From Jeffrey.Gosper@brunel.ac.uk Wed Jul 31 09:17:34 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id JAA02595; Wed, 31 Jul 1996 09:02:09 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Wed, 31 Jul 1996 13:59:59 +0100 Date: Wed, 31 Jul 1996 13:59:53 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re: CCL:M:Help!: IRC by mopac To: "Park, Tae-Yun" cc: Computational Chemistry List Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII > I'm searching the structure of the transition state with > mopac for the reaction type, > > olefin + carbenium ion ---> (TS?) ---> carbenium ion (1) > > Actually I'm dealing with more than 100 reactions which have > the reaction type written in (1). Therefore, I tried with > other reaction, which contains more stable species, i.e., > > H > | H > H H H-C-H HCH H H H > H | H \ / H | | | | > HC-C-CH + C=C ---->(TS?)----> HC-C--C-C-C-H > H + H / \ H | | + | > H H H H H > secondary > propyl propene secondary 2-M > carbenium pentyle carbenium > > My problem is in the last step. When I do the IRC calculation > and try to look at the result structure with "molden" software, > it gives exactly same as the structure of TS I input. > > I wonder if (i) my TS is not correct, or (ii) the IRC calculation > doesn't give the molecular structure result from the calculation > so that molden only edit the structure I input. In the latter > case, however, I don't know how to edit the molecluar structure > generated by IRC calculation. > > Could anyone PLEASE help me how to confirm my TS structure by IRC? > I have tried the calculation using MOPAC93 and it works perfectly. I used my program Re_View to visualize both the negative frequency vibration of the T.S. and the final reaction profile (which was automatically generated from the MOPAC outputs using another of my programs IRC_CONV). Here is a cut down version of the final reaction. Its in XYZ format so use Re_View to view and analyze it. 19 FINAL HEAT OF FORMATION = 205.8497 kcal/mol C -0.11368 0.13893 0.23246 -0.0914 C 1.31951 0.27860 0.55523 0.4318 C 2.16708 1.45389 0.27580 -0.0906 C 2.05634 -1.24415 -2.85502 -0.1026 C 3.31062 -1.56288 -2.50342 -0.1174 C 4.54592 -0.75631 -2.75785 0.0535 H -0.32582 -0.87269 -0.18628 0.1098 H -0.50162 0.90644 -0.46723 0.0865 H -0.69830 0.21046 1.18587 0.1228 H 1.79476 -0.56579 1.07976 0.1117 H 1.21336 -1.90973 -2.67064 0.0392 H 1.78018 -0.33270 -3.38328 0.0466 H 3.49996 -2.51889 -2.00074 0.0590 H 5.14123 -1.21767 -3.57304 0.0315 H 5.18257 -0.72220 -1.84869 -0.0046 H 4.32449 0.29029 -3.05062 -0.0048 H 3.20995 1.15170 0.03046 0.1024 H 2.22609 2.06796 1.21258 0.1257 H 1.77947 2.10888 -0.53157 0.0906 19 FINAL HEAT OF FORMATION = 205.8606 kcal/mol C -0.11312 0.13832 0.23139 -0.0915 C 1.32039 0.27732 0.55311 0.4318 C 2.16791 1.45282 0.27432 -0.0906 C 2.05546 -1.24274 -2.85260 -0.1028 C 3.30987 -1.56191 -2.50187 -0.1173 C 4.54527 -0.75572 -2.75708 0.0534 H -0.32661 -0.87372 -0.18555 0.1097 H -0.50080 0.90516 -0.46921 0.0866 H -0.69698 0.21209 1.18511 0.1228 H 1.79587 -0.56769 1.07643 0.1118 H 1.21241 -1.90811 -2.66782 0.0393 H 1.77925 -0.33115 -3.38062 0.0466 H 3.49924 -2.51805 -1.99944 0.0591 H 5.13957 -1.21694 -3.57309 0.0316 H 5.18282 -0.72234 -1.84854 -0.0045 H 4.32398 0.29112 -3.04914 -0.0048 H 3.21109 1.15104 0.02991 0.1023 H 2.22578 2.06701 1.21110 0.1257 H 1.78072 2.10764 -0.53340 0.0907 19 FINAL HEAT OF FORMATION = 205.9797 kcal/mol C -0.10741 0.13214 0.22053 -0.0914 C 1.32928 0.26425 0.53135 0.4320 C 2.17616 1.44195 0.25940 -0.0906 C 2.04656 -1.22818 -2.82761 -0.1051 C 3.30234 -1.55213 -2.48615 -0.1160 C 4.53875 -0.74998 -2.74939 0.0529 H -0.33457 -0.88389 -0.17797 0.1084 H -0.49265 0.89203 -0.48919 0.0872 H -0.68302 0.22860 1.17679 0.1232 H 1.80723 -0.58706 1.04181 0.1120 H 1.20293 -1.89134 -2.63888 0.0393 H 1.76981 -0.31485 -3.35339 0.0468 H 3.49190 -2.50956 -1.98633 0.0594 H 5.12282 -1.20992 -3.57362 0.0320 H 5.18486 -0.72385 -1.84793 -0.0037 H 4.31907 0.29925 -3.03435 -0.0048 H 3.22273 1.14445 0.02420 0.1014 H 2.22257 2.05730 1.19630 0.1258 H 1.79314 2.09537 -0.55190 0.0913 19 FINAL HEAT OF FORMATION = 206.1158 kcal/mol C -0.10162 0.12576 0.20942 -0.0916 C 1.33826 0.25092 0.50881 0.4321 C 2.18438 1.43105 0.24436 -0.0901 C 2.03763 -1.21295 -2.80166 -0.1075 C 3.29477 -1.54222 -2.47018 -0.1145 C 4.53213 -0.74442 -2.74201 0.0524 H -0.34248 -0.89378 -0.17027 0.1073 H -0.48474 0.87835 -0.50912 0.0878 H -0.66897 0.24517 1.16889 0.1237 H 1.81888 -0.60700 1.00551 0.1122 H 1.19306 -1.87410 -2.60877 0.0393 H 1.76064 -0.29853 -3.32440 0.0470 H 3.48448 -2.50124 -1.97325 0.0597 H 5.10568 -1.20340 -3.57402 0.0324 H 5.18805 -0.72528 -1.84606 -0.0031 H 4.31439 0.30706 -3.02022 -0.0046 H 3.23378 1.13817 0.01834 0.1003 H 2.21926 2.04697 1.18137 0.1255 H 1.80557 2.08327 -0.56999 0.0917 19 FINAL HEAT OF FORMATION = 206.2775 kcal/mol C -0.09565 0.11905 0.19801 -0.0912 C 1.34747 0.23711 0.48510 0.4324 C 2.19269 1.41993 0.22896 -0.0904 C 2.02854 -1.19689 -2.77413 -0.1103 C 3.28705 -1.53206 -2.45367 -0.1128 C 4.52544 -0.73897 -2.73465 0.0518 H -0.35037 -0.90380 -0.16255 0.1057 H -0.47714 0.86422 -0.52948 0.0884 H -0.65383 0.26167 1.15995 0.1239 H 1.83092 -0.62771 0.96689 0.1123 H 1.18314 -1.85572 -2.57698 0.0394 H 1.75123 -0.28074 -3.29369 0.0472 H 3.47682 -2.49280 -1.96012 0.0601 H 5.08805 -1.19748 -3.57438 0.0330 H 5.19047 -0.72671 -1.84564 -0.0023 H 4.30995 0.31449 -3.00653 -0.0044 H 3.24494 1.13188 0.01199 0.0994 H 2.21590 2.03590 1.16622 0.1255 H 1.81812 2.07131 -0.58804 0.0925 19 FINAL HEAT OF FORMATION = 206.4661 kcal/mol C -0.08962 0.11210 0.18636 -0.0911 C 1.35673 0.22309 0.46062 0.4325 C 2.20093 1.40877 0.21342 -0.0903 C 2.01943 -1.18012 -2.74543 -0.1134 C 3.27928 -1.52177 -2.43692 -0.1107 C 4.51871 -0.73373 -2.72748 0.0510 H -0.35790 -0.91343 -0.15513 0.1042 H -0.46990 0.84970 -0.54956 0.0891 H -0.63820 0.27757 1.15052 0.1242 H 1.84315 -0.64883 0.92669 0.1125 H 1.17300 -1.83674 -2.54394 0.0395 H 1.74198 -0.26239 -3.26118 0.0474 H 3.46907 -2.48464 -1.94713 0.0605 H 5.07052 -1.19258 -3.57517 0.0335 H 5.19263 -0.72805 -1.84580 -0.0014 H 4.30575 0.32159 -2.99368 -0.0042 H 3.25597 1.12562 0.00510 0.0983 H 2.21270 2.02430 1.15130 0.1253 H 1.83048 2.05978 -0.60570 0.0931 19 FINAL HEAT OF FORMATION = 206.6838 kcal/mol C -0.08354 0.10490 0.17449 -0.0909 C 1.36600 0.20891 0.43542 0.4326 C 2.20912 1.39759 0.19781 -0.0903 C 2.01035 -1.16273 -2.71547 -0.1167 C 3.27149 -1.51142 -2.41993 -0.1083 C 4.51196 -0.72881 -2.72073 0.0503 H -0.36494 -0.92276 -0.14838 0.1027 H -0.46323 0.83517 -0.56943 0.0899 H -0.62199 0.29239 1.14031 0.1242 H 1.85521 -0.66977 0.88499 0.1126 H 1.16317 -1.81682 -2.50980 0.0396 H 1.73263 -0.24240 -3.22742 0.0476 H 3.46114 -2.47643 -1.93454 0.0609 H 5.05200 -1.18791 -3.57474 0.0341 H 5.19517 -0.72928 -1.84576 -0.0006 H 4.30175 0.32838 -2.98190 -0.0039 H 3.26668 1.11940 -0.00242 0.0974 H 2.20985 2.01189 1.13638 0.1251 H 1.84253 2.04896 -0.62305 0.0938 19 FINAL HEAT OF FORMATION = 206.9437 kcal/mol C -0.07724 0.09724 0.16205 -0.0906 C 1.37548 0.19427 0.40888 0.4326 C 2.21742 1.38612 0.18172 -0.0900 C 2.00109 -1.14418 -2.68348 -0.1206 C 3.26349 -1.50076 -2.40232 -0.1055 C 4.50497 -0.72403 -2.71407 0.0495 H -0.37145 -0.93196 -0.14246 0.1012 H -0.45693 0.82025 -0.58924 0.0907 H -0.60505 0.30613 1.12939 0.1241 H 1.86762 -0.69142 0.84115 0.1127 H 1.15318 -1.79568 -2.47366 0.0398 H 1.72335 -0.22135 -3.19081 0.0479 H 3.45288 -2.46830 -1.92200 0.0615 H 5.03327 -1.18445 -3.57490 0.0347 H 5.19741 -0.73037 -1.84639 0.0003 H 4.29785 0.33482 -2.97092 -0.0035 H 3.27754 1.11296 -0.01090 0.0962 H 2.20738 1.99849 1.12149 0.1247 H 1.85453 2.03859 -0.64032 0.0944 19 FINAL HEAT OF FORMATION = 207.2516 kcal/mol C -0.07079 0.08920 0.14908 -0.0904 C 1.38507 0.17935 0.38126 0.4324 C 2.22576 1.37450 0.16529 -0.0897 C 1.99184 -1.12461 -2.64967 -0.1248 C 3.25537 -1.48989 -2.38429 -0.1020 C 4.49782 -0.71948 -2.70770 0.0485 H -0.37728 -0.94105 -0.13793 0.0998 H -0.45114 0.80535 -0.60867 0.0915 H -0.58758 0.31818 1.11788 0.1239 H 1.88000 -0.71313 0.79576 0.1128 H 1.14292 -1.77377 -2.43587 0.0400 H 1.71419 -0.19884 -3.15186 0.0482 H 3.44436 -2.46044 -1.90971 0.0621 H 5.01398 -1.18189 -3.57483 0.0354 H 5.19948 -0.73128 -1.84751 0.0014 H 4.29407 0.34082 -2.96105 -0.0030 H 3.28812 1.10644 -0.02039 0.0951 H 2.20546 1.98406 1.10670 0.1240 H 1.86635 2.02876 -0.65707 0.0949 19 FINAL HEAT OF FORMATION = 207.6176 kcal/mol C -0.06421 0.08075 0.13560 -0.0898 C 1.39473 0.16417 0.35258 0.4320 C 2.23409 1.36279 0.14858 -0.0893 C 1.98256 -1.10401 -2.61396 -0.1300 C 3.24716 -1.47885 -2.36587 -0.0975 C 4.49052 -0.71522 -2.70169 0.0473 H -0.38231 -0.94982 -0.13500 0.0981 H -0.44591 0.79059 -0.62737 0.0922 H -0.56956 0.32816 1.10586 0.1234 H 1.89233 -0.73482 0.74913 0.1127 H 1.13327 -1.75054 -2.39676 0.0404 H 1.70544 -0.17566 -3.11006 0.0486 H 3.43558 -2.45297 -1.89781 0.0628 H 4.99395 -1.18017 -3.57416 0.0362 H 5.20131 -0.73199 -1.84921 0.0026 H 4.29039 0.34622 -2.95243 -0.0023 H 3.29838 1.09989 -0.03085 0.0938 H 2.20410 1.96839 1.09199 0.1234 H 1.87805 2.01938 -0.67287 0.0953 19 FINAL HEAT OF FORMATION = 208.0457 kcal/mol C -0.05750 0.07197 0.12165 -0.0893 C 1.40444 0.14879 0.32286 0.4312 C 2.24238 1.35099 0.13172 -0.0891 C 1.97353 -1.08247 -2.57636 -0.1353 C 3.23891 -1.46774 -2.34716 -0.0924 C 4.48301 -0.71126 -2.69604 0.0458 H -0.38672 -0.95880 -0.13405 0.0966 H -0.44151 0.77662 -0.64554 0.0928 H -0.55098 0.33581 1.09363 0.1228 H 1.90450 -0.75634 0.70185 0.1126 H 1.12297 -1.72726 -2.35625 0.0410 H 1.69679 -0.15009 -3.06645 0.0492 H 3.42643 -2.44550 -1.88666 0.0635 H 4.97397 -1.18006 -3.57422 0.0371 H 5.20300 -0.73247 -1.85133 0.0039 H 4.28671 0.35109 -2.94524 -0.0015 H 3.30865 1.09331 -0.04225 0.0926 H 2.20321 1.95171 1.07801 0.1226 H 1.88909 2.01141 -0.68864 0.0958 19 FINAL HEAT OF FORMATION = 208.5647 kcal/mol C -0.05055 0.06264 0.10687 -0.0884 C 1.41446 0.13280 0.29127 0.4297 C 2.25073 1.33893 0.11434 -0.0883 C 1.96444 -1.05942 -2.53586 -0.1415 C 3.23045 -1.45631 -2.32775 -0.0858 C 4.47516 -0.70762 -2.69071 0.0442 H -0.39053 -0.96758 -0.13507 0.0950 H -0.43775 0.76296 -0.66299 0.0932 H -0.53128 0.34111 1.08109 0.1218 H 1.91669 -0.77798 0.65301 0.1123 H 1.11297 -1.70264 -2.31393 0.0418 H 1.68856 -0.12296 -3.01914 0.0498 H 3.41675 -2.43839 -1.87595 0.0645 H 4.95293 -1.18110 -3.57390 0.0381 H 5.20440 -0.73277 -1.85421 0.0055 H 4.28289 0.35572 -2.93950 -0.0004 H 3.31890 1.08682 -0.05472 0.0911 H 2.20256 1.93317 1.06408 0.1216 H 1.90012 2.00403 -0.70362 0.0959 19 FINAL HEAT OF FORMATION = 209.174 kcal/mol C -0.04353 0.05308 0.09166 -0.0871 C 1.42456 0.11652 0.25834 0.4272 C 2.25888 1.32697 0.09691 -0.0871 C 1.95560 -1.03539 -2.49329 -0.1488 C 3.22200 -1.44490 -2.30819 -0.0772 C 4.46713 -0.70435 -2.68586 0.0422 H -0.39396 -0.97620 -0.13812 0.0931 H -0.43488 0.75032 -0.67925 0.0933 H -0.51061 0.34390 1.06879 0.1204 H 1.92862 -0.79924 0.60433 0.1118 H 1.10340 -1.67768 -2.27112 0.0430 H 1.68107 -0.09499 -2.96934 0.0508 H 3.40667 -2.43171 -1.86622 0.0656 H 4.93149 -1.18343 -3.57346 0.0394 H 5.20550 -0.73289 -1.85771 0.0073 H 4.27903 0.35947 -2.93532 0.0009 H 3.32869 1.08087 -0.06767 0.0893 H 2.20183 1.91321 1.05095 0.1201 H 1.91076 1.99767 -0.71742 0.0957 19 FINAL HEAT OF FORMATION = 209.8834 kcal/mol C -0.03645 0.04340 0.07608 -0.0855 C 1.43485 0.09981 0.22379 0.4233 C 2.26669 1.31514 0.07957 -0.0854 C 1.94705 -1.01044 -2.44850 -0.1566 C 3.21362 -1.43349 -2.28856 -0.0664 C 4.45891 -0.70149 -2.68155 0.0396 H -0.39719 -0.98420 -0.14290 0.0912 H -0.43287 0.73867 -0.69392 0.0930 H -0.48853 0.34435 1.05693 0.1186 H 1.94014 -0.81982 0.55636 0.1110 H 1.09431 -1.65275 -2.22830 0.0447 H 1.67425 -0.06574 -2.91763 0.0521 H 3.39619 -2.42574 -1.85750 0.0669 H 4.90962 -1.18697 -3.57273 0.0409 H 5.20643 -0.73287 -1.86165 0.0095 H 4.27507 0.36259 -2.93276 0.0026 H 3.33854 1.07564 -0.08081 0.0872 H 2.20048 1.89159 1.03874 0.1182 H 1.92086 1.99272 -0.73026 0.0951 19 FINAL HEAT OF FORMATION = 210.6942 kcal/mol C -0.02932 0.03378 0.06031 -0.0832 C 1.44539 0.08255 0.18728 0.4174 C 2.27401 1.30358 0.06247 -0.0832 C 1.93880 -0.98463 -2.40148 -0.1652 C 3.20538 -1.42220 -2.26907 -0.0527 C 4.45059 -0.69904 -2.67774 0.0364 H -0.40071 -0.99167 -0.14904 0.0888 H -0.43192 0.72848 -0.70700 0.0921 H -0.46462 0.34286 1.04595 0.1161 H 1.95129 -0.83980 0.51015 0.1098 H 1.08573 -1.62839 -2.18616 0.0471 H 1.66828 -0.03607 -2.86442 0.0539 H 3.38525 -2.42027 -1.85014 0.0684 H 4.88764 -1.19179 -3.57192 0.0427 H 5.20698 -0.73283 -1.86615 0.0122 H 4.27106 0.36499 -2.93175 0.0048 H 3.34785 1.07168 -0.09352 0.0847 H 2.19788 1.86815 1.02766 0.1159 H 1.93053 1.98905 -0.74160 0.0939 19 FINAL HEAT OF FORMATION = 211.5998 kcal/mol C -0.02211 0.02440 0.04449 -0.0797 C 1.45638 0.06438 0.14795 0.4085 C 2.28069 1.29232 0.04570 -0.0800 C 1.93074 -0.95787 -2.35168 -0.1752 C 3.19730 -1.41097 -2.24979 -0.0343 C 4.44218 -0.69697 -2.67439 0.0321 H -0.40491 -0.99829 -0.15601 0.0859 H -0.43207 0.71978 -0.71816 0.0902 H -0.43805 0.33982 1.03604 0.1129 H 1.96201 -0.85909 0.46670 0.1079 H 1.07777 -1.60499 -2.14524 0.0506 H 1.66305 -0.00640 -2.81025 0.0566 H 3.37381 -2.41548 -1.84423 0.0701 H 4.86565 -1.19776 -3.57087 0.0452 H 5.20714 -0.73292 -1.87103 0.0157 H 4.26709 0.36668 -2.93211 0.0076 H 3.35683 1.06932 -0.10527 0.0813 H 2.19323 1.84247 1.01784 0.1128 H 1.93971 1.98689 -0.75142 0.0919 19 FINAL HEAT OF FORMATION = 212.5697 kcal/mol C -0.01474 0.01536 0.02869 -0.0748 C 1.46819 0.04467 0.10423 0.3945 C 2.28656 1.28135 0.02929 -0.0754 C 1.92261 -0.92978 -2.29785 -0.1867 C 3.18939 -1.39976 -2.23073 -0.0086 C 4.43372 -0.69529 -2.67147 0.0263 H -0.41017 -1.00370 -0.16329 0.0820 H -0.43339 0.71270 -0.72701 0.0871 H -0.40776 0.33550 1.02754 0.1084 H 1.97217 -0.87753 0.42733 0.1048 H 1.07033 -1.58310 -2.10606 0.0555 H 1.65823 0.02346 -2.75603 0.0604 H 3.36162 -2.41110 -1.84013 0.0724 H 4.84383 -1.20492 -3.56956 0.0484 H 5.20700 -0.73335 -1.87595 0.0203 H 4.26324 0.36796 -2.93377 0.0115 H 3.36527 1.06900 -0.11547 0.0766 H 2.18568 1.81387 1.00933 0.1086 H 1.94854 1.98629 -0.75947 0.0886 19 FINAL HEAT OF FORMATION = 213.4577 kcal/mol C -0.00736 0.00720 0.01365 -0.0676 C 1.48085 0.02338 0.05552 0.3725 C 2.29125 1.27103 0.01385 -0.0686 C 1.91426 -0.90075 -2.24021 -0.2001 C 3.18195 -1.38890 -2.21259 0.0286 C 4.42555 -0.69405 -2.66897 0.0179 H -0.41667 -1.00760 -0.17068 0.0764 H -0.43570 0.70773 -0.73221 0.0820 H -0.37378 0.32962 1.02079 0.1021 H 1.98124 -0.89416 0.39541 0.0999 H 1.06389 -1.56376 -2.07099 0.0625 H 1.65386 0.05156 -2.70475 0.0661 H 3.34892 -2.40747 -1.83832 0.0752 H 4.82328 -1.21288 -3.56772 0.0531 H 5.20631 -0.73434 -1.88054 0.0268 H 4.25978 0.36905 -2.93652 0.0170 H 3.37276 1.07095 -0.12335 0.0700 H 2.17492 1.78278 1.00251 0.1028 H 1.95679 1.98716 -0.76497 0.0834 19 FINAL HEAT OF FORMATION = 213.919 kcal/mol C 0.0000 0.0000 0.000 -0.0585 C 1.4947 0.0000 0.000 0.3438 C 2.2943 1.2616 0.000 -0.0604 C 1.9052 -0.8704 -2.177 -0.2127 C 3.1752 -1.3787 -2.196 0.0740 C 4.4179 -0.6932 -2.666 0.0077 H -0.4243 -1.0086 -0.179 0.0698 H -0.4388 0.7078 -0.733 0.0753 H -0.3361 0.3208 1.016 0.0949 H 1.9886 -0.9070 0.375 0.0930 H 1.0586 -1.5482 -2.041 0.0704 H 1.6495 0.0753 -2.659 0.0729 H 3.3365 -2.4049 -1.838 0.0784 H 4.8062 -1.2212 -3.565 0.0586 H 5.2045 -0.7363 -1.884 0.0346 H 4.2573 0.3684 -2.939 0.0234 H 3.3791 1.0750 -0.128 0.0618 H 2.1614 1.7495 0.996 0.0963 H 1.9637 1.9904 -0.768 0.0768 19 FINAL HEAT OF FORMATION = 213.9187 kcal/mol C 0.00084 -0.00072 -0.00149 -0.0545 C 1.49628 -0.00272 -0.00650 0.3300 C 2.29465 1.26057 -0.00148 -0.0565 C 1.90412 -0.86695 -2.17023 -0.2172 C 3.17451 -1.37755 -2.19434 0.0947 C 4.41707 -0.69306 -2.66675 0.0030 H -0.42514 -1.00886 -0.17971 0.0667 H -0.43915 0.70707 -0.73357 0.0724 H -0.33200 0.32067 1.01622 0.0916 H 1.98921 -0.90826 0.37300 0.0897 H 1.05802 -1.54662 -2.03886 0.0738 H 1.64915 0.07768 -2.65519 0.0757 H 3.33491 -2.40470 -1.83873 0.0798 H 4.80406 -1.22205 -3.56496 0.0611 H 5.20427 -0.73657 -1.88453 0.0382 H 4.25701 0.36853 -2.93962 0.0264 H 3.37967 1.07544 -0.12896 0.0581 H 2.15966 1.74580 0.99647 0.0933 H 1.96452 1.99069 -0.76890 0.0738 19 FINAL HEAT OF FORMATION = 212.791 kcal/mol C 0.00925 -0.00725 -0.01501 -0.0391 C 1.51308 -0.03166 -0.07746 0.2757 C 2.29729 1.24994 -0.01478 -0.0423 C 1.89202 -0.83110 -2.09438 -0.2280 C 3.16846 -1.36618 -2.17544 0.1719 C 4.40865 -0.69214 -2.66535 -0.0147 H -0.43237 -1.01136 -0.17433 0.0551 H -0.44308 0.69750 -0.74151 0.0614 H -0.28994 0.32446 1.00749 0.0799 H 1.99316 -0.91715 0.36301 0.0764 H 1.05390 -1.53339 -2.01815 0.0846 H 1.64571 0.09861 -2.61682 0.0851 H 3.31935 -2.40268 -1.84079 0.0848 H 4.78370 -1.23083 -3.56387 0.0707 H 5.20337 -0.74034 -1.88994 0.0519 H 4.25454 0.36891 -2.94277 0.0373 H 3.38571 1.07966 -0.13054 0.0440 H 2.14192 1.70744 0.99099 0.0828 H 1.97292 1.99362 -0.77055 0.0625 19 FINAL HEAT OF FORMATION = 207.0955 kcal/mol C 0.01945 -0.01307 -0.02768 -0.0148 C 1.53358 -0.06714 -0.16855 0.1814 C 2.29773 1.23843 -0.02738 -0.0199 C 1.87549 -0.78773 -1.99981 -0.2239 C 3.16406 -1.35469 -2.15594 0.2897 C 4.39954 -0.69170 -2.66456 -0.0430 H -0.43940 -1.01152 -0.17126 0.0376 H -0.44698 0.69273 -0.74327 0.0444 H -0.24107 0.32366 1.00043 0.0627 H 1.99251 -0.91620 0.36493 0.0547 H 1.05414 -1.52236 -2.00843 0.0945 H 1.64344 0.11216 -2.58784 0.0940 H 3.30119 -2.40302 -1.84920 0.0924 H 4.76755 -1.24016 -3.56162 0.0858 H 5.20073 -0.74596 -1.89357 0.0748 H 4.25275 0.36929 -2.94585 0.0544 H 3.38994 1.08444 -0.13011 0.0220 H 2.12089 1.66402 0.98552 0.0675 H 1.98020 1.99772 -0.76948 0.0455 19 FINAL HEAT OF FORMATION = 196.411 kcal/mol C 0.03167 -0.01815 -0.03950 0.0096 C 1.55383 -0.10189 -0.26170 0.0739 C 2.29627 1.22557 -0.03929 0.0023 C 1.85717 -0.74368 -1.90383 -0.1813 C 3.16188 -1.34334 -2.13544 0.3892 C 4.38959 -0.69173 -2.66447 -0.0697 H -0.44384 -1.01094 -0.16756 0.0218 H -0.44987 0.69023 -0.74202 0.0292 H -0.19002 0.32171 0.99374 0.0474 H 1.98810 -0.90700 0.36594 0.0352 H 1.06081 -1.51036 -2.00680 0.0936 H 1.64439 0.11734 -2.56680 0.0935 H 3.27969 -2.40500 -1.86474 0.0997 H 4.75530 -1.24879 -3.55878 0.1002 H 5.19665 -0.75217 -1.89586 0.0990 H 4.25119 0.36991 -2.94823 0.0708 H 3.39237 1.08752 -0.12854 0.0012 H 2.09882 1.61880 0.97986 0.0541 H 1.98554 2.00164 -0.76633 0.0304 19 FINAL HEAT OF FORMATION = 189.1178 kcal/mol C 0.04786 -0.02424 -0.05397 0.0247 C 1.57054 -0.12792 -0.33331 -0.0033 C 2.29453 1.20931 -0.05387 0.0149 C 1.84296 -0.70641 -1.82982 -0.1271 C 3.15845 -1.32922 -2.10915 0.4288 C 4.37648 -0.69166 -2.66350 -0.0835 H -0.44336 -1.01147 -0.16496 0.0146 H -0.44957 0.68839 -0.74070 0.0223 H -0.13282 0.31773 0.98521 0.0389 H 1.98596 -0.90088 0.35626 0.0284 H 1.06891 -1.49342 -2.00278 0.0874 H 1.64814 0.12516 -2.54497 0.0884 H 3.25266 -2.40296 -1.87795 0.1036 H 4.73683 -1.25890 -3.55447 0.1078 H 5.19101 -0.75643 -1.89947 0.1127 H 4.24726 0.37036 -2.95088 0.0798 H 3.39407 1.08712 -0.12855 -0.0091 H 2.07627 1.56771 0.97251 0.0467 H 1.98882 2.00377 -0.76276 0.0239 19 FINAL HEAT OF FORMATION = 187.9513 kcal/mol C 0.06289 -0.03394 -0.06817 0.0265 C 1.58069 -0.14003 -0.35273 -0.0219 C 2.30088 1.19438 -0.06778 0.0156 C 1.83554 -0.68479 -1.81871 -0.1154 C 3.15209 -1.31442 -2.07491 0.4331 C 4.35847 -0.68943 -2.65826 -0.0870 H -0.43311 -1.01936 -0.17466 0.0141 H -0.43915 0.68126 -0.74893 0.0221 H -0.10472 0.30746 0.97342 0.0369 H 1.99254 -0.90931 0.34593 0.0292 H 1.06411 -1.47039 -2.02006 0.0889 H 1.65439 0.14767 -2.53813 0.0874 H 3.24344 -2.38314 -1.82058 0.1049 H 4.69370 -1.27229 -3.55003 0.1107 H 5.19140 -0.75175 -1.91406 0.1142 H 4.23124 0.36978 -2.95694 0.0816 H 3.40120 1.07901 -0.14319 -0.0104 H 2.08065 1.53758 0.96342 0.0452 H 1.99165 1.99682 -0.76612 0.0242 19 FINAL HEAT OF FORMATION = 187.5991 kcal/mol C 0.06602 -0.04322 -0.07417 0.0270 C 1.58213 -0.14433 -0.35928 -0.0265 C 2.31222 1.18433 -0.07322 0.0154 C 1.83088 -0.67092 -1.83024 -0.1142 C 3.15186 -1.30311 -2.04216 0.4322 C 4.34575 -0.68943 -2.65926 -0.0879 H -0.42605 -1.03040 -0.18401 0.0140 H -0.43804 0.67206 -0.75340 0.0223 H -0.10324 0.29484 0.96815 0.0370 H 1.99346 -0.91845 0.33475 0.0288 H 1.05916 -1.45132 -2.05022 0.0930 H 1.66297 0.16612 -2.54620 0.0863 H 3.25911 -2.35060 -1.71683 0.1062 H 4.65047 -1.28675 -3.55344 0.1133 H 5.20090 -0.74479 -1.94147 0.1122 H 4.21281 0.36526 -2.97165 0.0817 H 3.41124 1.06382 -0.16038 -0.0112 H 2.10427 1.52261 0.96200 0.0455 H 2.00032 1.99243 -0.76384 0.0249 19 FINAL HEAT OF FORMATION = 187.4593 kcal/mol C 0.06154 -0.04574 -0.07957 0.0277 C 1.57751 -0.14582 -0.36196 -0.0295 C 2.31589 1.17673 -0.06888 0.0154 C 1.83330 -0.66242 -1.83389 -0.1131 C 3.15989 -1.29102 -2.01663 0.4315 C 4.34043 -0.69569 -2.67498 -0.0881 H -0.42929 -1.03304 -0.19436 0.0139 H -0.44177 0.67170 -0.75697 0.0225 H -0.10964 0.28818 0.96375 0.0369 H 1.98365 -0.92447 0.33064 0.0283 H 1.06730 -1.44562 -2.06523 0.0961 H 1.67034 0.17418 -2.55056 0.0854 H 3.28311 -2.31608 -1.63124 0.1066 H 4.61227 -1.31278 -3.56711 0.1150 H 5.21738 -0.74262 -1.98441 0.1105 H 4.20343 0.35302 -3.00556 0.0820 H 3.41376 1.05137 -0.16491 -0.0122 H 2.11698 1.50661 0.97073 0.0455 H 2.00359 1.99250 -0.75017 0.0255 19 FINAL HEAT OF FORMATION = 187.4407 kcal/mol C 0.06025 -0.04542 -0.08104 0.0278 C 1.57648 -0.14597 -0.36163 -0.0298 C 2.31562 1.17580 -0.06697 0.0155 C 1.83454 -0.66155 -1.83333 -0.1129 C 3.16201 -1.28915 -2.01310 0.4315 C 4.33986 -0.69727 -2.67927 -0.0881 H -0.43080 -1.03247 -0.19715 0.0138 H -0.44198 0.67268 -0.75854 0.0225 H -0.11204 0.28783 0.96231 0.0369 H 1.98115 -0.92519 0.33119 0.0283 H 1.06993 -1.44585 -2.06597 0.0966 H 1.67162 0.17468 -2.55034 0.0852 H 3.28808 -2.31052 -1.61895 0.1067 H 4.60611 -1.31811 -3.57058 0.1152 H 5.22052 -0.74237 -1.99343 0.1102 H 4.20196 0.35023 -3.01333 0.0820 H 3.41339 1.05004 -0.16385 -0.0123 H 2.11745 1.50422 0.97324 0.0455 H 2.00338 1.99272 -0.74690 0.0256 /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/