SUMMARY OF AM1 CALCULATION VERSION 6.00 C20 H14 24-Oct-95 GRAPH AM1 NODIIS MMOK AM1 PRECISE GNORM=0.1 INSIGHT generated AMPAC/MOPAC input file DATE: Tue Oct 24 21:21:43 1995 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 92.253268 KCAL ELECTRONIC ENERGY = -19223.333299 EV CORE-CORE REPULSION = 16471.630542 EV DIPOLE = 0.21158 DEBYE NO. OF FILLED LEVELS = 47 IONIZATION POTENTIAL = 8.070611 EV MOLECULAR WEIGHT = 254.331 SCF CALCULATIONS = 277 COMPUTATION TIME = 33 MINUTES AND 19.610 SECONDS FINAL GEOMETRY OBTAINED CHARGE GRAPH AM1 NODIIS MMOK AM1 PRECISE GNORM=0.1 INSIGHT generated AMPAC/MOPAC input file DATE: Tue Oct 24 21:21:43 1995 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1155 C 1.3645264 1 0.000000 0 0.000000 0 1 0 0 -0.1286 C 1.4251231 1 120.471617 1 0.000000 0 2 1 0 -0.1256 C 1.3642027 1 120.238566 1 0.000222 1 3 2 1 -0.1205 C 1.4332076 1 120.862578 1 0.001921 1 4 3 2 -0.0349 C 1.4339819 1 121.079080 1 -0.000272 1 1 2 3 -0.0207 C 1.3980434 1 121.202021 1 179.998405 1 5 4 3 -0.1055 C 1.3980376 1 120.887575 1 179.999413 1 7 5 4 -0.0349 C 1.4283652 1 119.753906 1 0.003943 1 8 7 5 -0.0207 C 1.4076772 1 122.057065 1 -179.994269 1 6 1 2 -0.0199 C 1.4332252 1 121.202848 1 -179.996647 1 8 7 5 -0.1205 C 1.3642029 1 120.864260 1 179.999505 1 11 8 7 -0.1256 C 1.4250997 1 120.230495 1 -0.008031 1 12 11 8 -0.1287 C 1.4340228 1 118.306734 1 -179.989943 1 9 8 7 -0.1155 H 1.1016651 1 120.982551 1 179.995416 1 1 2 3 0.1422 H 1.1000131 1 120.886581 1 179.999226 1 2 1 6 0.1327 H 1.0998930 1 118.703114 1 179.998569 1 3 2 1 0.1321 H 1.1004890 1 121.162274 1 -179.999303 1 4 3 2 0.1317 H 1.1004900 1 117.975242 1 -0.002088 1 11 8 7 0.1317 H 1.0998858 1 121.062393 1 179.996989 1 12 11 8 0.1321 H 1.1000292 1 118.636391 1 -179.990230 1 13 12 11 0.1327 H 1.1016625 1 117.939498 1 179.988312 1 14 9 8 0.1422 H 1.1010741 1 119.555646 1 0.000457 1 7 5 4 0.1345 C 3.7251788 1 132.164666 1 -25.910910 1 22 14 9 -0.1338 H 1.0999326 1 128.216649 1 -98.238322 1 24 22 14 0.1330 C 1.3939493 1 119.775471 1 -58.030303 1 24 25 22 -0.1161 H 1.1003001 1 120.107886 1 -0.002707 1 26 24 25 0.1404 C 1.4013369 1 120.148416 1 179.989629 1 26 24 25 -0.0460 C 1.4013302 1 119.441760 1 0.008206 1 28 26 24 -0.1161 H 1.1003001 1 119.743971 1 179.999652 1 29 28 26 0.1404 C 1.3939583 1 120.148528 1 0.005120 1 29 28 26 -0.1338 H 1.0999318 1 119.774288 1 179.989695 1 31 29 28 0.1330 C 1.3946665 1 120.199395 1 -0.013430 1 31 29 28 -0.1280 H 1.0996682 1 120.069230 1 -179.992467 1 33 31 29 0.1319