT: 109.3327 CYCLE: 73 TIME: .07 TIME LEFT: 86193.4 GRAD.: .037 HEAT: 109.3327 CYCLE: 74 TIME: .08 TIME LEFT: 86193.3 GRAD.: .028 HEAT: 109.3327 CYCLE: 75 TIME: .08 TIME LEFT: 86193.3 GRAD.: .035 HEAT: 109.3327 CYCLE: 76 TIME: .08 TIME LEFT: 86193.2 GRAD.: .025 HEAT: 109.3327 CYCLE: 77 TIME: .06 TIME LEFT: 86193.1 GRAD.: .016 HEAT: 109.3327 CYCLE: 78 TIME: .08 TIME LEFT: 86193.1 GRAD.: .015 HEAT: 109.3327 CYCLE: 79 TIME: .06 TIME LEFT: 86193.0 GRAD.: .021 HEAT: 109.3327 CYCLE: 80 TIME: .08 TIME LEFT: 86192.9 GRAD.: .023 HEAT: 109.3327 CYCLE: 81 TIME: .06 TIME LEFT: 86192.9 GRAD.: .025 HEAT: 109.3327 CYCLE: 82 TIME: .08 TIME LEFT: 86192.8 GRAD.: .017 HEAT: 109.3327 CYCLE: 83 TIME: .06 TIME LEFT: 86192.7 GRAD.: .023 HEAT: 109.3327 CYCLE: 84 TIME: .08 TIME LEFT: 86192.6 GRAD.: .018 HEAT: 109.3327 CYCLE: 85 TIME: .06 TIME LEFT: 86192.6 GRAD.: .016 HEAT: 109.3327 CYCLE: 86 TIME: .07 TIME LEFT: 86192.5 GRAD.: .016 HEAT: 109.3327 CYCLE: 87 TIME: .07 TIME LEFT: 86192.4 GRAD.: .017 HEAT: 109.3327 CYCLE: 88 TIME: .07 TIME LEFT: 86192.4 GRAD.: .007 HEAT: 109.3327 SUMMARY OF PDDG-P CALCULATION VERSION 6.00 C22 H14 2007/04/14 PDG PRECISE EF Name: Pentaceno MOPAC file created on 21/9 11:13:9 2002 by HYPERCHEM GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 109.332656 KCAL ELECTRONIC ENERGY = -20572.790714 EV CORE-CORE REPULSION = 17703.764487 EV DIPOLE = .00003 DEBYE NO. OF FILLED LEVELS = 51 IONIZATION POTENTIAL = 7.616656 EV MOLECULAR WEIGHT = 278.353 SCF CALCULATIONS = 89 COMPUTATION TIME = 7.810 SECONDS FINAL GEOMETRY OBTAINED CHARGE PDG PRECISE EF Name: Pentaceno MOPAC file created on 21/9 11:13:9 2002 by HYPERCHEM C .0000000 0 .000000 0 .000000 0 0 0 0 -.1321 C 1.3988499 1 .000000 0 .000000 0 1 0 0 -.0263 C 1.4235745 1 119.974855 1 .000000 0 2 1 0 -.0263 C 1.3988505 1 119.975033 1 -.005755 1 3 2 1 -.1321 C 1.3988505 1 120.050139 1 .003698 1 1 2 3 -.0263 H 1.1042515 1 119.974974 1 -179.997258 1 1 2 3 .1556 C 1.4203252 1 120.468434 1 -179.998713 1 2 1 5 -.1318 C 1.4203259 1 119.556608 1 179.995663 1 3 2 1 -.1318 C 2.4472420 1 150.065476 1 .002054 1 4 3 2 -.1318 C 1.3781451 1 149.559827 1 .007426 1 9 4 3 -.0286 C 1.4300566 1 120.399683 1 -.004167 1 10 9 4 -.0286 C 1.3781449 1 120.399803 1 -.000894 1 11 10 9 -.1318 C 1.3988496 1 120.050055 1 -179.998380 1 4 3 8 -.0263 H 1.1042508 1 119.974901 1 .001107 1 4 3 8 .1556 H 1.1041482 1 89.850826 1 -179.995819 1 9 4 3 .1555 C 1.4407395 1 120.741552 1 -179.999527 1 10 9 13 -.1364 C 1.4407388 1 118.858629 1 -179.999715 1 11 10 9 -.1364 H 1.1041493 1 120.589257 1 -179.999179 1 12 11 10 .1555 C 1.3781449 1 120.043605 1 -179.996680 1 8 3 4 -.0286 C 1.3781456 1 120.043552 1 -179.996763 1 7 2 1 -.0286 C 1.4407391 1 120.741555 1 179.999599 1 19 8 3 -.1364 C 1.3553023 1 120.371922 1 179.999477 1 21 19 8 -.1462 C 1.4341022 1 120.769333 1 -.000837 1 22 21 19 -.1462 C 1.3553024 1 120.769505 1 .001748 1 23 22 21 -.1364 C 1.3553027 1 120.371805 1 179.998298 1 16 10 9 -.1462 C 1.3553025 1 120.371943 1 -179.997036 1 17 11 12 -.1462 H 1.1041489 1 119.367029 1 .002815 1 7 2 1 .1555 H 1.1041495 1 119.367078 1 .002835 1 8 3 4 .1555 H 1.1018501 1 118.515370 1 -.000965 1 16 10 9 .1517 H 1.1018497 1 118.515276 1 .003639 1 17 11 12 .1517 H 1.1018494 1 118.515395 1 -.001441 1 21 19 8 .1517 H 1.0994926 1 120.823232 1 -179.999068 1 22 21 19 .1502 H 1.0994943 1 118.407274 1 -179.998660 1 23 22 21 .1502 H 1.1018487 1 121.112842 1 179.999429 1 24 23 22 .1517 H 1.0994930 1 120.823149 1 -.000517 1 25 16 29 .1502 H 1.0994933 1 120.823296 1 -.001853 1 26 17 30 .1502