1+ CF3SO3- GAS 40 scf done: -2028.803678 Re 15.920318 6.698893 8.289028 N 13.905874 6.432442 7.399880 N 14.897048 8.643968 8.596074 C 13.422077 5.321606 6.838878 H 14.094780 4.471114 6.787792 C 12.113629 5.232655 6.334199 H 11.776524 4.297114 5.898904 C 11.282306 6.334346 6.411198 H 10.262845 6.292220 6.035208 C 11.761329 7.526282 6.998720 C 10.965776 8.713297 7.132135 H 9.943670 8.696013 6.762826 C 11.465190 9.828535 7.737394 H 10.847525 10.714330 7.859863 C 12.802717 9.850698 8.256884 C 13.358827 10.968155 8.918092 H 12.760206 11.865858 9.052655 C 14.653325 10.898866 9.397930 H 15.109734 11.733666 9.920534 C 15.392435 9.717659 9.215944 H 16.411163 9.639475 9.582621 C 13.615768 8.699118 8.124558 C 13.089222 7.524250 7.489568 O 14.879337 6.115001 10.184105 H 14.677394 6.842166 10.812665 H 13.969716 5.740669 10.078966 C 16.725078 7.237210 6.638989 O 17.196831 7.573249 5.635024 C 16.560374 4.896096 8.020997 O 16.918048 3.810530 7.844244 C 17.554019 7.118479 9.229811 O 18.522163 7.397975 9.797857 S 11.944110 7.156016 11.077056 O 10.917868 8.051759 10.528347 O 13.208208 7.814668 11.520636 O 12.209995 5.922334 10.270431 C 11.197972 6.488651 12.670507 F 10.934913 7.490760 13.521453 F 10.053371 5.837421 12.416869 F 12.044595 5.636838 13.269643 1+...(DMF)2 GAS 56 scf done: -1564.244189 C 2.561284 -0.718845 -0.865968 N 1.699439 -1.352684 -0.016328 C 1.695746 -2.687711 0.007234 C 2.542020 -3.465282 -0.803299 C 3.417797 -2.835608 -1.668558 C 3.446725 -1.422831 -1.718882 C 2.561419 0.718228 -0.865755 C 3.446984 1.422294 -1.718476 C 4.327555 0.682339 -2.580210 C 4.327433 -0.682790 -2.580404 N 1.699705 1.351986 -0.015922 C 1.696243 2.687003 0.008008 C 2.542647 3.464651 -0.802318 C 3.418309 2.835062 -1.667754 Re 0.392997 -0.000412 1.158634 C -0.700689 1.360215 1.982983 O -1.334638 2.195724 2.470799 O -0.742924 0.000143 -0.768551 C 1.539537 -0.000817 2.696961 O 2.242515 -0.001056 3.615278 C -0.700903 -1.361144 1.982488 O -1.334951 -2.196758 2.470006 O -2.170951 -2.243733 -0.893230 C -3.014897 -2.848403 -1.568166 H -3.202507 -2.591663 -2.624903 N -3.781268 -3.857016 -1.120589 O -2.169086 2.245280 -0.892868 C -3.012809 2.850403 -1.567679 H -3.200514 2.593949 -2.624469 N -3.778814 3.859201 -1.119891 H 0.997753 -3.158091 0.692391 H 2.494321 -4.547679 -0.734571 H 4.084618 -3.411814 -2.305771 H 5.000548 -1.234416 -3.232103 H 5.000768 1.234029 -3.231754 H 4.085230 3.411328 -2.304810 H 2.495137 4.547037 -0.733293 H 0.998329 3.157313 0.693294 H -1.308654 -0.798923 -0.908449 H -1.307993 0.799689 -0.908339 C -4.737424 -4.532578 -1.991838 C -3.687731 -4.324778 0.261483 H -4.672752 -4.266684 0.739844 H -3.348088 -5.367825 0.284484 H -2.981727 -3.697189 0.806477 H -5.753913 -4.435251 -1.591235 H -4.708989 -4.090148 -2.991587 H -4.494033 -5.599215 -2.072271 C -4.734614 4.535396 -1.991038 C -3.685087 4.326644 0.262276 H -4.490717 5.601934 -2.071246 H -4.706352 4.093154 -2.990876 H -5.751164 4.438465 -1.590494 H -3.344726 5.369453 0.285517 H -4.670195 4.269132 0.740522 H -2.979571 3.698461 0.807219 1+ GAS 32 scf done: -1067.103160 Re 15.369481 6.726926 8.504957 N 13.826675 6.274137 6.981250 N 14.113023 8.549201 8.419293 C 13.720343 5.157689 6.251613 H 14.478823 4.397423 6.415337 C 12.696315 4.958335 5.308901 H 12.666244 4.029847 4.745803 C 11.751493 5.950718 5.116076 H 10.948841 5.823074 4.392513 C 11.838413 7.148421 5.864137 C 10.912256 8.237452 5.717627 H 10.095526 8.133370 5.006823 C 11.054536 9.383658 6.446574 H 10.352389 10.205424 6.324686 C 12.135323 9.536808 7.381334 C 12.342311 10.712083 8.141397 H 11.658503 11.551776 8.034776 C 13.419850 10.780512 9.006293 H 13.614869 11.669278 9.599691 C 14.284491 9.676828 9.116871 H 15.141993 9.710095 9.782827 C 13.054972 8.473386 7.555445 C 12.903839 7.266917 6.790634 O 13.694690 6.039586 9.931044 H 13.387026 5.124239 9.862103 H 13.795211 6.240862 10.872507 C 16.645616 7.374706 7.235397 O 17.400356 7.771981 6.459685 C 16.247230 5.001558 8.492369 O 16.743247 3.959807 8.467433 C 16.530434 7.295401 9.945332 O 17.197982 7.659360 10.813720 1+ PCM=C6H6 32 scf done: -1067.168368 Re -1.169387 0.000440 -0.061417 N 0.577367 -1.352151 0.017888 N 0.577405 1.352817 0.018495 C 0.557372 -2.688475 0.037063 H -0.418237 -3.162814 0.046013 C 1.729115 -3.464653 0.047752 H 1.646360 -4.546439 0.062929 C 2.960067 -2.834643 0.038290 H 3.881362 -3.411246 0.044915 C 3.016750 -1.421558 0.023660 C 4.249088 -0.682471 0.021971 H 5.184757 -1.235334 0.023637 C 4.249096 0.683102 0.022424 H 5.184777 1.235947 0.024479 C 3.016774 1.422212 0.024538 C 2.960110 2.835288 0.040112 H 3.881406 3.411885 0.047271 C 1.729154 3.465273 0.049837 H 1.646384 4.547048 0.065764 C 0.557406 2.689088 0.038469 H -0.418172 3.163483 0.047628 C 1.788554 0.718058 0.015467 C 1.788547 -0.717368 0.015093 O -0.597632 -0.000293 -2.274239 H -0.825873 -0.779455 -2.799098 H -0.848284 0.767146 -2.806066 C -1.459127 0.000648 1.820313 O -1.627397 0.000918 2.967493 C -2.532835 -1.352660 -0.258289 O -3.342998 -2.171885 -0.374371 C -2.532231 1.354140 -0.258515 O -3.341470 2.174358 -0.374026 1+ PCM=DCM 32 scf done: -1067.171858 Re -1.173144 -0.000295 -0.062562 N 0.576321 -1.351364 0.010561 N 0.575526 1.353481 0.021221 C 0.556766 -2.688122 0.037776 H -0.420447 -3.160424 0.047878 C 1.728492 -3.464484 0.056753 H 1.646445 -4.546902 0.080043 C 2.959512 -2.833450 0.044647 H 3.881343 -3.410434 0.056277 C 3.016265 -1.420138 0.022113 C 4.248353 -0.680658 0.018465 H 5.185169 -1.232901 0.022179 C 4.247688 0.685436 0.014595 H 5.184241 1.238174 0.014616 C 3.015232 1.424398 0.017533 C 2.957792 2.837841 0.032840 H 3.879197 3.415608 0.036700 C 1.726229 3.467167 0.047668 H 1.643069 4.549648 0.064274 C 0.554835 2.689053 0.041994 H -0.422280 3.161440 0.057818 C 1.787068 0.719859 0.011846 C 1.788031 -0.715688 0.010117 O -0.618919 0.017287 -2.264695 H -0.502604 -0.834153 -2.711952 H -1.120584 0.590652 -2.862291 C -1.457812 -0.002917 1.822494 O -1.620202 -0.006576 2.969656 C -2.535855 -1.353903 -0.261334 O -3.343348 -2.174899 -0.380094 C -2.534082 1.355612 -0.252314 O -3.340248 2.178755 -0.365748 1+ PCM=DMF 32 scf done: -1067.202641 Re 15.372715 6.726976 8.491518 N 13.840442 6.279775 6.963646 N 14.123153 8.547220 8.410882 C 13.728960 5.160156 6.241621 H 14.482587 4.396767 6.403412 C 12.696739 4.958111 5.310020 H 12.661443 4.027018 4.753947 C 11.749011 5.947343 5.122387 H 10.939264 5.814916 4.409616 C 11.839857 7.146232 5.867031 C 10.907797 8.231146 5.730495 H 10.085377 8.122787 5.028356 C 11.050866 9.376168 6.460801 H 10.344204 10.194333 6.349584 C 12.137618 9.530513 7.387926 C 12.342560 10.701094 8.154579 H 11.654009 11.536518 8.058463 C 13.422021 10.767927 9.016122 H 13.613545 11.651029 9.616837 C 14.291351 9.668817 9.118542 H 15.144377 9.701639 9.787974 C 13.063084 8.471747 7.550029 C 12.912857 7.268351 6.782192 O 13.667020 6.062722 9.864688 H 13.460999 5.120287 9.913914 H 13.644192 6.405184 10.767541 C 16.662154 7.363348 7.245008 O 17.441438 7.753263 6.487705 C 16.245191 5.004064 8.485960 O 16.762534 3.973902 8.467815 C 16.526167 7.281511 9.937230 O 17.208765 7.629998 10.798607 1+ PCM=EtOH 32 scf done: -1067.201437 Re -1.171881 -0.001007 -0.061300 N 0.577095 -1.352653 0.012754 N 0.574804 1.352453 0.013282 C 0.558520 -2.689240 0.032796 H -0.416722 -3.164411 0.039634 C 1.731037 -3.464080 0.047088 H 1.649433 -4.545932 0.063071 C 2.961306 -2.832655 0.040264 H 3.883228 -3.408221 0.049917 C 3.016622 -1.419528 0.024327 C 4.248295 -0.679344 0.024577 H 5.184441 -1.231371 0.029239 C 4.247012 0.686230 0.022957 H 5.182161 1.239972 0.026207 C 3.014023 1.424180 0.021558 C 2.956102 2.837257 0.034630 H 3.876881 3.414669 0.042218 C 1.724561 3.466027 0.041434 H 1.640627 4.547744 0.055080 C 0.553554 2.688578 0.030622 H -0.422345 3.162352 0.038374 C 1.786400 0.718952 0.011792 C 1.787769 -0.716483 0.012370 O -0.616161 -0.000743 -2.279704 H -0.739784 -0.823137 -2.772973 H -0.981969 0.701543 -2.834266 C -1.452704 0.000791 1.821725 O -1.615464 0.000603 2.969669 C -2.537873 -1.352585 -0.251847 O -3.350460 -2.169846 -0.364348 C -2.533437 1.354728 -0.251398 O -3.342330 2.175829 -0.362942 1+ PCM=MeCN 32 scf done: -1067.202537 Re 15.373997 6.731922 8.492207 N 13.841511 6.283715 6.961982 N 14.125737 8.554647 8.404074 C 13.728305 5.161971 6.243704 H 14.482346 4.399204 6.406448 C 12.693333 4.956970 5.315142 H 12.656072 4.023792 4.762788 C 11.746102 5.946521 5.125939 H 10.934817 5.812953 4.415110 C 11.839529 7.147978 5.866196 C 10.906335 8.232095 5.729374 H 10.083114 8.121629 5.028505 C 11.049053 9.377859 6.458521 H 10.341339 10.195226 6.348154 C 12.136939 9.534137 7.384214 C 12.339085 10.704118 8.152689 H 11.648081 11.537666 8.057811 C 13.418721 10.772289 9.013975 H 13.607928 11.654398 9.616812 C 14.292144 9.675394 9.112724 H 15.146163 9.709586 9.780808 C 13.065058 8.477128 7.544884 C 12.914526 7.272429 6.779080 O 13.666612 6.073305 9.862567 H 13.411586 5.140795 9.844384 H 13.718815 6.318611 10.796214 C 16.665792 7.364690 7.245323 O 17.446519 7.752637 6.480719 C 16.244875 5.008498 8.501921 O 16.762729 3.972699 8.500317 C 16.524286 7.282793 9.941796 O 17.210846 7.623204 10.810064 1+ PCM=Water 32 scf done: -1067.203925 Re 15.374294 6.731608 8.492083 N 13.843350 6.284466 6.960140 N 14.127206 8.555116 8.402712 C 13.729954 5.162606 6.242223 H 14.484049 4.399906 6.404833 C 12.694288 4.957088 5.314519 H 12.656782 4.023676 4.762594 C 11.746500 5.946205 5.125990 H 10.934474 5.812178 4.416100 C 11.840163 7.147786 5.865986 C 10.906171 8.231334 5.730173 H 10.082281 8.120312 5.030188 C 11.048810 9.377061 6.459396 H 10.340387 10.193937 6.350019 C 12.137368 9.533813 7.384215 C 12.339080 10.703545 8.153145 H 11.647323 11.536560 8.059112 C 13.419059 10.771992 9.013970 H 13.607846 11.653811 9.617343 C 14.293157 9.675559 9.111919 H 15.147102 9.709714 9.780058 C 13.066287 8.477358 7.543863 C 12.915919 7.272783 6.777884 O 13.662362 6.076029 9.856660 H 13.415835 5.141086 9.848922 H 13.703012 6.335097 10.787195 C 16.668394 7.362783 7.247204 O 17.450853 7.749953 6.483651 C 16.243625 5.007526 8.503671 O 16.761565 3.971656 8.503578 C 16.523830 7.280047 9.943158 O 17.210977 7.618267 10.811945 1a+ GAS 38 scf done: -1145.727914 C 1.913395 0.756451 -0.017474 N 0.693459 1.322184 -0.268780 C 0.631049 2.645297 -0.447526 C 1.762587 3.478085 -0.380841 C 3.000681 2.917954 -0.120906 C 3.104613 1.519180 0.066458 C 1.967547 -0.670791 0.141261 C 3.210615 -1.307161 0.378071 C 4.401072 -0.507419 0.471726 C 4.349378 0.849389 0.322393 N 0.793829 -1.367476 0.034136 C 0.831028 -2.700286 0.148668 C 2.021503 -3.410379 0.383867 C 3.212431 -2.716759 0.502722 Re -0.996342 -0.110975 -0.334552 C -2.317624 -1.520945 -0.251082 O -3.083266 -2.383841 -0.188206 O -0.880837 0.104209 1.937250 C -0.914263 -0.311335 -2.238472 O -0.847419 -0.435649 -3.383281 C -2.412227 1.187652 -0.545783 O -3.236192 1.988286 -0.666054 H -0.350358 3.059415 -0.659320 H 1.645786 4.546667 -0.537903 H 3.892497 3.537716 -0.065722 H 5.256682 1.446082 0.388538 H 5.349631 -1.006871 0.658806 H 4.148672 -3.240928 0.682780 H 1.986330 -4.493326 0.464459 H -0.114804 -3.222648 0.041861 C -1.649697 1.021689 2.788208 H -0.772929 -0.739026 2.400150 H -1.037761 1.213129 3.678563 H -1.711530 1.946460 2.208596 C -3.021550 0.477623 3.146818 H -3.544724 1.206379 3.780437 H -3.635159 0.302565 2.256004 H -2.948681 -0.459053 3.716458 1a+ PCM=EtOH 38 scf done: -1145.820916 C 1.906879 0.759208 -0.032830 N 0.693670 1.330067 -0.298117 C 0.635754 2.653767 -0.469502 C 1.769027 3.481222 -0.382542 C 3.001552 2.916227 -0.111649 C 3.098636 1.516871 0.069658 C 1.951794 -0.666033 0.133573 C 3.187465 -1.306206 0.394431 C 4.380867 -0.512734 0.498874 C 4.337864 0.843339 0.343912 N 0.776060 -1.356673 0.021394 C 0.801773 -2.687079 0.156945 C 1.984524 -3.400695 0.414886 C 3.178333 -2.713388 0.536207 Re -1.002233 -0.095050 -0.365602 C -2.333392 -1.490263 -0.282073 O -3.123456 -2.336061 -0.238536 O -0.859213 0.158474 1.884455 C -0.924354 -0.306716 -2.258194 O -0.869080 -0.438693 -3.408846 C -2.418666 1.195141 -0.592557 O -3.261038 1.976795 -0.738890 H -0.339885 3.076315 -0.684878 H 1.655679 4.550190 -0.530159 H 3.894608 3.531527 -0.039326 H 5.243677 1.438679 0.422129 H 5.321613 -1.017363 0.702379 H 4.107603 -3.240443 0.736425 H 1.939140 -4.480243 0.513860 H -0.145394 -3.206654 0.057987 C -1.643197 1.029717 2.759672 H -0.608067 -0.636590 2.373413 H -1.010506 1.265544 3.621981 H -1.795344 1.945855 2.184943 C -2.957045 0.398059 3.185621 H -3.490231 1.093807 3.844640 H -3.599211 0.182572 2.325087 H -2.788783 -0.530948 3.743557 1b+ GAS 35 scf done: -1123.458845 C 15.412412 6.771777 8.509048 N 14.441782 6.463172 7.597949 C 13.515604 7.382913 7.315241 C 13.493286 8.651079 7.922080 C 14.466177 8.973573 8.851310 C 15.466350 8.023970 9.168299 C 16.417790 5.779677 8.773499 C 17.459271 6.059718 9.691867 C 17.481115 7.332691 10.358581 C 16.524581 8.275205 10.107413 N 16.333404 4.594284 8.096699 C 17.279606 3.673623 8.303449 C 18.349123 3.868670 9.195411 C 18.439330 5.059410 9.894174 Re 14.586056 4.422868 6.742087 C 14.852335 2.581225 6.218060 O 15.035203 1.476852 5.932869 N 13.435577 3.773402 8.617834 C 15.569580 4.987160 5.195149 O 16.164207 5.353486 4.275786 C 12.945210 4.473776 5.712618 O 11.959526 4.530912 5.117241 H 12.764419 7.105854 6.581265 H 12.713593 9.356353 7.648732 H 14.473879 9.947869 9.335532 H 16.553137 9.238207 10.612236 H 18.282143 7.534776 11.066075 H 19.256707 5.237421 10.589970 H 19.088581 3.082261 9.317597 H 17.189380 2.750450 7.738247 C 12.905695 2.919877 9.200483 C 12.236597 1.842103 9.936212 H 12.011125 1.010404 9.258745 H 12.889131 1.488501 10.742771 H 11.300640 2.220806 10.364052 1b+ PCM=CH3CN 35 scf done: -1123.542107 C 15.348532 6.618090 8.499079 N 14.407695 6.320699 7.553930 C 13.423985 7.198454 7.334956 C 13.320289 8.412567 8.035907 C 14.267090 8.726320 8.993454 C 15.320864 7.818792 9.249527 C 16.397183 5.662943 8.719550 C 17.397303 5.925852 9.687036 C 17.345415 7.151899 10.434872 C 16.348266 8.060759 10.224816 N 16.383858 4.519743 7.969225 C 17.351883 3.620385 8.159635 C 18.381057 3.800579 9.100171 C 18.407174 4.952221 9.865058 Re 14.684073 4.361301 6.548082 C 15.063606 2.592269 5.873844 O 15.304779 1.528223 5.485372 N 13.616128 3.560515 8.247935 C 15.693473 5.136558 5.097385 O 16.300847 5.600944 4.228205 C 13.094479 4.402558 5.454374 O 12.137683 4.433492 4.801673 H 12.692618 6.936125 6.577950 H 12.497508 9.083165 7.810920 H 14.211443 9.658692 9.549087 H 16.314070 8.986557 10.792997 H 18.120245 7.340174 11.173274 H 19.191782 5.117658 10.598622 H 19.138635 3.031321 9.207712 H 17.316292 2.725763 7.547178 C 13.044380 3.131797 9.157987 C 12.328513 2.564475 10.287924 H 11.870449 1.612498 9.991170 H 13.025888 2.390083 11.117062 H 11.545065 3.260856 10.612613 1c+ GAS 41 scf done: -1239.221561 C -1.998392 0.227846 0.718583 N -0.879368 -0.235833 1.352026 C -0.868928 -0.261863 2.687451 C -1.957751 0.169932 3.466332 C -3.094761 0.643799 2.836644 C -3.140620 0.682050 1.423306 C -1.998325 0.228607 -0.718412 C -3.140481 0.683580 -1.422757 C -4.281780 1.147527 -0.682450 C -4.281849 1.146789 0.683388 N -0.879252 -0.234424 -1.352243 C -0.868686 -0.259020 -2.687695 C -1.957417 0.173646 -3.466218 C -3.094482 0.646855 -2.836131 Re 0.761582 -0.868907 -0.000367 C 2.068684 -1.257716 -1.366284 O 2.833341 -1.464839 -2.208443 O 1.189530 1.330198 0.000643 C 0.218185 -2.710666 -0.001325 O -0.119603 -3.814374 -0.001902 C 2.068511 -1.259178 1.365290 O 2.833043 -1.467250 2.207336 H 0.032144 -0.644803 3.157534 H -1.889037 0.119879 4.549348 H -3.953319 0.980729 3.414183 H -5.152783 1.493948 1.235063 H -5.152656 1.495286 -1.233840 H -3.952976 0.984423 -3.413393 H -1.888596 0.124761 -4.549280 H 0.032417 -0.641488 -3.158102 C 2.309382 1.895994 0.001238 N 2.481623 3.214865 0.001457 H 3.236509 1.308165 0.001640 C 3.822652 3.803846 0.002125 C 1.349027 4.142198 0.001060 H 3.957913 4.426785 -0.890239 H 3.957219 4.426371 0.894883 H 4.579351 3.014077 0.002228 H 1.393928 4.779018 0.893084 H 1.394355 4.778802 -0.891098 H 0.417540 3.574543 0.000899 1c+ PCM=N,N-dimethylformamide 41 scf done: -1239.289016 C -1.940086 0.237259 0.719949 N -0.835831 -0.270839 1.344498 C -0.808259 -0.286139 2.679527 C -1.867313 0.199376 3.467131 C -2.989970 0.717789 2.847328 C -3.051408 0.747115 1.434528 C -1.953951 0.236122 -0.715995 C -3.079280 0.743904 -1.409733 C -4.191029 1.261056 -0.660178 C -4.177545 1.262820 0.705787 N -0.861242 -0.271397 -1.360937 C -0.859939 -0.290004 -2.696154 C -1.935062 0.192101 -3.463928 C -3.045809 0.711027 -2.823391 Re 0.776418 -0.935464 -0.023738 C 2.072531 -1.341314 -1.390989 O 2.842357 -1.582725 -2.223783 O 1.168191 1.245614 -0.038803 C 0.222347 -2.764190 -0.022145 O -0.115472 -3.874897 -0.021087 C 2.094124 -1.351030 1.319181 O 2.875846 -1.602588 2.138110 H 0.081843 -0.698524 3.143680 H -1.784821 0.158535 4.549013 H -3.824234 1.099846 3.431302 H -5.022590 1.653950 1.267398 H -5.047159 1.650515 -1.205953 H -3.891765 1.091273 -3.391530 H -1.873692 0.148937 -4.547123 H 0.021900 -0.701463 -3.176623 C 2.260052 1.865250 0.053082 N 2.363445 3.186544 0.012999 H 3.205914 1.325082 0.173291 C 3.664984 3.846057 0.128609 C 1.193873 4.052179 -0.145701 H 3.859039 4.441169 -0.771280 H 3.667925 4.507377 1.002852 H 4.453774 3.097811 0.241629 H 1.114748 4.721074 0.719402 H 1.307875 4.655817 -1.053787 H 0.295150 3.439134 -0.220875