SUMMARY OF AM1 CALCULATION VERSION 6.00 C22 H16 O2 13-Dec-95 GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF GNORM=0.01 PRECISE AM1 INSIGHT generated AMPAC/MOPAC input file DATE: Wed Dec 13 11:32:45 1995 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 18.675143 KCAL ELECTRONIC ENERGY = -27156.149731 EV CORE-CORE REPULSION = 23480.128243 EV DIPOLE = 1.38610 DEBYE NO. OF FILLED LEVELS = 58 IONIZATION POTENTIAL = 8.036640 EV MOLECULAR WEIGHT = 312.367 SCF CALCULATIONS = 83 COMPUTATION TIME = 20 MINUTES AND 29.200 SECONDS FINAL GEOMETRY OBTAINED CHARGE GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF GNORM=0.01 PRECISE AM1 INSIGHT generated AMPAC/MOPAC input file DATE: Wed Dec 13 11:32:45 1995 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1177 C 1.3646087 1 0.000000 0 0.000000 0 1 0 0 -0.1253 C 1.4243997 1 120.445765 1 0.000000 0 2 1 0 -0.1235 C 1.3643430 1 120.145038 1 -0.028582 1 3 2 1 -0.1105 C 1.4316857 1 120.916754 1 0.037579 1 4 3 2 -0.0311 C 1.4343191 1 121.240572 1 0.030415 1 1 2 3 -0.0142 C 1.4056766 1 122.116272 1 -179.664267 1 5 4 3 0.0821 C 1.4057210 1 122.036606 1 179.532978 1 7 5 4 -0.0311 C 1.4280305 1 118.691043 1 -0.035021 1 8 7 5 -0.0142 C 1.4081666 1 121.883187 1 179.641046 1 6 1 2 -0.0173 C 1.4316883 1 122.109320 1 -179.760340 1 8 7 5 -0.1107 C 1.3643513 1 120.913246 1 -179.965642 1 11 8 7 -0.1236 C 1.4243959 1 120.145808 1 -0.064994 1 12 11 8 -0.1254 C 1.4343168 1 118.053137 1 179.896700 1 9 8 7 -0.1176 H 1.1018909 1 120.861403 1 -179.917532 1 1 2 3 0.1438 H 1.1000931 1 120.859942 1 -179.965988 1 2 1 6 0.1337 H 1.0998219 1 118.820584 1 179.981273 1 3 2 1 0.1336 H 1.1008261 1 121.406116 1 -179.891430 1 4 3 2 0.1357 H 1.1008198 1 117.682144 1 0.061449 1 11 8 7 0.1359 H 1.0998220 1 121.033900 1 179.885455 1 12 11 8 0.1336 H 1.1000941 1 118.694444 1 179.822739 1 13 12 11 0.1337 H 1.1018993 1 117.899315 1 -179.819907 1 14 9 8 0.1439 C 2.4894909 1 108.075974 1 29.904616 1 10 6 1 -0.1156 C 1.3938517 1 150.805444 1 -119.372576 1 23 10 6 -0.1333 C 1.3947094 1 120.204571 1 -77.793071 1 24 23 15 -0.1268 H 1.0996946 1 120.071697 1 179.878283 1 25 24 23 0.1323 C 1.3946998 1 119.858661 1 -0.129162 1 25 24 23 -0.1338 C 1.3938411 1 120.197556 1 -0.121567 1 27 25 24 -0.1172 C 1.4688368 1 119.752491 1 0.612689 1 10 6 1 -0.0466 H 1.1005172 1 120.163247 1 -179.911378 1 23 24 25 0.1427 H 1.0999858 1 119.763015 1 -179.755017 1 24 23 29 0.1339 H 1.0999458 1 120.029624 1 179.896930 1 27 25 24 0.1333 H 1.1003453 1 120.136460 1 -179.870990 1 28 27 25 0.1404 C 2.3957464 1 115.812248 1 -28.368515 1 7 5 4 0.3023 O 1.2274012 1 88.837287 1 -76.283390 1 34 7 5 -0.3182 O 1.3960751 1 118.898835 1 5.557347 1 7 5 4 -0.2406 C 1.4897597 1 111.555286 1 -179.922279 1 34 36 7 -0.2198 H 1.1166932 1 111.173905 1 -0.922602 1 37 34 36 0.1166 H 1.1177119 1 108.752389 1 119.688291 1 37 34 36 0.1183 H 1.1176658 1 108.774913 1 -121.590099 1 37 34 36 0.1183