**************************DELETE BELOW THIS LINE******************************* SUMMARY OF PM3 CALCULATION MOPAC 93.00 C11 H20 O2 F3 Si Sun Nov 3 04:02:17 1996 PM3 SADDLE XYZ BAR=0.05 T=270000 src1 reactant and product PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -378.625307 KCAL = -1584.16828 KJ ELECTRONIC ENERGY = -22770.988568 EV STATE: DOUBLET A CORE-CORE REPULSION = 19171.524477 EV GRADIENT NORM = 19.973389 DIPOLE = 6.14971 DEBYE SYMMETRY: C1 NO. OF FILLED LEVELS = 50 AND NO. OF OPEN LEVELS = 1 IONIZATION POTENTIAL = 8.118626 EV HOMO (SOMO) LUMO (EV) = -10.309 ( -4.248) -0.429 MOLECULAR WEIGHT = 269.359 SCF CALCULATIONS = 3376 COMPUTATION TIME = 2 DAYS 3 HOURS 59 MINUTES AND 18.171 SECONDS FINAL GEOMETRY OBTAINED CHARGE ****DELETE ABOVE THIS LINE FIRST SET OF COORDINATES APPEARS BELOW*************** PM3 SADDLE XYZ BAR=0.05 T=270000 src1 reactant and product C -0.7843163 1 -0.9419920 1 -0.6965233 1 0.1660 C 0.7840616 1 -0.9483800 1 -0.6638905 1 -0.2182 C 1.3666269 1 0.3371883 1 -1.1986712 1 0.3438 O 0.7118117 1 1.1787143 1 -1.7986446 1 -0.2505 Si -1.0962037 1 1.5394978 1 -1.8933817 1 1.1407 O -1.2588550 1 0.3611647 1 -0.6686114 1 -0.5035 C -1.1155174 1 2.9966288 1 1.1638215 1 -0.1053 C 0.2173846 1 2.8787416 1 0.9648093 1 -0.1130 C 0.9518268 1 1.7788696 1 1.4468168 1 -0.2203 C 2.4012528 1 1.8780922 1 1.6489738 1 -0.0613 C -1.3796530 1 -1.6673549 1 0.5503999 1 -0.0892 C 1.3932328 1 -2.0642979 1 -1.4979665 1 -0.1118 C -2.8991497 1 -1.5615867 1 0.5562538 1 -0.1053 C -0.9688740 1 -3.1347275 1 0.6340047 1 -0.1280 H -1.1296476 1 -1.4547048 1 -1.6279391 1 0.0410 H 1.1230259 1 -1.0464166 1 0.3996251 1 0.0999 H 2.4436361 1 0.5303892 1 -1.0540364 1 0.0711 F -1.3486851 1 0.9203513 1 -3.3378688 1 -0.3024 F -2.4845328 1 2.1616455 1 -1.3996091 1 -0.3166 F -0.3325221 1 2.9373050 1 -2.0328492 1 -0.3208 H -0.9993317 1 -1.1398030 1 1.4600093 1 0.0609 H 2.4820956 1 -2.1127432 1 -1.3713384 1 0.0398 H 0.9833196 1 -3.0466458 1 -1.2092835 1 0.0664 H 1.1847705 1 -1.9301763 1 -2.5685171 1 0.0501 H -3.3337756 1 -2.1523382 1 1.3741596 1 0.0311 H -3.2343234 1 -0.5236941 1 0.6870268 1 0.0617 H -3.3408553 1 -1.9266527 1 -0.3834774 1 0.0385 H -0.4272028 1 -3.3465738 1 1.5628591 1 0.0337 H -1.8347187 1 -3.8125022 1 0.6100127 1 0.0468 H -0.3133113 1 -3.4446798 1 -0.1964982 1 0.0428 H -1.7023765 1 2.2358158 1 1.6728392 1 0.0868 H -1.6752960 1 3.8533049 1 0.8086123 1 0.0868 H 0.7597063 1 3.6696240 1 0.4355024 1 0.1071 H 0.4356024 1 0.8571888 1 1.7316404 1 0.1123 H 2.9480428 1 1.0487505 1 1.1753313 1 0.0257 H 2.6222517 1 1.8343890 1 2.7291445 1 0.0478 H 2.8198727 1 2.8180645 1 1.2678563 1 0.0454 **********************DELETE BELOW THIS LINE********************************** SUMMARY OF PM3 CALCULATION MOPAC 93.00 C11 H20 O2 F3 Si Sun Nov 3 04:04:53 1996 PM3 SADDLE XYZ BAR=0.05 T=270000 src1 reactant and product PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -378.610785 KCAL = -1584.10752 KJ ELECTRONIC ENERGY = -22771.623565 EV STATE: DOUBLET A CORE-CORE REPULSION = 19172.160104 EV GRADIENT NORM = 20.134171 DIPOLE = 6.14787 DEBYE SYMMETRY: C1 NO. OF FILLED LEVELS = 50 AND NO. OF OPEN LEVELS = 1 IONIZATION POTENTIAL = 8.117622 EV HOMO (SOMO) LUMO (EV) = -10.308 ( -4.247) -0.428 MOLECULAR WEIGHT = 269.359 SCF CALCULATIONS = 1 COMPUTATION TIME = 2 DAYS 4 HOURS 1 MINUTES AND 52.828 SECONDS FINAL GEOMETRY OBTAINED CHARGE ****DELETE ABOVE THIS LINE SECOND SET OF COORDINATES APPEARS BELOW*************** PM3 SADDLE XYZ BAR=0.05 T=270000 src1 reactant and product C -0.7843741 1 -0.9419607 1 -0.6964492 1 0.1665 C 0.7840198 1 -0.9483703 1 -0.6637891 1 -0.2184 C 1.3665915 1 0.3372513 1 -1.1986999 1 0.3438 O 0.7118638 1 1.1786780 1 -1.7985894 1 -0.2503 Si -1.0961394 1 1.5395727 1 -1.8934108 1 1.1407 O -1.2588227 1 0.3611344 1 -0.6685974 1 -0.5038 C -1.1155834 1 2.9966755 1 1.1637547 1 -0.1054 C 0.2174328 1 2.8787646 1 0.9645843 1 -0.1130 C 0.9518610 1 1.7787266 1 1.4469190 1 -0.2204 C 2.4011653 1 1.8781176 1 1.6487741 1 -0.0614 C -1.3796203 1 -1.6673347 1 0.5504178 1 -0.0897 C 1.3932708 1 -2.0642353 1 -1.4979246 1 -0.1118 C -2.8991147 1 -1.5615572 1 0.5562851 1 -0.1051 C -0.9688588 1 -3.1347059 1 0.6340456 1 -0.1278 H -1.1296213 1 -1.4546848 1 -1.6279000 1 0.0406 H 1.1230453 1 -1.0476646 1 0.3996864 1 0.0999 H 2.4436630 1 0.5304331 1 -1.0541334 1 0.0713 F -1.3486679 1 0.9204057 1 -3.3378142 1 -0.3024 F -2.4832912 1 2.1616930 1 -1.3984552 1 -0.3165 F -0.3325473 1 2.9372174 1 -2.0329916 1 -0.3209 H -0.9989564 1 -1.1398111 1 1.4599918 1 0.0610 H 2.4820836 1 -2.1127421 1 -1.3712608 1 0.0398 H 0.9831777 1 -3.0466800 1 -1.2091524 1 0.0664 H 1.1848269 1 -1.9302967 1 -2.5685185 1 0.0501 H -3.3337661 1 -2.1535744 1 1.3742053 1 0.0311 H -3.2344723 1 -0.5237130 1 0.6870402 1 0.0618 H -3.3409530 1 -1.9266525 1 -0.3835166 1 0.0384 H -0.4272448 1 -3.3465392 1 1.5628225 1 0.0336 H -1.8347157 1 -3.8125040 1 0.6100408 1 0.0468 H -0.3132654 1 -3.4447065 1 -0.1965406 1 0.0428 H -1.7024959 1 2.2357882 1 1.6727227 1 0.0868 H -1.6752313 1 3.8532838 1 0.8087103 1 0.0868 H 0.7596442 1 3.6695335 1 0.4342503 1 0.1071 H 0.4357762 1 0.8559482 1 1.7304866 1 0.1124 H 2.9481430 1 1.0487376 1 1.1753322 1 0.0257 H 2.6209980 1 1.8343603 1 2.7292354 1 0.0478 H 2.8197337 1 2.8180503 1 1.2679222 1 0.0454 ****************************DELETE BELOW THIS LINE******************************