SUMMARY OF AM1 CALCULATION VERSION 6.00 C24 H18 O4 14-Dec-95 GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF AM1 GNORM=0.01 PRECISE INSIGHT generated AMPAC/MOPAC input file DATE: Thu Dec 14 18:31:34 1995 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -56.190509 KCAL ELECTRONIC ENERGY = -36267.372622 EV CORE-CORE REPULSION = 31666.976573 EV DIPOLE = 2.73440 DEBYE NO. OF FILLED LEVELS = 69 IONIZATION POTENTIAL = 8.050607 EV MOLECULAR WEIGHT = 370.404 SCF CALCULATIONS = 376 COMPUTATION TIME = 2 HOURS 23 MINUTES AND 48.251 SECONDS FINAL GEOMETRY OBTAINED CHARGE GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF AM1 GNORM=0.01 PRECISE INSIGHT generated AMPAC/MOPAC input file DATE: Thu Dec 14 18:31:34 1995 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2184 H 1.1182932 1 0.000000 0 0.000000 0 1 0 0 0.1222 H 1.1168888 1 109.118787 1 0.000000 0 1 2 0 0.1196 H 1.1170774 1 109.291037 1 -120.128089 1 1 2 3 0.1164 C 1.4893703 1 108.508328 1 121.107318 1 1 2 3 0.3127 O 1.2286497 1 129.061221 1 74.957527 1 5 1 2 -0.3359 O 1.3784447 1 111.444249 1 -105.126124 1 5 1 2 -0.2275 C 3.6993327 1 165.076943 1 28.255987 1 7 5 1 -0.1119 C 1.3645540 1 140.309256 1 -55.168880 1 8 7 5 -0.1269 C 1.4244981 1 120.435869 1 94.258328 1 9 8 7 -0.1231 C 1.3643584 1 120.175117 1 -0.063480 1 10 9 8 -0.1120 C 1.4316785 1 120.910638 1 0.125786 1 11 10 9 -0.0316 C 1.4343250 1 121.206546 1 -0.008518 1 8 9 10 -0.0092 C 1.4056637 1 122.166814 1 -179.847897 1 12 11 10 0.0815 C 1.4057585 1 122.056353 1 179.750675 1 14 12 11 -0.0321 C 1.4280100 1 118.684823 1 0.048384 1 15 14 12 -0.0139 C 1.4077140 1 121.857281 1 -179.951428 1 13 8 9 -0.0075 C 1.4316609 1 122.155371 1 -179.696942 1 15 14 12 -0.1124 C 1.3643800 1 120.910288 1 179.919164 1 18 15 14 -0.1238 C 1.4244830 1 120.172047 1 -0.064134 1 19 18 15 -0.1249 C 1.4343912 1 118.118404 1 -179.965171 1 16 15 14 -0.1170 H 1.1016460 1 120.943224 1 179.658893 1 8 9 10 0.1431 H 1.1000448 1 120.868629 1 -179.978058 1 9 8 13 0.1336 H 1.0998216 1 118.804928 1 179.955016 1 10 9 8 0.1331 H 1.1007749 1 121.408963 1 -179.854268 1 11 10 9 0.1352 H 1.1007860 1 117.680805 1 -0.066105 1 18 15 14 0.1354 H 1.0998482 1 121.023124 1 179.902013 1 19 18 15 0.1335 H 1.1001830 1 118.723141 1 -179.992561 1 20 19 18 0.1355 H 1.1019474 1 117.950603 1 -179.988337 1 21 16 15 0.1461 C 1.3930348 1 119.884584 1 176.863208 1 7 5 1 0.0739 C 1.4004950 1 121.043237 1 54.556276 1 30 7 5 -0.1378 C 1.3925319 1 119.327614 1 174.121794 1 31 30 7 -0.1123 H 1.1000753 1 119.711852 1 179.824969 1 32 31 30 0.1379 C 1.3948287 1 120.130544 1 -0.106411 1 32 31 30 -0.1407 C 1.3931404 1 120.293175 1 0.416116 1 34 32 31 -0.1062 C 1.4019347 1 120.857465 1 0.006094 1 35 34 32 -0.0495 H 1.1000208 1 119.645425 1 178.031234 1 31 30 36 0.1546 H 1.1000475 1 119.992543 1 -179.822473 1 34 32 31 0.1373 H 1.1011815 1 120.031398 1 179.720270 1 35 34 32 0.1468 C 2.3955405 1 115.923098 1 -28.279386 1 14 12 11 0.3023 O 1.2274183 1 88.827726 1 -76.547785 1 40 14 12 -0.3183 O 1.3807315 1 119.399643 1 -0.018392 1 40 41 14 -0.2410 C 1.4897722 1 111.568988 1 -179.963532 1 40 42 14 -0.2198 H 1.1176846 1 108.767104 1 -120.879288 1 43 40 42 0.1183 H 1.1166596 1 111.176732 1 -0.231310 1 43 40 42 0.1161 H 1.1176999 1 108.760319 1 120.402820 1 43 40 42 0.1183