"Anthralin: the primary products of its redox reactions" by Malgorzata Czerwinska, Adam Sikora, Piotr Szajerski, Jacek Zielonka, Jan Adamus, Andrzej Marcinek* and Krzysztof Piech, Pawel Bednarek, Thomas Bally* SUPPORTING INFORMATION, PART 2 ******************************* Energies and geometries of all stationary points located and characterized in the course of the above study; "r" denotes: radical Note: All structures are optimized in vacuum, with energies in hartree. If no "low frequencies" are given, the stationary points are potential energy minima. ------------------------------------------------------ 1 - B3LYP/6-31G* Symmetry: c2V 0 1 6 0.000000 3.714369 0.177890 6 0.000000 3.704589 -1.209717 6 0.000000 2.500897 -1.922857 6 0.000000 1.286029 -1.244578 6 0.000000 1.267535 0.169598 6 0.000000 2.504178 0.883848 6 0.000000 0.000000 0.899104 6 0.000000 0.000000 -2.034516 6 0.000000 -1.286029 -1.244578 6 0.000000 -1.267535 0.169598 6 0.000000 -2.504178 0.883848 6 0.000000 -3.714369 0.177890 6 0.000000 -3.704589 -1.209717 6 0.000000 -2.500897 -1.922857 8 0.000000 2.565987 2.223337 8 0.000000 0.000000 2.165333 8 0.000000 -2.565987 2.223337 1 0.000000 1.630718 2.553560 1 0.000000 -1.630718 2.553560 1 0.000000 4.639401 0.744761 1 0.000000 4.647829 -1.749859 1 0.000000 2.511224 -3.009665 1 -0.871050 0.000000 -2.705687 1 0.871050 0.000000 -2.705687 1 0.000000 -2.511224 -3.009665 1 0.000000 -4.647829 -1.749859 1 0.000000 -4.639401 0.744761 Electronic energy= -765.219101 Sum of electronic and zero-point Energies= -765.010677 Sum of electronic and thermal Enthalpies= -764.997433 Sum of electronic and thermal Free Energies= -765.049762 ------------------------------------------------------ 1-enol - B3LYP/6-31G* Symmetry: CS 0 1 6 -2.520171 0.774393 0.000000 6 -1.226514 0.149162 0.000000 6 -1.196368 -1.297603 0.000000 6 -2.430534 -2.023346 0.000000 6 -3.632386 -1.372997 0.000000 6 -3.682072 0.048477 0.000000 6 0.032498 -1.955503 0.000000 6 1.251323 -1.262917 0.000000 6 1.247097 0.183673 0.000000 6 0.000000 0.850998 0.000000 6 2.492735 -1.961661 0.000000 6 3.677907 -1.270215 0.000000 6 3.696518 0.142056 0.000000 6 2.521750 0.867032 0.000000 8 2.634431 2.218314 0.000000 8 0.036234 2.221898 0.000000 8 -2.543606 2.159350 0.000000 1 1.739194 2.606214 0.000000 1 -4.641601 0.561838 0.000000 1 -4.563439 -1.932328 0.000000 1 -2.387068 -3.108836 0.000000 1 2.477124 -3.047801 0.000000 1 4.622262 -1.808462 0.000000 1 4.632784 0.690421 0.000000 1 -0.874031 2.579504 0.000000 1 -3.459948 2.475995 0.000000 1 0.047555 -3.042351 0.000000 Electronic energy= -765.188131 Sum of electronic and zero-point Energies= -764.980509 Sum of electronic and thermal Enthalpies= -764.966851 Sum of electronic and thermal Free Energies= -765.019033 ------------------------------------------------------ 1r+ - B3LYP/6-31G* Symmetry: C2V 1 2 6 0.000000 3.731251 0.161966 6 0.000000 3.718077 -1.224998 6 0.000000 2.505834 -1.921295 6 0.000000 1.275785 -1.223625 6 0.000000 1.264205 0.178591 6 0.000000 2.506986 0.883031 6 0.000000 0.000000 0.917920 6 0.000000 0.000000 -2.003746 6 0.000000 -1.275785 -1.223625 6 0.000000 -1.264205 0.178591 6 0.000000 -2.506986 0.883031 6 0.000000 -3.731251 0.161966 6 0.000000 -3.718077 -1.224998 6 0.000000 -2.505834 -1.921295 8 0.000000 2.587296 2.200104 8 0.000000 0.000000 2.174362 8 0.000000 -2.587296 2.200104 1 0.000000 1.664107 2.573831 1 0.000000 -1.664107 2.573831 1 0.000000 4.655151 0.730564 1 0.000000 4.655073 -1.772524 1 0.000000 2.502233 -3.007329 1 -0.866487 0.000000 -2.687359 1 0.866487 0.000000 -2.687359 1 0.000000 -2.502233 -3.007329 1 0.000000 -4.655073 -1.772524 1 0.000000 -4.655151 0.730564 Electronic energy= -764.937802 Sum of electronic and zero-point Energies= -764.731049 Sum of electronic and thermal Enthalpies= -764.717657 Sum of electronic and thermal Free Energies= -764.769539 RCCSD(T) -762.74815052 ------------------------------------------------------ 1'r+ - B3LYP/6-31G* Symmetry: C2V 1 2 6 2.496649 -1.894613 0.000000 6 1.284044 -1.238002 0.000000 6 1.254609 0.199650 0.000000 6 2.499247 0.928041 0.000000 6 3.707673 0.221191 0.000000 6 3.699731 -1.163352 0.000000 6 0.000000 0.856458 0.000000 6 -1.258648 0.135393 0.000000 6 -1.273644 -1.251906 0.000000 6 0.003663 -2.036058 0.000000 6 -2.521378 0.885801 0.000000 6 -3.762074 0.142313 0.000000 6 -3.742794 -1.239212 0.000000 6 -2.521597 -1.933072 0.000000 8 -2.525757 2.147054 0.000000 8 -0.037233 2.170185 0.000000 8 2.588966 2.256723 0.000000 1 -1.023567 2.470279 0.000000 1 1.706699 2.674553 0.000000 1 -4.683230 0.715595 0.000000 1 -4.673324 -1.798079 0.000000 1 -2.523774 -3.019591 0.000000 1 -0.003573 -2.710224 0.870299 1 -0.003573 -2.710224 -0.870299 1 2.527431 -2.979959 0.000000 1 4.644655 -1.698549 0.000000 1 4.631562 0.788709 0.000000 Electronic energy= -764.936509 Sum of electronic and zero-point Energies= -764.729755 Sum of electronic and thermal Enthalpies= -764.716318 Sum of electronic and thermal Free Energies= -764.769278 RCCSD(T) -762.75597857 ------------------------------------------------------ 1-enolr+ - B3LYP/6-31G* Symmetry: CS 1 2 6 -2.513458 0.790644 0.000000 6 -1.241766 0.152465 0.000000 6 -1.214551 -1.286198 0.000000 6 -2.428522 -2.011323 0.000000 6 -3.643566 -1.347225 0.000000 6 -3.690633 0.054626 0.000000 6 0.028916 -1.953077 0.000000 6 1.247551 -1.260514 0.000000 6 1.244771 0.184385 0.000000 6 0.000000 0.860445 0.000000 6 2.475618 -1.962160 0.000000 6 3.686162 -1.271120 0.000000 6 3.706946 0.118608 0.000000 6 2.507662 0.861613 0.000000 8 2.652227 2.183145 0.000000 8 0.042143 2.202710 0.000000 8 -2.522997 2.157536 0.000000 1 1.780412 2.626390 0.000000 1 -4.647820 0.569892 0.000000 1 -4.572198 -1.908652 0.000000 1 -2.395218 -3.096038 0.000000 1 2.462788 -3.047442 0.000000 1 4.622350 -1.820100 0.000000 1 4.638426 0.674472 0.000000 1 -0.863958 2.588629 0.000000 1 -3.425889 2.517766 0.000000 1 0.039346 -3.039074 0.000000 Electronic energy= -764.960992 Sum of electronic and zero-point Energies= -764.752405 Sum of electronic and thermal Energies= -764.739913 Sum of electronic and thermal Enthalpies= -764.738968 Sum of electronic and thermal Free Energies= -764.791299 ------------------------------------------------------ 2r - B3LYP/6-31G* Symmetry: C2V 0 2 6 0.000000 3.694576 0.126143 6 0.000000 3.669121 -1.268243 6 0.000000 2.464729 -1.963858 6 0.000000 1.238132 -1.260842 6 0.000000 1.249217 0.172575 6 0.000000 2.492204 0.856817 6 0.000000 0.000000 0.911139 6 0.000000 0.000000 -1.943806 6 0.000000 -1.238132 -1.260842 6 0.000000 -1.249217 0.172575 6 0.000000 -2.492204 0.856817 6 0.000000 -3.694576 0.126143 6 0.000000 -3.669121 -1.268243 6 0.000000 -2.464729 -1.963858 8 0.000000 2.571635 2.192267 8 0.000000 0.000000 2.188907 8 0.000000 -2.571635 2.192267 1 0.000000 1.634439 2.532025 1 0.000000 -1.634439 2.532025 1 0.000000 4.628529 0.678207 1 0.000000 4.607382 -1.816260 1 0.000000 2.453483 -3.049950 1 0.000000 0.000000 -3.030678 1 0.000000 -2.453483 -3.049950 1 0.000000 -4.607382 -1.816260 1 0.000000 -4.628529 0.678207 Electronic energy= -764.600733 Sum of electronic and zero-point Energies= -764.404749 Sum of electronic and thermal Enthalpies= -764.391979 Sum of electronic and thermal Free Energies= -764.442388 ------------------------------------------------------ 2- - B3LYP/6-31+G* Symmetry: C2V -1 1 6 0.000000 3.693948 0.146459 6 0.000000 3.668521 -1.268629 6 0.000000 2.481353 -1.968021 6 0.000000 1.226751 -1.278035 6 0.000000 1.237349 0.164541 6 0.000000 2.499213 0.853591 6 0.000000 0.000000 0.895804 6 0.000000 0.000000 -1.963174 6 0.000000 -1.226751 -1.278035 6 0.000000 -1.237349 0.164541 6 0.000000 -2.499213 0.853591 6 0.000000 -3.693948 0.146459 6 0.000000 -3.668521 -1.268629 6 0.000000 -2.481353 -1.968021 8 0.000000 2.538416 2.208114 8 0.000000 0.000000 2.207736 8 0.000000 -2.538416 2.208114 1 0.000000 1.574676 2.504061 1 0.000000 -1.574676 2.504061 1 0.000000 4.630750 0.696857 1 0.000000 4.613496 -1.811339 1 0.000000 2.477468 -3.056639 1 0.000000 0.000000 -3.052236 1 0.000000 -2.477468 -3.056639 1 0.000000 -4.613496 -1.811339 1 0.000000 -4.630750 0.696857 Electronic energy= -764.721227 Sum of electronic and zero-point Energies= -764.527283 Sum of electronic and thermal Enthalpies= -764.514525 Sum of electronic and thermal Free Energies= -764.564263 ------------------------------------------------------ 1r- - B3LYP/6-31+G* Symmetry: C2V -1 2 6 0.161484 -0.240947 3.680592 6 -1.240527 -0.262429 3.676030 6 -1.935295 -0.083701 2.472030 6 -1.246381 0.114212 1.274047 6 0.175648 0.110826 1.248585 6 0.868488 -0.060633 2.491172 6 0.901629 0.209809 0.000000 6 -1.990523 0.454557 0.000000 6 -1.246381 0.114212 -1.274047 6 0.175648 0.110826 -1.248585 6 0.868488 -0.060633 -2.491172 6 0.161484 -0.240947 -3.680592 6 -1.240527 -0.262429 -3.676030 6 -1.935295 -0.083701 -2.472030 8 2.226391 -0.054694 2.530359 8 2.225998 0.252062 0.000000 8 2.226391 -0.054694 -2.530359 1 2.516792 0.074703 1.571328 1 2.516792 0.074703 -1.571328 1 0.727118 -0.372569 4.600208 1 -1.784635 -0.413496 4.606508 1 -3.025119 -0.081812 2.466740 1 -2.983324 -0.016205 0.000000 1 -2.182858 1.547047 0.000000 1 -3.025119 -0.081812 -2.466740 1 -1.784635 -0.413496 -4.606508 1 0.727118 -0.372569 -4.600208 Electronic energy= -765.290343 Sum of electronic and zero-point Energies= -765.086257 Sum of electronic and thermal Enthalpies= -765.073034 Sum of electronic and thermal Free Energies= -765.125317 ------------------------------------------------------ MTHF (C5H10O) - B3LYP/6-31G* Symmetry:C1 0 1 6 -1.544574 0.661824 -0.079872 6 -1.358206 -0.844517 0.174575 8 0.021634 -1.138987 -0.070011 6 0.738156 0.060986 -0.400749 6 -0.126563 1.202872 0.148258 6 2.145716 -0.035239 0.168144 1 -1.985346 -1.462828 -0.480583 1 -1.595248 -1.110070 1.214809 1 0.797128 0.148661 -1.500020 1 0.069600 1.335411 1.220289 1 0.062887 2.157536 -0.353024 1 -2.295948 1.110808 0.577211 1 -1.856444 0.841483 -1.115593 1 2.656802 -0.922093 -0.220272 1 2.734659 0.848033 -0.105558 1 2.111671 -0.110592 1.260692 Electronic energy= -271.769615 Sum of electronic and zero-point Energies= -271.624144 Sum of electronic and thermal Enthalpies= -271.616946 Sum of electronic and thermal Free Energies= -271.654398 ------------------------------------------------------ MTHF (C5H11O+) - B3LYP/6-31G* Symmetry:C1 1 1 6 -1.528402 0.724136 -0.123458 6 -1.486701 -0.755631 0.229732 8 -0.030989 -1.132120 -0.014179 6 0.812193 0.133326 -0.404994 6 -0.094969 1.221463 0.141545 6 2.186000 -0.035195 0.190040 1 -2.093530 -1.412637 -0.393724 1 -1.637038 -0.972808 1.286640 1 0.814151 0.115632 -1.498593 1 0.087319 1.362708 1.212517 1 0.107611 2.169566 -0.364661 1 -2.266274 1.247235 0.490106 1 -1.801816 0.863588 -1.174009 1 2.708908 -0.904976 -0.218576 1 2.775472 0.852456 -0.067964 1 2.141118 -0.114210 1.279564 1 0.083262 -1.878188 -0.635054 Electronic energy= -272.103130 Sum of electronic and zero-point Energies= -271.945096 Sum of electronic and thermal Enthalpies= -271.937579 Sum of electronic and thermal Free Energies= -271.975075 ------------------------------------------------------ MTHF (C5H9Or) - B3LYP/6-31G* Symmetry:C1 0 2 6 -1.545844 0.631081 -0.165198 6 -1.338478 -0.852632 0.168402 8 0.048916 -1.127092 -0.090746 6 0.740258 0.067721 -0.221329 6 -0.153969 1.218711 0.136024 6 2.204572 -0.018271 0.029905 1 -1.943376 -1.533958 -0.437762 1 -1.540154 -1.059357 1.228951 1 -0.073099 1.492523 1.206037 1 0.064951 2.126036 -0.438798 1 -2.351719 1.083929 0.420065 1 -1.783585 0.751274 -1.227749 1 2.639603 -0.881262 -0.487260 1 2.709842 0.885731 -0.328118 1 2.446973 -0.127843 1.103790 Electronic energy= -271.116444 Sum of electronic and zero-point Energies= -270.984685 Sum of electronic and thermal Enthalpies= -270.977381 Sum of electronic and thermal Free Energies= -271.015149 ------------------------------------------------------ ------------------------------------------------------ **********************Figure S4*********************** ------------------------------------------------------ 1r+ and 1-enolr+ are listed above ------------------------------------------------------ 3r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 -2.517820 -1.966543 -0.016537 6 -1.241884 -1.262882 0.275972 6 -1.238910 0.215758 0.113723 6 -2.463445 0.895198 -0.022520 6 -3.670005 0.156471 -0.169761 6 -3.677832 -1.247404 -0.178942 6 0.013611 0.944142 0.107464 6 1.253692 0.188850 0.044414 6 1.248637 -1.256963 0.015518 6 0.049942 -1.951994 0.064066 6 2.494865 0.866050 -0.017541 6 3.695079 0.117857 -0.105133 6 3.679895 -1.277167 -0.136858 6 2.479952 -1.970972 -0.073934 8 2.605078 2.186061 -0.002094 8 0.018368 2.211859 0.100348 8 -2.556749 2.212723 -0.080260 1 1.690427 2.574116 0.042023 1 -1.636853 2.590254 0.004162 1 4.627637 0.671349 -0.151391 1 4.617629 -1.818797 -0.207149 1 2.464012 -3.056042 -0.093386 1 0.051183 -3.038852 0.069797 1 -2.524292 -3.052039 0.011038 1 -4.618057 -1.769616 -0.326097 1 -4.588477 0.721176 -0.294776 1 -1.251448 -1.409109 1.402248 Electronic energy= -764.887007 Sum of electronic and zero-point Energies= -764.681827 Sum of electronic and thermal Enthalpies= -764.668542 Sum of electronic and thermal Free Energies= -764.720673 ------------------------------------------------------ 4r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 2.441591 -1.988086 0.000018 6 1.222476 -1.259869 0.000026 6 1.260751 0.173298 -0.000050 6 2.529041 0.828209 -0.000128 6 3.727132 0.061541 -0.000131 6 3.673504 -1.323070 -0.000059 6 0.032801 0.883151 -0.000038 6 -1.213891 0.186293 0.000039 6 -1.232288 -1.214246 0.000116 6 -0.019118 -1.923509 0.000109 6 -2.465523 0.975682 0.000030 6 -3.731412 0.257360 0.000087 6 -3.764591 -1.088024 0.000169 6 -2.544532 -1.950969 0.000212 8 -2.417372 2.222596 -0.000089 8 0.053355 2.207610 -0.000082 8 2.679184 2.139529 -0.000203 1 -0.937458 2.523737 -0.000030 1 1.804295 2.591429 -0.000199 1 -4.632134 0.862334 0.000056 1 -4.720679 -1.605636 0.000213 1 -2.584015 -2.628717 -0.867906 1 -0.034960 -3.009973 0.000167 1 2.408217 -3.073191 0.000074 1 4.594948 -1.896138 -0.000063 1 4.668769 0.600262 -0.000193 1 -2.583971 -2.628539 0.868466 Electronic energy= -764.948043 Sum of electronic and zero-point Energies= -764.741179 Sum of electronic and thermal Enthalpies= -764.727863 Sum of electronic and thermal Free Energies= -764.780185 ------------------------------------------------------ 5r+ - B3LYP/6-31G* Symmetry:CS 1 2 6 -2.391231 -1.954930 0.000000 6 -1.205041 -1.246494 0.000000 6 -1.215608 0.197995 0.000000 6 -2.470897 0.951053 0.000000 6 -3.691222 0.201077 0.000000 6 -3.709270 -1.283171 0.000000 6 0.038785 -1.940256 0.000000 6 1.253654 -1.255251 0.000000 6 1.257399 0.192055 0.000000 6 0.000000 0.889471 0.000000 6 2.506477 0.863659 0.000000 6 3.698425 0.107613 0.000000 6 3.684349 -1.289975 0.000000 6 2.481577 -1.975675 0.000000 8 2.653372 2.187671 0.000000 8 0.021560 2.220371 0.000000 8 -2.474590 2.212779 0.000000 1 -0.959877 2.534596 0.000000 1 1.777326 2.628699 0.000000 1 -4.626937 0.750680 0.000000 1 -4.298737 -1.659572 0.859111 1 -2.373955 -3.041918 0.000000 1 0.037022 -3.026762 0.000000 1 2.458137 -3.060730 0.000000 1 4.624164 -1.832201 0.000000 1 4.634478 0.657190 0.000000 1 -4.298737 -1.659572 -0.859111 Electronic energy= -764.900124 Sum of electronic and zero-point Energies= -764.695306 Sum of electronic and thermal Enthalpies= -764.681816 Sum of electronic and thermal Free Energies= -764.734360 ------------------------------------------------------ 6r+ - B3LYP/6-31G* Symmetry:CS 1 2 6 2.524271 -1.904826 0.000000 6 1.277416 -1.220053 0.000000 6 1.261356 0.214905 0.000000 6 2.500062 0.914414 0.000000 6 3.726579 0.191512 0.000000 6 3.728355 -1.195163 0.000000 6 0.000000 0.876434 0.000000 6 -1.211963 0.140973 0.000000 6 -1.182095 -1.274952 0.000000 6 0.066921 -1.933563 0.000000 6 -2.485837 0.865612 0.000000 6 -3.771859 0.071880 0.000000 6 -3.618688 -1.414460 0.000000 6 -2.417679 -2.030269 0.000000 8 -2.515692 2.106451 0.000000 8 -0.019790 2.204009 0.000000 8 2.608522 2.231877 0.000000 1 -1.004627 2.494099 0.000000 1 1.720090 2.654080 0.000000 1 -4.368852 0.395709 0.866875 1 -2.352083 -3.114001 0.000000 1 0.092543 -3.019217 0.000000 1 2.528993 -2.990341 0.000000 1 4.671817 -1.731122 0.000000 1 4.646947 0.765971 0.000000 1 -4.531339 -2.004241 0.000000 1 -4.368852 0.395709 -0.866875 Electronic energy= -764.949104 Sum of electronic and zero-point Energies= -764.742026 Sum of electronic and thermal Enthalpies= -764.728685 Sum of electronic and thermal Free Energies= -764.781117 ------------------------------------------------------ TS - 1r+ --> 3r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 -2.517649 -1.957551 -0.021519 6 -1.249700 -1.248989 0.111138 6 -1.243267 0.209181 0.059367 6 -2.474049 0.891019 -0.006374 6 -3.694399 0.158192 -0.084449 6 -3.695073 -1.240907 -0.101152 6 0.012060 0.939564 0.052439 6 1.259186 0.188161 0.017714 6 1.258912 -1.245766 0.009980 6 0.032733 -1.947159 0.009508 6 2.502134 0.866990 -0.013034 6 3.705668 0.119288 -0.059409 6 3.685140 -1.270528 -0.072192 6 2.475746 -1.963490 -0.030103 8 2.608445 2.187212 -0.006084 8 0.014139 2.203954 0.052826 8 -2.564749 2.207333 -0.031859 1 1.693819 2.574699 0.017142 1 -1.639984 2.582033 0.011595 1 4.639537 0.671402 -0.086782 1 4.620649 -1.819179 -0.109735 1 2.460730 -3.048852 -0.034235 1 0.018173 -3.033540 -0.005530 1 -2.516541 -3.043078 -0.015897 1 -4.638744 -1.770903 -0.181485 1 -4.618172 0.724515 -0.139339 1 -0.826799 -1.613117 1.193727 Low frequencies --- -856.7414 -10.3589 -0.0007 -0.0002 0.0009 2.0652 5.1918 74.3641 85.4190 Electronic energy= -764.881838 Sum of electronic and zero-point Energies= -764.678747 Sum of electronic and thermal Enthalpies= -764.665748 Sum of electronic and thermal Free Energies= -764.717294 ------------------------------------------------------ TS - 3r+ --> 4r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 -2.517858 -1.953186 -0.025090 6 -1.230448 -1.253407 0.123376 6 -1.233636 0.205448 0.052541 6 -2.460726 0.895652 -0.023356 6 -3.684206 0.168050 -0.103465 6 -3.704332 -1.216786 -0.090793 6 0.029861 0.936202 0.056523 6 1.261735 0.184068 0.023002 6 1.248746 -1.258454 0.001253 6 0.042690 -1.954131 0.027970 6 2.506722 0.861032 -0.003739 6 3.714022 0.117454 -0.052068 6 3.689819 -1.274632 -0.077184 6 2.483378 -1.967300 -0.050758 8 2.610615 2.180304 0.010891 8 0.019896 2.203999 0.059313 8 -2.545676 2.210627 -0.049356 1 1.695069 2.567306 0.034019 1 -1.616279 2.579238 -0.003022 1 4.647157 0.670545 -0.072875 1 4.625414 -1.823268 -0.116853 1 2.470588 -3.052457 -0.069225 1 0.038329 -3.039903 0.027173 1 -2.516399 -3.038256 0.004681 1 -4.649055 -1.746943 -0.154513 1 -4.603132 0.742208 -0.166115 1 -1.644981 -1.557973 1.200682 Low frequencies --- -845.9930 -9.7629 -0.0014 -0.0009 -0.0009 3.6883 6.3684 71.7095 85.4213 Electronic energy= -764.882359 Sum of electronic and zero-point Energies= -764.679081 Sum of electronic and thermal Enthalpies= -764.666089 Sum of electronic and thermal Free Energies= -764.717638 ------------------------------------------------------ TS - 4r+ --> 5r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 2.485010 -1.971354 -0.007354 6 1.256985 -1.258687 -0.002854 6 1.269546 0.176572 0.002895 6 2.517887 0.853524 0.003594 6 3.724721 0.107912 -0.001203 6 3.697177 -1.282534 -0.006482 6 0.038371 0.928526 0.004551 6 -1.225031 0.190558 -0.006794 6 -1.198904 -1.238287 -0.005707 6 0.029815 -1.939556 0.001687 6 -2.471818 0.905862 -0.011285 6 -3.682658 0.203815 -0.028041 6 -3.675354 -1.220918 -0.017383 6 -2.427865 -1.947125 -0.058046 8 -2.521530 2.223879 -0.009800 8 0.034205 2.198435 0.010092 8 2.619117 2.172030 0.008558 1 -1.583252 2.571270 -0.006111 1 1.700637 2.556163 0.010466 1 -4.616898 0.752207 -0.039019 1 -4.598023 -1.765424 -0.209283 1 -2.450675 -3.032372 -0.091297 1 0.020257 -3.025524 0.001207 1 2.469284 -3.056739 -0.011549 1 4.631328 -1.834972 -0.009848 1 4.659289 0.659040 -0.000766 1 -3.313583 -1.628262 1.079925 Low frequencies --- -974.6233 -6.4309 0.0006 0.0006 0.0009 4.2265 5.9955 71.6491 85.6439 Electronic energy= -764.895235 Sum of electronic and zero-point Energies= -764.691613 Sum of electronic and thermal Enthalpies= -764.678686 Sum of electronic and thermal Free Energies= -764.730134 ------------------------------------------------------ TS - 5r+ --> 6r+ - B3LYP/6-31G* Symmetry:C1 1 2 6 -2.446007 -1.954358 -0.027122 6 -1.228586 -1.260832 -0.014382 6 -1.223913 0.175269 -0.008188 6 -2.440501 0.962502 -0.016127 6 -3.683217 0.225635 -0.055695 6 -3.675426 -1.229542 0.002694 6 0.014477 -1.953456 -0.011829 6 1.236975 -1.271242 -0.005138 6 1.255930 0.173263 0.003064 6 0.017553 0.873290 -0.000100 6 2.512325 0.843772 0.007995 6 3.709374 0.091279 0.007379 6 3.677222 -1.300552 0.000545 6 2.464712 -1.984760 -0.005983 8 2.648246 2.164259 0.013791 8 0.015631 2.195411 0.001331 8 -2.431872 2.226634 -0.023719 1 -0.997150 2.498463 -0.013953 1 1.768553 2.601033 0.011350 1 -4.624171 0.766270 -0.052284 1 -3.783690 -0.778456 1.104400 1 -2.468013 -3.038315 -0.037958 1 0.011033 -3.039373 -0.017968 1 2.445065 -3.069920 -0.012087 1 4.610292 -1.854768 0.000112 1 4.646568 0.637725 0.012060 1 -4.610047 -1.754707 -0.187569 Low frequencies --- -1056.4833 -0.0012 -0.0005 0.0006 2.8429 6.5887 7.6706 74.3348 89.0077 Electronic energy= -764.881526 Sum of electronic and zero-point Energies= -764.679845 Sum of electronic and thermal Enthalpies= -764.666754 Sum of electronic and thermal Free Energies= -764.718471 ------------------------------------------------------ TS - 6r+ --> 1-enolr+ - B3LYP/6-31G* Symmetry:C1 1 2 6 -2.435976 -1.992701 0.000644 6 -1.193289 -1.297928 0.012172 6 -1.208641 0.121152 0.003297 6 -2.480550 0.784010 0.027594 6 -3.693890 0.073975 -0.072935 6 -3.652537 -1.325702 -0.030060 6 0.054213 -1.975217 0.017090 6 1.266424 -1.267903 0.008279 6 1.259117 0.172103 0.000774 6 0.020274 0.888988 0.005925 6 2.496988 0.872582 -0.010918 6 3.716181 0.151655 -0.014115 6 3.710242 -1.239212 -0.005877 6 2.510803 -1.951699 0.005835 8 2.570439 2.193984 -0.017917 8 -0.035987 2.172002 0.008946 8 -2.526305 2.247165 -0.055419 1 -1.507000 2.496534 -0.036524 1 1.650381 2.566369 -0.014803 1 -2.673328 1.444548 1.052081 1 -2.422845 -3.079021 0.010641 1 0.066896 -3.060879 0.026660 1 2.518376 -3.037122 0.011834 1 4.653689 -1.775728 -0.008583 1 4.641218 0.718293 -0.022818 1 -4.580977 -1.886300 -0.050074 1 -4.627732 0.623486 -0.139528 Low frequencies --- -1546.2677 -0.0008 -0.0005 -0.0001 3.1197 7.9158 8.8706 77.1462 87.9522 Electronic energy= -764.844883 Sum of electronic and zero-point Energies= -764.643743 Sum of electronic and thermal Enthalpies= -764.630691 Sum of electronic and thermal Free Energies= -764.682243 ------------------------------------------------------