5 BF4_opt.xyz B 0.000000 0.000000 0.000000 F 0.818841 0.818841 0.818841 F 0.818841 -0.818841 -0.818841 F -0.818841 -0.818841 0.818841 F -0.818841 0.818841 -0.818841 5 ClO4_opt.xyz O -1.406032 0.000000 0.460382 O 0.703016 1.217659 0.460382 Cl 0.000000 0.000000 0.957391 O 0.703016 -1.217659 0.460382 O 0.000000 0.000000 2.448487 53 EtOH_DC.xyzscf done: -1647.123440 N -2.383529 0.685881 -2.012922 C -2.645756 -0.410270 -1.246148 N -3.818602 -0.915235 -1.734404 C -4.280077 -0.143553 -2.789235 C -3.376542 0.864015 -2.959866 Au -1.533567 -1.085241 0.236189 O 1.443170 -0.192310 -1.083280 S 2.167486 0.024982 0.183570 O 2.039770 -1.172207 1.104145 C -4.482021 -2.114811 -1.234677 C -1.232413 1.580035 -1.830557 C 3.917978 0.029464 -0.214201 C 4.761637 0.989237 0.346619 C 6.126098 0.975293 0.037920 C 6.666846 0.012535 -0.825574 C 5.795994 -0.942475 -1.381645 C 4.434348 -0.938841 -1.084563 C 8.139429 -0.003405 -1.156628 O 1.871155 1.291252 0.866534 O -0.271229 -1.790554 1.738094 C -0.469704 -1.389474 3.119839 C -1.807487 -1.887492 3.632015 C -1.254991 4.341852 1.097558 C -2.457281 4.447207 0.952588 C -3.900056 4.599559 0.796122 C 0.188173 4.232967 1.280913 H -5.192209 -0.377886 -3.325680 H -3.354871 1.681626 -3.670930 H -4.532273 -2.877536 -2.023921 H -5.497469 -1.871296 -0.892993 H -3.893619 -2.498883 -0.393656 H -1.452799 2.320370 -1.047994 H -1.044542 2.095050 -2.780487 H -0.345818 0.991961 -1.552037 H 3.764743 -1.677486 -1.527854 H 6.193732 -1.701077 -2.061617 H 6.782961 1.729906 0.478942 H 4.341614 1.740817 1.016342 H 8.677044 0.796239 -0.628352 H 8.601536 -0.963405 -0.876720 H 8.308724 0.132330 -2.236809 H 0.558761 3.215020 1.079631 H 0.723474 4.923057 0.609444 H 0.470407 4.489989 2.314491 H -4.333937 5.164732 1.636416 H -4.149798 5.142918 -0.129761 H -4.410107 3.623563 0.758288 H -2.636421 -1.441127 3.060801 H -1.877143 -2.982024 3.552521 H -1.932810 -1.606296 4.688625 H 0.359919 -1.834282 3.691867 H 0.741847 -1.523755 1.445749 H -0.392017 -0.293225 3.204135 53 EtOH_I N 0.461348 -0.502851 5.647479 C 0.469413 -1.491021 4.704226 N 0.976401 -2.574617 5.364085 C 1.275968 -2.268392 6.682245 C 0.951990 -0.959182 6.860546 Au -0.138586 -1.365386 2.746409 C -0.781969 -1.254685 0.799369 C -1.803275 -2.276232 0.342642 C 1.170496 -3.884048 4.750637 C -0.004311 0.858424 5.399606 C -0.338713 -0.292145 -0.031033 C 0.652175 0.795307 0.271937 O -0.921940 -0.189456 -1.342742 C -0.014686 -0.120985 -2.472083 O -3.028782 1.283405 -1.624089 S -2.750565 2.806703 -1.975575 O -3.805811 3.576558 -1.349468 C -3.014460 2.873045 -3.746241 C -1.921012 2.949541 -4.609749 C -2.139589 3.027282 -5.985708 C -3.436737 3.029090 -6.515349 C -4.519153 2.958996 -5.624431 C -4.318687 2.884232 -4.248216 C -3.666290 3.092312 -8.005792 O -1.348413 3.112352 -1.724833 H -0.662804 0.108254 -3.328385 C 0.732312 -1.426842 -2.689745 H -2.151959 0.750186 -1.496832 H 1.686995 -2.993472 7.372317 H 1.027949 -0.326882 7.735343 H 0.233002 1.786479 0.043053 H 1.585747 0.690877 -0.304472 H 0.918329 0.749629 1.334032 H -1.463771 -3.296955 0.574520 H -2.017651 -2.216987 -0.732575 H -2.753237 -2.140292 0.882530 H 0.544040 -4.634740 5.247965 H 2.223922 -4.181818 4.818077 H 0.878765 -3.801258 3.698674 H -0.387764 0.896666 4.375024 H 0.822982 1.570316 5.509159 H -0.806431 1.116475 6.101274 H 0.677976 0.723112 -2.340587 H -5.162716 2.853990 -3.560894 H -0.913668 2.972579 -4.197702 H -1.284434 3.100636 -6.659246 H -5.537667 2.975986 -6.015290 H -4.589535 3.634366 -8.245922 H -3.761087 2.081218 -8.430228 H -2.832680 3.587070 -8.519202 H 1.399270 -1.334271 -3.559110 H 1.342365 -1.682102 -1.812225 H 0.031820 -2.251702 -2.874645 53 EtOH_IC scf done: -1647.126950 N 3.290703 1.538195 -1.033179 C 2.606990 0.358875 -1.106370 N 3.557069 -0.584471 -1.379166 C 4.810687 -0.003025 -1.474075 C 4.641474 1.332839 -1.262158 Au 0.673555 0.063070 -0.860659 O -1.338277 -0.330801 -0.674508 S -2.113706 0.263387 0.524025 O -2.155952 1.732023 0.433344 C 3.300359 -2.021034 -1.475604 C 2.684775 2.854399 -0.814490 C -3.766745 -0.325164 0.176669 C -4.588556 0.386803 -0.704269 C -5.869400 -0.089065 -0.980888 C -6.351955 -1.269816 -0.389292 C -5.509907 -1.961210 0.494628 C -4.223313 -1.497516 0.782427 C -7.747927 -1.762134 -0.682555 O -1.677333 -0.312754 1.791181 O 0.038372 3.453242 1.061175 C -0.177365 3.862979 2.420202 C 0.984978 4.746437 2.852943 C 2.911650 -3.066628 2.271051 C 3.982541 -3.611019 2.086208 C 5.267467 -4.276053 1.896521 C 1.626635 -2.413352 2.492861 H 5.357718 2.146166 -1.257817 H 5.704193 -0.582025 -1.675616 H 2.491423 3.347623 -1.781925 H 3.379092 3.469714 -0.222332 H 1.735850 2.746278 -0.266911 H 3.517586 -2.518179 -0.518219 H 3.925541 -2.447012 -2.270960 H 2.242726 -2.165417 -1.724167 H -4.222973 1.310147 -1.155813 H -6.510471 0.469622 -1.668465 H -5.866803 -2.878554 0.970403 H -3.574650 -2.029415 1.479642 H -7.895824 -2.789119 -0.319782 H -8.502702 -1.123248 -0.194582 H -7.960308 -1.746233 -1.762645 H 1.366303 -1.740623 1.658110 H 0.814605 -3.150703 2.584667 H 1.636848 -1.810483 3.413766 H 5.349110 -5.173392 2.530114 H 5.409574 -4.595767 0.851455 H 6.104556 -3.608833 2.158546 H 1.934405 4.188319 2.809701 H 1.063953 5.624313 2.193840 H 0.842678 5.103278 3.885258 H -1.130063 4.423491 2.498557 H -0.714926 2.868481 0.809339 H -0.252204 2.977231 3.077533 53 EtOH_RC N -2.027767 0.874597 3.698832 C -1.061708 -0.082612 3.682173 N -0.780747 -0.326034 4.995756 C -1.558488 0.469214 5.816627 C -2.341558 1.225490 4.997178 Au -0.216920 -0.928144 2.054781 C 0.207313 -2.207049 0.291781 C -0.781790 -3.181592 -0.171567 C 0.201177 -1.295941 5.471376 C -2.625996 1.487938 2.506189 C 1.146281 -1.400562 0.363863 C 2.293117 -0.540268 0.072350 O 1.112070 -1.764151 -2.815444 C 1.307493 -1.815603 -4.227820 O -0.941403 0.027212 -2.312770 S -1.468443 0.728854 -1.117354 O -2.365471 -0.126551 -0.295546 C -2.538429 2.025007 -1.776444 C -3.856805 1.729224 -2.134609 C -4.673993 2.729005 -2.660227 C -4.198194 4.036683 -2.840581 C -2.875883 4.314303 -2.470944 C -2.048243 3.321119 -1.943413 C -5.082307 5.106664 -3.436482 O -0.436651 1.436331 -0.327775 H 0.371045 -2.103035 -4.740720 C 2.397035 -2.831546 -4.534027 H 0.394134 -1.107106 -2.623873 H -1.495947 0.428664 6.895926 H -3.089199 1.972296 5.228682 H 1.950728 0.499623 -0.019364 H 2.695740 -0.859892 -0.900388 H 3.073110 -0.608352 0.841159 H -0.924641 -4.002587 0.542317 H -0.424968 -3.585013 -1.130277 H -1.739635 -2.670879 -0.341819 H -0.286631 -2.046976 6.104031 H 0.987221 -0.788188 6.042981 H 0.640786 -1.782722 4.595326 H -2.496705 0.824451 1.640226 H -2.133028 2.443482 2.294786 H -3.692149 1.651210 2.694585 H 1.598888 -0.822799 -4.618072 H -1.024677 3.543155 -1.644350 H -4.236535 0.719274 -1.984399 H -5.704415 2.491314 -2.932019 H -2.487145 5.327082 -2.593160 H -5.107043 5.031657 -4.534399 H -4.721086 6.111492 -3.184215 H -6.117770 5.015902 -3.082477 H 2.574389 -2.897917 -5.616756 H 3.339667 -2.546984 -4.045534 H 2.110923 -3.827427 -4.167428 53 scf done: -1647.104835 EtOH_TS N -4.258312 -2.092904 -0.155969 C -2.961076 -1.662398 -0.155818 N -2.222598 -2.778164 -0.422201 C -3.043468 -3.879916 -0.590945 C -4.327476 -3.451613 -0.421232 Au -2.216777 0.187178 0.191577 C -1.236973 1.961969 0.741241 C -0.999913 2.249707 2.189154 C -0.761613 -2.805018 -0.564487 C -5.411925 -1.237859 0.101137 C -0.744426 2.379358 -0.361988 C -0.606131 2.430059 -1.816038 O 0.901123 3.527146 0.190153 C 1.564670 4.468347 -0.666744 C 0.879425 5.821949 -0.572329 O 2.407620 1.471898 0.523608 S 2.087235 0.096279 0.015073 O 1.222613 -0.659155 0.942640 C 3.684962 -0.734243 0.040977 C 4.408762 -0.903861 -1.140723 C 5.660018 -1.528212 -1.104822 C 6.207733 -1.991676 0.099685 C 5.460411 -1.813216 1.277723 C 4.211325 -1.193721 1.254609 C 7.552483 -2.676814 0.135684 O 1.638721 0.092394 -1.390172 H 2.616887 4.537549 -0.340795 H 1.505111 2.695834 0.311439 H -5.266598 -3.991430 -0.458416 H -2.650009 -4.865383 -0.811831 H 0.286594 1.867992 -2.135164 H -0.545656 3.469300 -2.172271 H -1.495235 1.975299 -2.277277 H -1.943988 2.275920 2.750681 H -0.473948 3.206087 2.306855 H -0.374340 1.451969 2.618383 H -5.951963 -1.584808 0.993007 H -6.089803 -1.244094 -0.763650 H -5.041883 -0.219824 0.270391 H -0.306577 -1.974484 -0.005996 H -0.485175 -2.714044 -1.623579 H -0.387377 -3.756347 -0.166073 H 1.576150 4.104280 -1.711207 H 3.981238 -0.549757 -2.079767 H 3.633834 -1.066915 2.171558 H 5.865939 -2.167664 2.229714 H 6.222260 -1.657537 -2.033832 H 8.202197 -2.245830 0.913045 H 8.072609 -2.588597 -0.828480 H 7.448629 -3.750763 0.361896 H 1.387729 6.553495 -1.218501 H -0.172253 5.758036 -0.890138 H 0.900278 6.196303 0.461129 53 scf done: -1647.111569 EtOH_TSdeact N -2.937817 -0.078920 -1.860472 C -2.581217 -1.059952 -0.976995 N -3.571505 -1.999912 -1.078534 C -4.525585 -1.609527 -2.007875 C -4.128766 -0.399495 -2.493351 Au -0.970255 -1.053714 0.147713 O -0.099415 -0.900797 2.355779 C -0.931208 -0.293585 3.368161 C -0.266058 -0.351950 4.736958 H -0.040312 -1.391290 5.016306 C -3.599937 -3.251037 -0.331551 C -2.175583 1.151265 -2.083525 O 1.351598 -0.971504 -0.074610 S 1.904420 0.415777 0.139912 O 1.849104 0.773021 1.583645 C 3.638837 0.262439 -0.280974 C 4.555360 -0.192265 0.672721 C 5.898920 -0.332482 0.323401 C 6.351605 -0.027214 -0.971288 C 5.414123 0.435192 -1.907919 C 4.066456 0.581874 -1.572517 C 7.801727 -0.208781 -1.346726 O 1.325615 1.416581 -0.766281 H 0.673141 0.220535 4.741178 H -0.930186 0.079210 5.502779 H -4.586236 0.251643 -3.229050 H -5.389172 -2.219761 -2.245102 H -2.591472 1.981154 -1.493415 H -2.206938 1.403012 -3.151434 H -1.135299 0.983355 -1.775505 H -3.428245 -4.105246 -1.001820 H -4.569874 -3.367347 0.171127 H -2.799169 -3.210549 0.416451 H 4.213620 -0.416540 1.683771 H 6.613702 -0.679286 1.074497 H 5.746201 0.693871 -2.916895 H 3.343817 0.958168 -2.297404 H 8.007618 -1.253952 -1.632069 H 8.078351 0.424944 -2.201209 H 8.468792 0.035579 -0.507175 H -1.164534 0.749211 3.090873 H 0.698549 -0.304415 2.202120 H -1.873643 -0.861215 3.365498 C -1.923030 4.329925 0.178590 C -3.138096 4.336547 0.215584 C -4.595209 4.367041 0.283398 C -0.464989 4.338715 0.147835 H -0.045517 3.345157 -0.078244 H -0.091257 5.040419 -0.614553 H -0.055442 4.654630 1.120083 H -5.037996 4.685926 -0.673939 H -5.010544 3.376464 0.529487 H -4.942597 5.070472 1.056937 53 scf done: -1647.110828 EtOH_TSpreeq N 3.927225 -1.212174 -1.108738 C 2.810642 -0.438767 -0.940661 N 2.942729 0.569517 -1.850834 C 4.116974 0.429180 -2.569899 C 4.737204 -0.694957 -2.109270 Au 1.283788 -0.685025 0.309596 C 1.205542 -0.402172 2.846525 C 0.527618 -1.416720 2.726442 C -0.328825 -2.597966 2.707431 C 1.958512 1.641908 -2.040067 C 4.210917 -2.426150 -0.355011 O -1.031913 -0.711927 0.313813 S -1.639668 0.348923 -0.579811 O -1.175137 0.260413 -1.968877 C -3.382506 -0.074656 -0.570994 C -3.897591 -0.910445 -1.566266 C -5.248284 -1.263274 -1.539324 C -6.105152 -0.791453 -0.531732 C -5.564841 0.048638 0.455548 C -4.216307 0.409289 0.441782 C -7.571593 -1.147752 -0.529998 O -1.543972 1.692314 0.032596 C 1.943707 0.812788 3.189326 O 0.738778 3.043307 0.851984 C 0.286267 4.331929 1.279448 C -0.251430 5.186007 0.133309 H -1.117560 4.699825 -0.339357 H -0.570384 6.174550 0.502040 H 0.521406 5.337833 -0.635353 H 4.410150 1.133048 -3.339972 H 5.668986 -1.163139 -2.403875 H 0.969464 1.203758 -2.237187 H 2.276311 2.249985 -2.895617 H 1.896249 2.266982 -1.137451 H 3.524501 -2.457035 0.499757 H 5.248875 -2.408974 0.003994 H 4.053788 -3.316879 -0.980085 H 3.024454 0.681773 3.027278 H 1.605519 1.664274 2.574676 H 1.783031 1.056630 4.251773 H -0.742140 -2.781776 3.711743 H -1.161657 -2.446606 2.005426 H 0.226327 -3.497244 2.399311 H -3.805368 1.071978 1.204414 H -6.213099 0.430905 1.248731 H -5.646639 -1.916139 -2.320763 H -3.238353 -1.267443 -2.358571 H -8.154892 -0.424164 -1.123690 H -7.745089 -2.141955 -0.966557 H -7.985774 -1.142825 0.488493 H -0.488273 4.226820 2.063687 H -0.057771 2.530520 0.552045 H 1.156543 4.822721 1.745355 53 scf done: -1174.152242 I_1 C -6.367323 -1.738146 1.265304 C -6.276545 -2.359461 0.055834 N -5.146160 -1.855110 -0.567783 C -4.523705 -0.931029 0.221084 N -5.290098 -0.870049 1.349323 C -4.694772 -2.259486 -1.897990 Au -2.837793 0.142348 -0.208017 C -1.185311 1.295397 -0.697047 C -1.438607 2.580090 -1.444642 C -5.022394 -0.004793 2.496122 C 0.001896 0.850320 -0.329824 C 0.575707 -0.357258 0.317987 H -7.096968 -1.839295 2.060528 H -6.912002 -3.106519 -0.405824 H -2.060447 2.382480 -2.329869 H -0.523497 3.088218 -1.783052 H -2.017697 3.278269 -0.819960 H -0.247650 -1.047519 0.540970 H 1.095257 -0.131948 1.263225 H 1.281177 -0.888481 -0.343880 H -4.882367 -0.610576 3.401417 H -5.857717 0.692133 2.646689 H -4.107552 0.561647 2.288774 H -3.771254 -1.715027 -2.125166 H -5.458600 -2.011959 -2.647229 H -4.498493 -3.339782 -1.917044 O 1.253041 1.815054 -0.750254 H 2.111638 1.298032 -0.782694 C 1.598103 2.956190 0.135539 H 0.694899 3.216620 0.696450 H 1.881481 3.769298 -0.545320 C 2.758375 2.521732 1.020102 H 2.418895 1.879647 1.854008 H 3.259965 3.409477 1.444676 O 3.622664 1.793497 0.148022 C 4.756022 1.194217 0.812077 H 5.349072 1.981788 1.306639 H 4.411000 0.478105 1.579001 C 5.597805 0.484324 -0.239310 H 5.947157 1.211884 -0.998851 H 4.989572 -0.283030 -0.762581 O 6.682170 -0.106497 0.448257 C 7.582047 -0.790587 -0.430889 H 7.993075 -0.091619 -1.183631 H 7.055425 -1.602789 -0.967560 C 8.709451 -1.370452 0.411176 H 8.295079 -2.056114 1.178040 H 9.243462 -0.556171 0.941300 O 9.575595 -2.057631 -0.476276 C 10.694893 -2.627971 0.194284 H 11.304433 -1.850993 0.692864 H 11.303518 -3.129948 -0.567971 H 10.376947 -3.369110 0.951775 53 scf done: -1174.164746 I_2 C -5.751227 0.780502 0.263086 C -5.867207 -0.442525 -0.326229 N -4.579548 -0.926091 -0.497410 C -3.654079 -0.036355 -0.030442 N -4.395318 1.011783 0.436239 C -4.263341 -2.218301 -1.101974 Au -1.616645 -0.248547 -0.047027 C 0.432362 -0.528235 -0.141599 C 1.007822 -0.909730 -1.483919 C -3.842257 2.220898 1.040512 C 1.146910 -0.373991 0.965885 C 0.860799 0.049629 2.361985 H -6.508125 1.493297 0.569765 H -6.744777 -1.000494 -0.632177 H 0.568364 -1.855723 -1.838433 H 2.104051 -1.011396 -1.508517 H 0.732293 -0.153153 -2.234060 H -0.220905 0.194987 2.472507 H 1.367915 0.997704 2.602532 H 1.182591 -0.699981 3.103301 H -4.210701 2.332433 2.069195 H -4.127555 3.103142 0.451661 H -2.750756 2.125848 1.051005 H -3.177062 -2.356414 -1.059204 H -4.594597 -2.238500 -2.149033 H -4.757366 -3.025305 -0.544649 O 2.692794 -0.689805 0.930445 C 2.975144 -2.142252 0.942130 H 2.369956 -2.607149 0.153639 H 2.647055 -2.496893 1.928053 C 4.445883 -2.393411 0.710841 H 4.629412 -3.478845 0.812721 H 5.059606 -1.880370 1.469921 O 4.752930 -1.966021 -0.615709 C 5.896219 -1.121688 -0.757970 H 6.820945 -1.625087 -0.417519 H 5.977077 -0.948055 -1.839691 C 5.764058 0.206216 -0.025690 H 6.588697 0.866562 -0.346331 H 5.841452 0.094280 1.072201 C 4.451806 2.207087 0.039103 H 5.411267 2.680848 -0.228015 H 4.318019 2.275323 1.133472 C 3.334910 2.920531 -0.683650 H 3.440441 2.778408 -1.777813 H 3.425941 4.006350 -0.473493 C 0.983563 3.031362 -0.878178 H 0.080671 2.518886 -0.522558 H 1.052180 2.921992 -1.976122 H 0.924455 4.107487 -0.631415 O 2.092203 2.413694 -0.227043 H 3.266652 -0.145575 0.264769 O 4.498781 0.812428 -0.362156 53 scf done: -1174.164622 I_3 C 5.951120 0.691554 -0.854052 C 6.025260 -0.653186 -0.646900 N 4.754040 -1.071252 -0.285003 C 3.880708 -0.021674 -0.259906 N 4.636401 1.059552 -0.613648 C 4.404982 -2.454722 0.030330 Au 1.889985 -0.055219 0.219471 C -0.102661 -0.075984 0.778268 C -0.383891 0.179909 2.238976 C 4.135511 2.428039 -0.718451 C -1.037390 -0.321124 -0.138687 C -0.984314 -0.587547 -1.604434 H 6.712369 1.405600 -1.146799 H 6.863528 -1.336045 -0.724906 H 0.062959 -0.613447 2.859407 H -1.451556 0.245398 2.504318 H 0.103066 1.113253 2.560223 H 0.061345 -0.561997 -1.935010 H -1.544682 0.168927 -2.178093 H -1.404246 -1.574259 -1.859644 H 4.286259 2.808396 -1.737653 H 4.658147 3.077687 -0.003448 H 3.064446 2.416050 -0.486122 H 3.342490 -2.484916 0.297084 H 5.005239 -2.811030 0.878172 H 4.583556 -3.098189 -0.841690 O -2.528541 -0.366118 0.274197 C -2.972976 -1.466344 1.167015 H -3.456209 -1.004315 2.038448 H -2.053716 -1.978247 1.476436 C -3.930804 -2.424899 0.479830 H -3.884270 -3.377701 1.041973 H -3.591219 -2.635053 -0.549331 O -5.264048 -1.938313 0.525806 C -5.949383 -1.807692 -0.721216 H -5.936071 -2.755128 -1.292925 H -6.990041 -1.590595 -0.442855 C -5.404896 -0.686729 -1.596546 H -6.057722 -0.571669 -2.484508 H -4.384752 -0.920842 -1.963091 C -4.740976 1.604538 -1.439460 H -5.414887 2.105769 -2.161901 H -3.838433 1.281334 -1.995971 C -4.366548 2.589372 -0.356826 H -5.244523 2.806512 0.275297 H -3.997667 3.530227 -0.799718 C -3.015775 2.867139 1.608412 H -2.186522 2.398051 2.148298 H -3.894351 2.954205 2.267587 H -2.709384 3.867467 1.264856 O -5.372304 0.500529 -0.811497 H -2.936218 0.592523 0.441891 O -3.317187 2.031691 0.474485 16 NHC_Au_opt N -0.489841 0.548597 -4.167478 C 0.431659 -0.484356 -4.159444 C 0.694733 -0.778708 -2.857060 N -0.068195 0.077510 -2.081795 C -0.791098 0.887119 -2.891446 C -0.076856 0.076719 -0.615089 Au -2.046855 2.295329 -2.319467 C -1.029405 1.164345 -5.384455 H 0.818000 -0.916949 -5.073393 H 1.353161 -1.517785 -2.418962 H -1.519046 0.398885 -5.995460 H -0.217685 1.633316 -5.950731 H -1.760970 1.924339 -5.096927 H -0.737211 0.876450 -0.268946 H 0.937644 0.254235 -0.243232 H -0.446681 -0.887236 -0.249699 21 NHC_BF4_opt B -3.462202 3.786411 -0.019350 F -3.031446 5.045431 0.297711 F -2.620783 2.778507 0.458776 F -4.786337 3.545384 0.222244 F -3.312417 3.690965 -1.592021 N -0.425696 0.573347 -4.253138 C 0.479761 -0.474977 -4.275584 C 0.696605 -0.836409 -2.982107 N -0.079709 -0.003695 -2.194335 C -0.777729 0.871736 -2.971354 C -0.138088 -0.055457 -0.732350 Au -2.009854 2.244385 -2.325388 C -0.932861 1.260621 -5.438133 H 0.886956 -0.869586 -5.196821 H 1.329770 -1.606317 -2.561981 H -1.466538 0.553217 -6.083470 H -0.103459 1.714960 -5.992435 H -1.621533 2.042082 -5.103558 H -0.836152 0.713643 -0.386850 H 0.855620 0.139192 -0.313001 H -0.491092 -1.041296 -0.408857 21 NHC_ClO4_opt O -4.778425 3.447799 -2.375898 O -4.305511 5.835826 -2.250661 Cl -4.222221 4.546276 -1.568877 O -2.654940 4.260965 -1.379530 O -4.785001 4.588209 -0.221046 N -0.888922 0.558732 -4.208307 C -0.233617 -0.655008 -4.328897 C 0.051919 -1.075707 -3.067279 N -0.435661 -0.110485 -2.202472 C -1.020916 0.908132 -2.896594 C -0.343660 -0.178852 -0.746058 Au -1.880034 2.527862 -2.171158 C -1.379704 1.352830 -5.332802 H -0.028605 -1.111065 -5.288191 H 0.553903 -1.968020 -2.717958 H -2.138617 0.789870 -5.888489 H -0.548688 1.612715 -5.998802 H -1.827507 2.266220 -4.929969 H -0.820282 0.717314 -0.337383 H 0.707410 -0.209675 -0.435937 H -0.864748 -1.070573 -0.378400 20 NHC_NO3_opt N -3.634172 4.657406 -1.559076 O -2.462008 5.046258 -1.696196 O -4.589514 5.354219 -1.233249 O -3.906186 3.343056 -1.786019 N -0.298110 0.809193 -4.117640 C 0.777898 -0.062190 -4.086654 C 0.994968 -0.372502 -2.780506 N 0.046937 0.316440 -2.042411 C -0.762327 1.053718 -2.857703 C -0.072475 0.259613 -0.587873 Au -2.259870 2.233160 -2.327883 C -0.856205 1.393930 -5.334082 H 1.292555 -0.382529 -4.982668 H 1.734178 -1.015387 -2.321575 H -1.192259 0.600655 -6.012239 H -0.103360 2.014463 -5.834391 H -1.708715 2.016281 -5.045415 H -0.893127 0.920974 -0.293659 H 0.858803 0.600561 -0.120619 H -0.293857 -0.765403 -0.267326 31 NHC_NTf2_opt C 14.264097 0.643692 4.544422 C 15.147996 1.280810 5.359329 N 14.411772 1.843157 6.388466 C 13.085800 1.570559 6.233601 N 13.006323 0.830162 5.092738 C 14.978057 2.629254 7.483999 Au 11.596341 2.129847 7.414824 C 11.765381 0.299260 4.529811 H 14.422464 0.080871 3.634268 H 16.223279 1.379758 5.294228 H 11.799105 -0.796395 4.514748 H 11.624199 0.679262 3.511487 H 10.934815 0.630809 5.160355 H 14.166322 2.899250 8.166309 H 15.443618 3.540502 7.090461 H 15.724972 2.034811 8.022415 S 10.371226 3.107783 10.244838 S 8.489066 2.785547 8.016853 F 11.008847 0.525167 10.626111 F 10.494326 1.638044 12.440701 F 8.917587 0.989893 11.068930 F 9.339444 4.788036 6.439368 F 8.495729 5.463952 8.340799 F 7.175492 4.710895 6.766615 O 11.797608 3.365852 10.302227 O 9.400401 3.994039 10.840351 O 7.448478 2.671028 9.010108 O 8.510993 1.970922 6.816746 N 10.024632 2.719836 8.661605 C 10.173418 1.446886 11.147393 C 8.376457 4.564037 7.356876 23 NHC_OAc_opt C 0.714414 -2.500236 6.712473 N -0.541916 -2.751221 6.238537 C -0.862857 -4.091193 6.376662 C 0.211925 -4.697167 6.949770 N 1.167057 -3.712495 7.148311 C -1.420915 -1.735478 5.659350 C 2.479728 -3.933533 7.745301 Au 1.593974 -0.731815 6.735631 O 2.480300 1.114451 6.746642 C 1.667202 2.077109 6.354198 O 0.486916 1.925699 6.021933 C 2.333405 3.446248 6.310837 H -1.815341 -4.496172 6.061728 H 0.373533 -5.729602 7.229656 H -2.364138 -1.696687 6.216720 H -1.623060 -1.969645 4.607251 H -0.914839 -0.765956 5.728245 H 2.999656 -2.970591 7.765944 H 3.053977 -4.648976 7.144183 H 2.371605 -4.315210 8.767837 H 2.737103 3.603759 5.300054 H 1.589225 4.226704 6.503045 H 3.163159 3.515795 7.023215 24 NHC_OMs_opt S -3.094049 3.890940 0.015756 O -3.263239 3.668019 -1.519843 O -2.024648 4.842220 0.301549 O -3.069112 2.610276 0.729797 C -4.655381 4.698678 0.390339 H -4.645833 4.921468 1.463074 H -5.474199 4.015446 0.142793 H -4.718347 5.622752 -0.193718 N -0.399921 0.605658 -4.270464 C 0.456382 -0.482633 -4.325155 C 0.585064 -0.945454 -3.052655 N -0.195217 -0.132492 -2.247742 C -0.811272 0.833610 -2.989415 C -0.328959 -0.277577 -0.797935 Au -2.008734 2.232520 -2.289959 C -0.807574 1.401227 -5.423985 H 0.895387 -0.830738 -5.250575 H 1.159592 -1.772876 -2.658129 H -1.371759 0.782196 -6.132024 H 0.074562 1.820507 -5.922273 H -1.443690 2.214276 -5.061265 H -1.041549 0.473260 -0.441015 H 0.641558 -0.116337 -0.314054 H -0.700868 -1.280190 -0.557084 24 NHC_OTf_opt C 14.097395 2.307960 4.277048 C 15.012605 2.389104 5.280020 N 14.320257 2.240527 6.469871 C 12.988605 2.068220 6.232026 N 12.863287 2.110929 4.875068 C 14.934611 2.261359 7.797884 Au 11.590586 1.826547 7.595188 C 11.601850 1.975670 4.151655 H 14.218464 2.373498 3.204040 H 16.083614 2.538059 5.247232 H 11.652362 1.123432 3.463894 H 11.389486 2.892531 3.589105 H 10.809289 1.806582 4.886710 H 14.143585 2.145774 8.545562 H 15.448907 3.216327 7.955345 H 15.649434 1.435581 7.891913 F 10.008964 3.711176 12.195162 C 9.778242 3.397902 10.904536 F 10.337164 4.358146 10.129216 F 8.447661 3.406670 10.692239 O 11.953169 1.878315 10.707057 O 10.127023 1.563219 9.037723 O 9.778122 0.783130 11.349016 S 10.518330 1.705870 10.515314 34 NHC_OTs_opt C -2.346745 -10.328209 10.466651 C -1.690174 -10.114982 9.253047 C -1.579774 -11.143783 8.316762 C -2.137337 -12.390261 8.600199 C -2.801865 -12.629883 9.810937 C -2.898433 -11.579653 10.735627 S -0.964907 -8.514653 8.900113 O 0.067699 -8.711022 7.887598 C -3.365658 -13.994036 10.128004 O -2.193963 -7.763775 8.305182 Au -1.947682 -5.724946 8.205268 C -1.691011 -3.772331 8.134757 N -2.371754 -2.838059 7.409810 C -1.861401 -1.570276 7.639539 C -0.839616 -1.712972 8.525861 N -0.747746 -3.062913 8.820422 C -3.483550 -3.136681 6.512645 C 0.235448 -3.651010 9.730250 O -0.566893 -7.911996 10.174779 H -0.179335 -0.977001 8.964929 H -2.262207 -0.687039 7.160473 H 0.148347 -3.189838 10.720828 H 1.247940 -3.498523 9.338257 H 0.033772 -4.724282 9.807058 H -3.639760 -4.219631 6.522630 H -3.243262 -2.810912 5.493586 H -4.394079 -2.631548 6.856616 H -2.408124 -9.519400 11.193133 H -3.410328 -11.746177 11.684947 H -2.049974 -13.194294 7.867577 H -1.048881 -10.961656 7.383827 H -3.662998 -14.526932 9.216166 H -2.617343 -14.616573 10.642096 H -4.240068 -13.923683 10.787147 38 NHC_PFHp_opt C -2.538848 5.066274 -1.765441 C -3.470693 6.296291 -1.479332 C -2.977481 7.132108 -0.244132 F -4.764600 5.929393 -1.238704 F -3.464761 7.103834 -2.585395 C -4.046005 8.142214 0.332344 F -1.873948 7.845349 -0.586698 F -2.653507 6.258466 0.750512 C -3.422008 9.260926 1.258801 F -4.962562 7.453835 1.063251 F -4.677121 8.759697 -0.699491 C -4.479581 9.978870 2.183327 F -2.832747 10.202355 0.476761 F -2.480155 8.703410 2.063341 C -3.992080 11.348287 2.788319 F -4.783153 9.165883 3.224469 F -5.609966 10.235240 1.473764 F -2.787375 11.207770 3.373358 F -4.881491 11.743607 3.720957 F -3.915177 12.300288 1.845135 O -1.333280 5.275794 -1.831296 O -3.204097 3.968565 -1.929373 N -1.340173 -0.567927 -2.937958 C -0.248108 -1.378730 -3.201400 C 0.850197 -0.576214 -3.186018 N 0.406608 0.706778 -2.913447 C -0.948478 0.725964 -2.757830 C 1.271603 1.882100 -2.809045 Au -2.049335 2.314712 -2.354618 C -2.721484 -1.035006 -2.859568 H -0.342574 -2.442469 -3.374315 H 1.895163 -0.807768 -3.343651 H -2.824209 -1.775311 -2.057320 H -3.023301 -1.481171 -3.814539 H -3.355824 -0.170268 -2.642654 H 0.646496 2.746804 -2.564207 H 1.781250 2.058004 -3.763570 H 2.013058 1.730369 -2.016128 31 NHC_PTM_opt C -5.981059 6.970479 0.491447 C -6.312974 7.268514 -0.836131 C -5.074088 5.946476 0.797082 C -5.747329 6.552996 -1.900391 C -4.519208 5.244483 -0.263409 C -4.849407 5.542509 -1.587454 C -3.531421 4.113661 -0.287792 C -4.074532 4.605066 -2.468211 N -3.316027 3.789867 -1.627648 O -4.091002 4.555799 -3.693556 O -3.004574 3.569063 0.676390 H -5.997462 6.776744 -2.936779 H -4.807630 5.706971 1.825811 H -7.021602 8.070392 -1.041742 H -6.436425 7.545658 1.297203 N -0.515121 0.564213 -4.188352 C 0.397235 -0.477810 -4.227373 C 0.681110 -0.799838 -2.936384 N -0.063696 0.053369 -2.138324 C -0.809817 0.904973 -2.900127 C -0.059508 0.043609 -0.677245 Au -2.050483 2.330472 -2.271598 C -1.082604 1.219283 -5.364721 H 0.762836 -0.896672 -5.155479 H 1.340188 -1.553294 -2.526037 H -1.612363 0.485996 -5.984191 H -0.287542 1.693223 -5.952776 H -1.786430 1.983548 -5.019972 H -0.721156 0.844246 -0.331509 H 0.955946 0.220250 -0.303415 H -0.427061 -0.920289 -0.305360 23 NHC_TFA_opt N 1.307758 -3.636073 7.005003 C 0.684120 -2.482447 6.627517 N -0.562355 -2.873034 6.233783 C -0.711923 -4.243569 6.364354 C 0.464884 -4.724290 6.848364 Au 1.401183 -0.642887 6.616584 O 2.179412 1.261543 6.635077 C 1.566710 2.121444 5.877693 C 2.216615 3.541060 6.002451 F 3.568554 3.497661 6.100645 C -1.600681 -1.965203 5.748035 C 2.683282 -3.714407 7.488733 O 0.590855 1.975440 5.154922 F 1.911921 4.321340 4.942999 F 1.746270 4.166482 7.119793 H -1.629765 -4.754620 6.105885 H 0.769035 -5.734033 7.089697 H -2.455231 -1.968280 6.435160 H -1.928122 -2.274032 4.748708 H -1.175150 -0.957905 5.696845 H 3.072049 -2.693951 7.559083 H 3.298513 -4.292301 6.788579 H 2.707217 -4.186504 8.477805 4 NO3_opt N 0.000000 0.000000 0.000000 O 1.273324 0.000000 0.000000 O -0.636662 -1.102731 0.000000 O -0.636662 1.102731 0.000000 15 NTf2_opt S 10.360994 3.081043 10.162584 S 8.385610 2.675699 8.141954 F 10.926625 0.499785 10.763962 F 10.627855 1.802231 12.496821 F 8.905921 1.115932 11.332251 F 9.432626 4.199285 6.161754 F 8.741998 5.350301 7.889171 F 7.289281 4.481142 6.501400 O 11.802350 3.272604 10.117021 O 9.529101 4.063605 10.840337 O 7.308399 2.933834 9.085134 O 8.212073 1.657135 7.117962 N 9.875201 2.557802 8.726575 C 10.188570 1.529154 11.240389 C 8.480615 4.271030 7.120521 7 OAc_opt O -3.509092 -0.375287 5.313827 C -4.456326 -0.693415 4.538651 C -5.499702 0.454468 4.277640 O -4.680829 -1.791057 3.953949 H -6.287622 0.144566 3.575518 H -5.960003 0.754446 5.232824 H -4.981399 1.342122 3.881062 8 OMs_opt S 0.053372 0.483491 0.683749 O 1.528019 0.394126 0.568313 O -0.485670 1.858213 0.559464 O -0.518689 -0.296739 1.806212 C -0.562433 -0.372251 -0.811895 H -1.659390 -0.351196 -0.799105 H -0.200091 -1.407843 -0.796067 H -0.180615 0.152540 -1.696653 8 OTf_opt F 9.757438 2.648203 12.716203 C 9.441416 2.923582 11.417324 F 9.344743 4.281461 11.318964 F 8.187877 2.426934 11.207019 O 11.945531 2.879291 10.623060 O 10.159784 2.624888 8.907913 O 10.631479 0.769066 10.498123 S 10.708995 2.206162 10.204276 18 OTs_opt C -2.564709 -10.505870 10.400722 C -1.745934 -10.148582 9.326050 C -1.507832 -11.084734 8.314817 C -2.074620 -12.358316 8.384206 C -2.895727 -12.729849 9.459143 C -3.129296 -11.781901 10.464815 S -0.961489 -8.502669 9.262920 O -1.861147 -7.642238 10.059176 C -3.539969 -14.097036 9.510804 O 0.364694 -8.725078 9.876600 O -0.912419 -8.182360 7.821047 H -0.882363 -10.792675 7.470929 H -1.879157 -13.079885 7.586253 H -3.767009 -12.047609 11.312323 H -2.757067 -9.762990 11.175100 H -3.725637 -14.413636 10.546424 H -4.510604 -14.106605 8.988456 H -2.907276 -14.857389 9.032069 54 PFHp_DC N -3.962864 1.477322 0.056501 C -4.377449 0.323406 -0.535461 N -5.411117 0.692223 -1.345399 C -5.634866 2.057084 -1.257512 C -4.724135 2.549588 -0.373845 Au -3.591268 -1.467077 -0.271900 O -2.688114 -3.321607 -0.024753 C -3.341740 -4.359176 0.727059 C -6.161791 -0.216429 -2.205164 C -2.886755 1.567215 1.049203 O -0.358994 -3.043440 0.697347 C 0.015006 -1.834542 0.835235 C 1.529973 -1.678679 1.247399 F 2.195079 -2.872428 1.234689 O -0.616918 -0.777086 0.724791 F 1.585187 -1.186500 2.526851 C 2.306406 -0.694617 0.302947 F 1.954098 0.588863 0.588692 F 1.951261 -0.974254 -0.982442 C 3.879858 -0.789952 0.397188 F 4.301895 -1.892939 -0.275868 F 4.242350 -0.901452 1.701405 C 4.629710 0.464054 -0.206105 F 4.558817 1.491086 0.681398 F 4.021632 0.839841 -1.361658 C 6.150844 0.197731 -0.529653 F 6.242052 -0.510273 -1.681614 F 6.716990 -0.515953 0.478497 C 7.014748 1.501085 -0.714675 F 8.220145 1.149422 -1.204400 F 7.200475 2.135575 0.453821 F 6.425189 2.343631 -1.584996 C -2.857059 5.698982 0.321440 C -1.843385 5.558362 -0.718111 C -3.689833 5.834221 1.193843 C -4.672686 6.027554 2.254682 H -6.405425 2.555638 -1.830052 H -4.537285 3.560974 -0.027958 H -6.037856 0.068484 -3.257015 H -7.225992 -0.192821 -1.941249 H -5.767016 -1.225334 -2.051563 H -2.157282 0.769748 0.871670 H -3.302075 1.465336 2.059395 H -2.405828 2.545801 0.955041 H -2.715424 -5.261067 0.698559 H -3.504184 -4.063989 1.774146 H -4.308964 -4.580175 0.260296 H -1.638248 -3.175857 0.322862 H -2.126921 4.799074 -1.460710 H -1.693927 6.506443 -1.253482 H -0.875520 5.260509 -0.291335 H -4.777915 7.093271 2.502051 H -5.665567 5.657178 1.962002 H -4.377537 5.501129 3.173357 54 scf done: -2428.599144 PFHp_I N 6.817097 -2.309704 0.243727 C 6.745567 -0.991881 -0.117237 N 8.053273 -0.616231 -0.261028 C 8.914227 -1.671332 0.002599 C 8.132790 -2.741428 0.321909 Au 5.057303 0.149167 -0.382759 C 3.359747 1.262067 -0.696994 C 2.908990 1.449996 -2.131108 C 8.480970 0.724451 -0.647561 C 5.653120 -3.149429 0.511007 C 2.651536 1.777668 0.327089 O 1.402402 2.428672 0.030482 C 1.173723 3.701321 0.662341 C 2.949318 1.690985 1.796524 O -0.640580 0.843191 -0.015095 C -1.121654 0.571647 1.185095 O -0.727294 0.964823 2.262762 C -2.347176 -0.405860 1.077722 F -1.971649 -1.537885 0.407964 C -3.577313 0.241842 0.341693 F -3.684454 1.532138 0.777523 F -2.733493 -0.760629 2.332293 C -4.955739 -0.483186 0.602588 F -4.763478 -1.827917 0.537255 F -3.340614 0.250790 -0.996846 C -6.084579 -0.099393 -0.437267 F -6.035526 1.237896 -0.680111 F -5.392838 -0.158763 1.848949 C -7.542831 -0.449245 0.054829 F -7.547927 -1.681131 0.632486 F -5.851402 -0.764949 -1.600315 C -8.630827 -0.464483 -1.084349 F -8.466730 -1.519661 -1.901910 F -7.932182 0.472047 0.972899 F -8.578638 0.668468 -1.812642 F -9.849863 -0.554230 -0.514297 H 0.261467 4.111720 0.209989 H 2.018279 4.378203 0.460015 H 0.181356 1.472642 0.055791 H 9.992325 -1.575124 -0.057213 H 8.399509 -3.756183 0.594455 H 2.094040 1.275503 2.355115 H 3.179942 2.675437 2.238326 H 3.825261 1.047421 1.948548 H 3.743073 1.804461 -2.757574 H 2.074609 2.160747 -2.229618 H 2.586239 0.490199 -2.568456 H 9.021534 0.691725 -1.603825 H 9.131190 1.153910 0.127148 H 7.581446 1.342273 -0.756309 H 4.757466 -2.533080 0.367700 H 5.681769 -3.521916 1.544330 H 5.629133 -3.999228 -0.185174 H 1.025562 3.597172 1.748080 54 scf done: -2428.591005 PFHp_IC C 6.699808 0.123438 1.058322 C 6.664633 1.061239 0.068715 N 5.398677 1.003765 -0.489833 C 4.640206 0.052545 0.131807 N 5.457037 -0.485931 1.082853 C 4.927905 1.879070 -1.561799 Au 2.754396 -0.405552 -0.236613 O 0.768880 -0.747494 -0.657886 C 0.170782 -1.837120 -0.313314 C -1.334259 -1.828340 -0.777567 F -1.929217 -3.004537 -0.435699 C 5.062453 -1.531998 2.031046 O 0.594024 -2.828720 0.276781 F -1.383871 -1.710443 -2.141717 C -2.162058 -0.656091 -0.134869 F -1.854749 0.511931 -0.761809 F -1.793934 -0.559656 1.177253 C -3.729039 -0.846971 -0.190766 F -4.097568 -1.758760 0.748809 F -4.073080 -1.314795 -1.420519 C -4.542493 0.485205 0.066321 F -4.497865 1.250414 -1.058024 F -3.965773 1.174987 1.087388 C -6.056300 0.241637 0.441997 F -6.131084 -0.163356 1.735734 F -6.578373 -0.727523 -0.357270 C -6.976802 1.511463 0.294299 F -8.176301 1.242190 0.849065 F -7.169560 1.827281 -0.998760 F -6.437467 2.571217 0.929810 O 3.130523 -3.831358 0.888004 C 3.256505 -5.031940 0.130087 C 2.789042 4.557976 0.239920 C 3.711549 5.339558 0.116748 C 4.795403 6.306578 -0.017733 C 1.666916 3.639926 0.395776 H 7.497448 -0.165529 1.732433 H 7.424518 1.747305 -0.286143 H 4.512456 -1.087870 2.872181 H 5.971349 -2.016070 2.408781 H 4.430305 -2.281008 1.529944 H 4.035644 1.426389 -2.008842 H 5.711369 1.975431 -2.324612 H 4.667694 2.870061 -1.161136 H 2.493989 -5.779363 0.413730 H 3.181250 -4.852387 -0.958027 H 4.249117 -5.455451 0.341719 H 2.238885 -3.445781 0.704077 H 1.985380 2.587051 0.318361 H 1.184977 3.767687 1.377505 H 0.901294 3.810518 -0.376661 H 4.511807 7.279671 0.413258 H 5.706323 5.969010 0.501699 H 5.055578 6.477067 -1.074490 54 scf done: -2428.575238 PFHp_RC C -4.328081 -4.214223 0.413471 C -3.375363 -4.175187 -0.561907 N -3.116228 -2.841720 -0.824172 C -3.890372 -2.040580 -0.039893 N -4.637169 -2.898957 0.717243 C -2.172929 -2.370628 -1.845477 Au -3.910303 -0.018605 0.007409 C -3.895701 2.136723 -0.570463 C -3.737910 2.504864 -1.974787 C -5.599141 -2.492730 1.737009 C -3.906734 2.103457 0.671110 C -3.837707 2.501550 2.079657 O -1.180817 0.558026 -1.217010 C -0.387535 1.058620 -0.384774 O -0.345635 2.196513 0.137475 C 0.754193 0.094080 0.153203 F 0.601982 -0.077092 1.509688 C 2.200194 0.632941 -0.124528 F 2.228126 1.121801 -1.400830 F 0.667759 -1.159224 -0.415421 C 3.350002 -0.444904 -0.005194 F 3.130893 -1.214779 1.096213 F 2.487644 1.643136 0.739198 C 4.800062 0.173924 0.123705 F 4.926880 1.218051 -0.738008 F 3.330797 -1.245031 -1.108592 C 5.959313 -0.849961 -0.192183 F 5.688088 -2.050720 0.389354 F 4.972105 0.630605 1.394460 C 7.382779 -0.404224 0.313632 F 7.465598 -0.458306 1.655237 F 6.047135 -1.021329 -1.536916 F 7.669405 0.847621 -0.094223 F 8.305683 -1.245006 -0.200782 O -1.898614 4.428908 -0.078487 C -0.991751 5.524038 -0.081724 H -0.337580 5.529435 0.810228 H -1.583298 6.452496 -0.079248 H -1.358754 3.587688 -0.054647 H -4.797396 -5.052686 0.914725 H -2.863455 -4.975054 -1.084040 H -2.888969 1.947269 -2.398305 H -3.489477 3.578272 -1.996092 H -4.647772 2.314017 -2.561574 H -4.803648 2.377358 2.590770 H -3.543725 3.562760 2.100790 H -3.073757 1.926063 2.619641 H -5.210445 -2.713296 2.740942 H -6.548407 -3.023292 1.585180 H -5.761630 -1.413190 1.638709 H -1.813131 -1.360522 -1.588654 H -2.666657 -2.359017 -2.827427 H -1.318388 -3.057199 -1.874213 H -0.344017 5.531777 -0.978920 54 scf done: -2428.582960 PFHp_TC N 2.073459 2.754232 -0.665600 C 2.958157 1.932331 -0.031587 N 3.354022 2.629734 1.070359 C 2.729954 3.864577 1.123126 C 1.921817 3.943782 0.026391 Au 3.490742 0.016874 -0.562617 O 1.072409 -0.539258 -0.687703 C 0.647082 -1.309700 0.222285 O 1.219470 -1.779162 1.221675 C 4.293839 2.122468 2.072516 C 1.381964 2.418532 -1.911391 C 5.223960 -1.187947 -1.043784 C 4.217007 -1.940020 -1.081833 C 3.403651 -3.157177 -1.220416 C 6.626582 -0.753616 -1.113104 C -0.854156 -1.760057 -0.005887 C -1.855159 -0.550432 -0.016275 C -3.372039 -0.937234 0.195891 C -4.388532 0.197643 -0.230657 C -5.836984 0.012774 0.368945 C -6.954019 0.861019 -0.348233 F -6.586798 2.155232 -0.444229 F -1.258590 -2.626381 0.969341 F -0.950778 -2.416955 -1.209012 F -1.755437 0.115787 -1.202173 F -1.496508 0.301208 0.991088 F -3.578762 -1.217019 1.511414 F -3.655322 -2.044113 -0.541466 F -4.486425 0.213069 -1.588150 F -3.919325 1.405862 0.185965 F -5.825809 0.385103 1.674960 F -6.208937 -1.292733 0.283191 F -8.085972 0.789333 0.381878 F -7.214146 0.387561 -1.579848 O 3.060510 -0.734123 2.991069 C 2.635625 -1.226484 4.258499 H 2.899672 4.566501 1.930960 H 1.253036 4.728426 -0.307054 H 4.353224 2.851996 2.889257 H 5.288019 2.003914 1.621122 H 3.938819 1.153927 2.459985 H 1.021237 1.384487 -1.851582 H 2.062829 2.533264 -2.766289 H 0.529871 3.097810 -2.031725 H 6.758654 0.058338 -1.842394 H 6.977034 -0.390083 -0.136115 H 7.262870 -1.600843 -1.415786 H 4.040337 -4.012037 -1.495798 H 2.887956 -3.378758 -0.274724 H 2.630229 -3.026756 -1.990689 H 1.599968 -0.924643 4.499612 H 2.696554 -2.328527 4.316719 H 3.305896 -0.805140 5.022600 H 2.446499 -1.098684 2.301455 54 scf done: -2428.563435 PFHp_TS N -5.925700 -2.511625 0.025511 C -5.729643 -3.868307 -0.178413 C -4.401462 -4.035112 -0.439801 N -3.817902 -2.780512 -0.389421 C -4.750348 -1.826702 -0.102438 C -2.387659 -2.530179 -0.603751 Au -4.390451 0.152455 0.124252 C -3.813745 2.134627 0.557201 C -3.831621 2.689075 1.942345 C -7.213361 -1.897135 0.331925 C -3.272733 2.413610 -0.560915 C -2.997224 2.329821 -1.991266 O -0.768216 0.339098 -0.873233 C 0.048206 0.903350 -0.124536 C 1.233836 0.010064 0.432252 F 1.111481 -1.289276 0.000880 O 0.101891 2.094154 0.303639 F 1.187477 -0.016016 1.804740 C 2.648116 0.524146 -0.012064 F 2.990598 1.614665 0.725146 F 2.567801 0.890441 -1.327378 C 3.814179 -0.533963 0.116732 F 3.712646 -1.436477 -0.899080 F 3.691900 -1.192343 1.301559 C 5.263437 0.098060 0.065937 F 5.534068 0.676879 1.267681 F 5.308032 1.054441 -0.900162 C 6.403475 -0.948724 -0.244363 F 6.382085 -1.249975 -1.568839 F 6.193354 -2.087222 0.471419 C 7.858887 -0.451696 0.095975 F 8.745693 -1.333734 -0.412505 F 8.053288 -0.377668 1.424857 F 8.095680 0.757056 -0.450994 O -1.737506 3.837275 -0.057622 C -1.240674 4.829229 -0.950463 H -0.346568 5.311267 -0.519450 H -2.017687 5.594980 -1.091655 H -1.004502 3.102618 0.068716 H -6.537770 -4.588582 -0.124314 H -3.830091 -4.930538 -0.655814 H -2.038677 1.811669 -2.153984 H -2.962047 3.336147 -2.434595 H -3.803526 1.775186 -2.494553 H -4.863767 2.824644 2.296930 H -3.304939 3.652186 1.962003 H -3.333425 2.002332 2.642221 H -7.596266 -2.272489 1.290970 H -7.937192 -2.118429 -0.464305 H -7.060923 -0.813606 0.398153 H -2.189122 -1.450503 -0.611502 H -2.083206 -2.956428 -1.568329 H -1.804579 -2.994672 0.202261 H -0.961173 4.413069 -1.935631 54 scf done: -2428.571660 PFHp_TSdeact C -4.134062 1.806750 -0.151688 N -4.203675 3.052386 0.411692 C -5.257400 3.778722 -0.126526 C -5.859113 2.975012 -1.047062 N -5.160774 1.776535 -1.054662 C -3.290006 3.554140 1.431733 C -5.487544 0.618963 -1.885514 Au -2.858421 0.360000 0.236218 O -0.767495 -0.319744 -0.588192 C 0.039311 -1.187474 -0.161836 O -0.097290 -2.035910 0.754654 O -2.478682 -1.555895 1.505117 C -2.641508 -1.480897 2.927711 C 1.439778 -1.219780 -0.885350 C 2.584033 -0.676393 0.045533 C 3.922392 -0.292366 -0.699973 C 5.170540 -0.149904 0.260923 C 6.382294 0.631252 -0.382022 C 7.754322 0.438304 0.367676 F 7.618503 0.676607 1.687629 F 1.423278 -0.461111 -2.021778 F 1.739233 -2.504790 -1.245726 F 2.873192 -1.610545 0.990692 F 2.117150 0.446152 0.672131 F 3.745393 0.894706 -1.342749 F 4.210860 -1.252107 -1.618677 F 5.599742 -1.392584 0.610415 F 4.799137 0.517826 1.386705 F 6.104855 1.961127 -0.376874 F 6.565810 0.222491 -1.666421 F 8.648155 1.314298 -0.137039 F 8.236366 -0.804956 0.193941 C -5.100264 -3.369361 -0.307559 C -6.460381 -2.843072 -0.292851 C -7.600876 -2.423298 -0.274141 C -8.979634 -1.948096 -0.239411 H -5.478437 4.794305 0.180002 H -6.710079 3.153569 -1.693790 H -3.830817 3.745790 2.369180 H -2.811004 4.480809 1.087230 H -2.522645 2.790208 1.602101 H -4.558555 0.183205 -2.272291 H -6.110293 0.951731 -2.724687 H -6.026006 -0.142990 -1.302990 H -4.402206 -2.722098 0.247897 H -5.063251 -4.369485 0.152283 H -4.720721 -3.465802 -1.336974 H -9.647270 -2.702493 0.206165 H -9.076114 -1.028073 0.359014 H -9.357472 -1.730557 -1.251216 H -2.515011 -2.479965 3.375779 H -1.916945 -0.789284 3.389524 H -3.658904 -1.123678 3.136679 H -1.506491 -1.834300 1.274926 54 scf done: -2428.570253 PFHp_TSpreeq Au -2.951642 -0.669267 -0.209542 C -3.329697 -2.681273 -1.561070 C -4.182386 -3.658611 -0.874452 C -4.198097 -0.189135 1.278373 N -5.388681 0.469663 1.173059 C -5.939348 0.694712 2.424559 C -5.086042 0.152287 3.337946 N -4.025281 -0.384669 2.621795 C -5.942700 0.962518 -0.088309 C -2.870597 -1.040613 3.223362 C -2.615739 -2.093630 -2.372754 C -1.791296 -1.531985 -3.435803 O -3.651291 3.147459 -0.335030 C -3.412455 4.503287 -0.700458 H -6.876551 1.222030 2.557871 H -5.140706 0.104567 4.419138 H -6.997740 1.218179 0.069033 H -5.866907 0.171476 -0.844964 H -5.371150 1.845400 -0.415291 H -2.156830 -1.269834 2.423469 H -3.173347 -1.971022 3.724548 H -2.393607 -0.369792 3.950772 H -3.728273 -3.995311 0.068639 H -5.169013 -3.235707 -0.636061 H -4.329872 -4.540833 -1.517550 H -1.599700 -2.297139 -4.204761 H -2.292349 -0.678066 -3.916059 H -0.833606 -1.175163 -3.033210 H -2.784391 5.028520 0.041815 H -2.925627 4.591423 -1.688993 H -4.386843 5.011910 -0.749656 H -2.774055 2.688510 -0.284092 O -0.894107 -0.048974 -0.975465 C -0.490992 1.137137 -0.734963 C 1.031004 1.324284 -1.116941 F 1.422235 2.616586 -0.924316 O -1.085030 2.121156 -0.279795 F 1.203408 1.032559 -2.449306 C 1.982586 0.398507 -0.276609 F 1.903509 -0.878375 -0.742672 F 1.547841 0.417296 1.019601 C 3.503076 0.826422 -0.283086 F 3.665313 1.900869 0.536040 F 3.859372 1.177114 -1.547857 C 4.489439 -0.313271 0.197893 F 4.642347 -1.215866 -0.809128 F 3.954523 -0.948179 1.276117 C 5.918411 0.214437 0.611252 F 5.838444 0.794527 1.836716 F 6.347259 1.139061 -0.289654 C 7.027676 -0.901202 0.694248 F 8.130701 -0.371070 1.262169 F 7.357997 -1.354972 -0.527914 F 6.611978 -1.937589 1.450026 22 PFHp_opt C -3.618360 1.608213 0.182245 C -2.232857 2.313438 -0.252867 C -0.932137 1.545254 0.142558 F -2.091980 3.586016 0.272952 F -2.218151 2.457579 -1.630076 C 0.412358 2.370582 0.016345 F -0.774370 0.437864 -0.639942 F -1.018719 1.159335 1.448582 C 1.719589 1.483822 -0.020012 F 0.537107 3.219279 1.077651 F 0.404453 3.107117 -1.127918 C 3.045041 2.281399 0.294152 F 1.860050 0.932138 -1.257269 F 1.630689 0.483870 0.896014 C 4.366714 1.557953 -0.159189 F 3.147738 2.480794 1.632881 F 3.031447 3.488859 -0.332119 F 4.405450 0.289223 0.291549 F 5.424493 2.224854 0.359292 F 4.497274 1.551058 -1.496547 O -3.555271 0.362346 0.165129 O -4.522223 2.431795 0.409283 15 PTM_opt C -0.934180 1.386200 0.000000 C 0.465657 1.339101 0.000000 C -1.692642 0.202378 0.000000 C 1.142995 0.107217 0.000000 C -1.010424 -1.006174 0.000000 C 0.381652 -1.053120 0.000000 C -1.479546 -2.457893 0.000000 C 0.751745 -2.533237 0.000000 N -0.390831 -3.290110 0.000000 O 1.925548 -2.936597 0.000000 O -2.677909 -2.780878 0.000000 H 2.232958 0.056237 0.000000 H -2.783580 0.223779 0.000000 H 1.032455 2.272400 0.000000 H -1.437311 2.355318 0.000000 53 scf done: -1174.176813 RC_1 N -6.513514 0.322833 -0.034673 C -7.687927 -0.306427 -0.404535 C -7.352393 -1.568006 -0.802410 N -5.981023 -1.679916 -0.665632 C -5.449377 -0.516283 -0.191784 C -5.222336 -2.888508 -0.992142 Au -3.500336 -0.121897 0.196593 C -1.357740 0.486815 -0.010905 C -1.523679 0.118061 1.166995 O 2.268153 1.610149 -0.453465 C 2.961225 2.849290 -0.686647 C 4.318501 2.844572 -0.006883 O 5.031395 1.724931 -0.531154 C 6.299989 1.526791 0.098241 C 6.964644 0.320937 -0.551224 O 8.210576 0.129897 0.098802 C 8.943518 -0.971511 -0.435818 C 10.258698 -1.068004 0.324170 O 10.969436 -2.180273 -0.199287 C 12.231566 -2.355844 0.431956 C -6.443504 1.699197 0.459076 C -0.827802 0.973609 -1.284518 C -1.313110 -0.218077 2.580480 H -8.652280 0.186460 -0.355385 H -7.969036 -2.381957 -1.166499 H -0.917317 0.213549 -2.073615 H 0.243724 1.211918 -1.135124 H -1.350286 1.882259 -1.615805 H -1.951150 0.388271 3.238408 H -0.261190 -0.017620 2.835442 H -1.523105 -1.278475 2.778022 H -7.020989 1.793067 1.387929 H -6.844952 2.387322 -0.296010 H -5.393895 1.943650 0.654872 H -4.163286 -2.697954 -0.787328 H -5.351411 -3.135186 -2.053957 H -5.569994 -3.726097 -0.373661 H 2.943198 0.917638 -0.598711 H 2.334778 3.654776 -0.276900 H 3.090067 3.019675 -1.771269 H 4.202043 2.742662 1.090392 H 4.857278 3.790073 -0.214268 H 6.936990 2.421898 -0.029737 H 6.171721 1.350592 1.183368 H 7.104461 0.503584 -1.635274 H 6.318409 -0.573911 -0.440906 H 9.140942 -0.822486 -1.515104 H 8.372480 -1.913574 -0.321137 H 10.059643 -1.197320 1.407339 H 10.837488 -0.130984 0.198152 H 12.882828 -1.472922 0.286539 H 12.704163 -3.231761 -0.030309 H 12.118866 -2.534999 1.518393 53 scf done: -1174.178675 RC_2 N 5.080145 0.667847 -0.378227 C 6.234934 0.082434 -0.864105 C 5.925132 -1.211549 -1.166753 N 4.588325 -1.386068 -0.858175 C 4.053055 -0.230301 -0.369262 C 3.864528 -2.645644 -1.036596 Au 2.148196 0.083804 0.245402 C 0.302999 0.292235 1.448116 C -0.041084 0.560649 0.282222 O -3.048207 -1.067271 0.258532 C -3.313485 -2.316757 0.900480 C -4.600019 -2.958030 0.402909 O -5.687728 -2.100710 0.771578 C -6.605602 -1.770072 -0.267607 C -6.039067 -0.810027 -1.306211 O -5.586636 0.372666 -0.642382 C -5.206085 1.400784 -1.556569 C -4.885844 2.666184 -0.791954 O -3.649255 2.520995 -0.092170 C -3.380966 3.647413 0.738285 C 4.990818 2.062412 0.057205 C 0.294121 0.047487 2.895751 C -0.750514 0.905600 -0.949021 H 7.168877 0.625507 -0.954077 H 6.538002 -2.009516 -1.570369 H 0.610283 -0.977850 3.132802 H -0.732660 0.187399 3.266287 H 0.956416 0.744299 3.428237 H -0.189329 1.630651 -1.554644 H -1.725120 1.346255 -0.674444 H -0.943724 0.004952 -1.547973 H 5.217098 2.731959 -0.782846 H 5.699694 2.244246 0.875330 H 3.970566 2.249701 0.409138 H 2.822493 -2.490580 -0.736661 H 4.313726 -3.427618 -0.410588 H 3.900414 -2.950509 -2.090489 H -3.380701 -2.190295 1.998361 H -2.459087 -2.978034 0.683913 H -4.741407 -3.950732 0.870681 H -4.551444 -3.095605 -0.691654 H -6.975891 -2.676452 -0.785212 H -7.456555 -1.295391 0.242555 H -6.838175 -0.564021 -2.033870 H -5.202707 -1.269450 -1.869538 H -6.039859 1.613820 -2.254252 H -4.333087 1.082892 -2.160773 H -5.703545 2.879654 -0.076826 H -4.824392 3.513494 -1.504561 H -2.421617 3.462807 1.239016 H -4.167518 3.776838 1.503994 H -3.307034 4.579240 0.146336 H -3.873381 -0.532980 0.304331 53 scf done: -1174.177629 RC_3 C -5.866680 1.404281 -0.605327 C -6.208175 0.161674 -0.156322 N -5.027369 -0.505021 0.114614 C -3.953151 0.291581 -0.154980 N -4.485290 1.466839 -0.598974 C -4.960349 -1.877322 0.619833 Au -1.991355 -0.168749 0.059587 C 0.081056 -0.898051 -0.280283 C 0.477394 -1.553422 -1.530567 C -3.717423 2.641833 -1.013778 C 0.071845 -0.403075 0.862925 C 0.446127 0.071762 2.197404 H -6.485266 2.235731 -0.923678 H -7.180610 -0.294718 -0.010029 H -0.148606 -2.431592 -1.742144 H 1.525998 -1.883292 -1.425326 H 0.406347 -0.863713 -2.383518 H 0.272316 1.151458 2.305965 H 1.525532 -0.134649 2.324340 H -0.115864 -0.451220 2.984008 H -3.969185 3.497914 -0.374381 H -3.942043 2.884244 -2.060556 H -2.651430 2.410884 -0.912650 H -3.906717 -2.146924 0.750183 H -5.427739 -2.563344 -0.098492 H -5.478007 -1.945248 1.585391 O 3.522992 -1.036033 1.633014 C 3.327785 -2.447535 1.518115 H 2.261450 -2.681323 1.323349 H 3.598902 -2.900615 2.484780 C 4.172817 -3.054265 0.410315 H 4.011707 -4.146072 0.351593 H 5.241779 -2.872216 0.609845 O 3.769844 -2.440988 -0.828404 C 4.828715 -2.007168 -1.687800 H 5.528350 -2.834460 -1.911966 H 4.332544 -1.716584 -2.625359 C 5.618806 -0.826205 -1.139816 H 6.336416 -0.492646 -1.914739 H 6.208729 -1.108083 -0.245910 C 5.404379 1.398585 -0.348878 H 6.111705 1.748829 -1.122733 H 5.979573 1.173580 0.568161 C 4.374224 2.482817 -0.067024 H 3.667665 2.142642 0.718245 H 3.786903 2.694123 -0.984185 O 5.086763 3.631877 0.358086 C 4.228266 4.726560 0.650366 H 3.645951 5.032444 -0.240065 H 4.866751 5.560788 0.966279 H 3.523759 4.479989 1.468113 H 3.688957 -0.681148 0.727729 O 4.712395 0.227812 -0.806973 7 TFA_opt O -3.425458 -0.380454 4.954206 C -4.310364 -0.720720 4.139213 O -4.556046 -1.780683 3.526679 C -5.328666 0.475229 3.835492 F -5.962606 0.924014 4.972828 F -4.695766 1.577082 3.303833 F -6.334771 0.174279 2.954165 53 scf done: -1944.991149 TFE_DC N -2.477468 2.144989 -1.283684 C -2.797054 0.833060 -1.093912 N -4.127258 0.742164 -1.396743 C -4.627693 1.979508 -1.769183 C -3.589144 2.860173 -1.695331 Au -1.592252 -0.605126 -0.492723 O 1.707708 0.992869 -1.104771 S 2.294142 0.077188 -0.120757 O 1.998011 -1.392111 -0.484930 C -4.910343 -0.489148 -1.352157 C -1.159177 2.740095 -1.036235 C 4.071245 0.140692 -0.319685 C 4.899482 -0.097623 0.780523 C 6.285438 -0.050037 0.619603 C 6.864155 0.231462 -0.628336 C 6.009593 0.476854 -1.715956 C 4.622290 0.434187 -1.570687 C 8.362832 0.249239 -0.801923 O 1.982154 0.338723 1.287341 O -0.254252 -2.074159 0.092186 C -0.286299 -2.622363 1.398550 C -1.273802 -3.782090 1.489687 F -0.984800 -4.785054 0.626368 F -1.255641 -4.303399 2.750389 F -2.557381 -3.392269 1.236324 C -0.167427 4.156022 2.499988 C -1.299308 4.576226 2.640813 C -2.650537 5.087407 2.843111 C 1.194140 3.655275 2.351548 H -5.662361 2.124578 -2.057066 H -3.546734 3.923553 -1.899736 H -5.264786 -0.750890 -2.358683 H -5.769784 -0.364040 -0.679696 H -4.263252 -1.288629 -0.973441 H -1.154883 3.251800 -0.062567 H -0.941160 3.460580 -1.834804 H -0.391296 1.955978 -1.040141 H 3.962264 0.640064 -2.414141 H 6.438865 0.712345 -2.693356 H 6.931632 -0.228815 1.482959 H 4.452459 -0.301780 1.754205 H 8.873399 0.516168 0.134274 H 8.734791 -0.743227 -1.106499 H 8.670114 0.964294 -1.578527 H 1.215388 2.600733 2.033553 H 1.753250 4.239061 1.603518 H 1.741236 3.726680 3.304879 H -2.782901 5.462821 3.870380 H -2.875337 5.920167 2.157369 H -3.408381 4.304635 2.678750 H 0.709755 -3.024065 1.646473 H 0.876981 -1.726629 -0.196239 H -0.563467 -1.885193 2.169901 53 TFE_I C -3.543644 -1.923436 5.467963 C -2.789181 -0.794688 5.141219 C -2.323390 0.068606 6.133863 C -2.614272 -0.211258 7.468039 C -3.364185 -1.340506 7.826272 C -3.823556 -2.187797 6.806760 S -2.465897 -0.416556 3.429509 O -3.583068 -0.884893 2.615357 C -3.656812 -1.644470 9.275091 O -1.213829 -1.375002 3.174296 O -2.054042 0.973743 3.332666 O -1.014309 -1.828319 0.572852 C -2.228524 -2.163977 -0.094183 C -2.206374 -3.591772 -0.629328 C -0.037196 -1.036168 -0.161085 C -0.554902 0.334363 -0.485986 Au 2.668876 -0.410362 -1.240699 C 1.197684 -1.530708 -0.342708 C 1.572037 -2.923124 0.116057 C 4.166871 0.672976 -2.132447 N 4.606307 1.923946 -1.805045 C 5.637532 2.329551 -2.637156 C 5.855676 1.310912 -3.512086 N 4.951972 0.310880 -3.189788 C 4.053214 2.725184 -0.717342 C 4.847109 -0.968523 -3.884304 H -3.051676 -2.085415 0.628926 H -1.122057 -1.543712 2.170832 H 6.567262 1.216949 -4.321825 H 6.122218 3.292101 -2.540430 H -0.865555 0.865235 0.427120 H -1.424387 0.318074 -1.162406 H 0.234941 0.909409 -0.981889 H 1.950678 -3.519104 -0.727773 H 0.738497 -3.469567 0.574896 H 2.391275 -2.875281 0.849324 H 5.779696 -1.536239 -3.779068 H 4.634046 -0.805588 -4.947649 H 4.024158 -1.526771 -3.426720 H 3.293415 2.120095 -0.212584 H 3.592455 3.638491 -1.113117 H 4.843094 2.991169 -0.004794 H -2.432454 -1.496372 -0.941083 H -3.919031 -2.572309 4.678440 H -1.756707 0.954286 5.852430 H -2.259496 0.467010 8.245213 H -4.419728 -3.064030 7.064842 H -2.832241 -2.215993 9.727470 H -4.569351 -2.243188 9.382807 H -3.775981 -0.724414 9.860852 F -3.424308 -3.885696 -1.174975 F -1.275631 -3.785816 -1.595187 F -1.970722 -4.504343 0.347714 53 TFE_IC N 1.825405 -2.043320 8.582092 C 0.551757 -1.883260 9.043888 N -0.041773 -3.098096 8.876639 C 0.846518 -3.998899 8.315487 C 2.019502 -3.335602 8.127551 Au -0.250361 -0.231355 9.761169 O -1.004028 1.526198 10.532001 S -2.492106 1.874451 10.325578 O -3.344117 0.999002 11.155840 C -1.423550 -3.424903 9.233354 C 2.826458 -0.980416 8.510775 C -2.561286 3.505644 11.055894 C -2.593192 4.623298 10.222888 C -2.622848 5.898246 10.790561 C -2.621478 6.074334 12.179601 C -2.593473 4.931542 12.995542 C -2.565654 3.652619 12.446052 C -2.670734 7.453863 12.790416 O -2.842871 1.985024 8.914388 H 0.572660 -5.024038 8.105279 H 2.962740 -3.669452 7.716738 H -1.433176 -4.254469 9.949271 H -1.980262 -3.709773 8.333359 H -1.901930 -2.553146 9.689270 H 2.865338 -0.560482 7.495991 H 3.805309 -1.385549 8.789597 H 2.542445 -0.193819 9.215994 H -2.552908 2.770532 13.084318 H -2.594503 5.046605 14.080714 H -2.647987 6.772821 10.138991 H -2.601894 4.485816 9.142968 H -2.470027 8.230312 12.042688 H -3.661079 7.656548 13.224548 H -1.935620 7.558661 13.599597 C 1.777164 0.974848 5.420492 C 2.759296 0.556671 4.843089 C 0.590520 1.487962 6.095331 C 3.928902 0.071509 4.117682 H 0.395781 0.962160 7.042636 H 0.695756 2.556484 6.328614 H -0.304172 1.369933 5.468594 H 4.275133 0.813489 3.383864 H 4.770364 -0.137417 4.794435 H 3.704146 -0.855012 3.569690 O -3.815049 -1.661005 10.783469 C -5.198624 -1.906560 10.844938 C -5.435124 -3.405754 10.779120 H -5.656784 -1.558754 11.787092 H -3.661748 -0.685364 10.898437 H -5.756758 -1.462353 10.001686 F -6.770778 -3.672363 10.832313 F -4.962653 -3.957710 9.625461 F -4.848158 -4.076461 11.803777 53 TFE_RC C -1.934778 0.976231 3.667739 C -1.043697 -0.097680 3.645358 C -0.537758 -0.607474 4.844702 C -0.927479 -0.041299 6.057480 C -1.824360 1.037186 6.101611 C -2.317766 1.534938 4.888839 S -0.537155 -0.821209 2.071785 O -0.776815 0.229373 1.060797 C -2.258928 1.628892 7.421574 O -1.401870 -2.021241 1.908501 O 0.895256 -1.168772 2.252775 O -1.718041 -3.681750 -0.173275 C -2.795896 -4.526620 0.131624 C -2.954624 -5.543908 -0.985347 C 0.401238 -1.563075 -1.457519 C -0.766352 -0.954412 -2.096405 Au 2.046968 -0.278626 -0.691159 C 1.186894 -2.319749 -0.868310 C 1.809930 -3.438369 -0.158573 C 3.226871 1.296819 -0.241502 N 3.261860 1.988353 0.929198 C 4.180018 3.017811 0.858195 C 4.737823 2.971157 -0.383884 N 4.143951 1.911678 -1.044179 C 2.415539 1.714026 2.096941 C 4.460798 1.506494 -2.410635 H -2.648502 -5.104046 1.061942 H -1.589464 -3.041596 0.587987 H 5.497976 3.590093 -0.841721 H 4.360983 3.688397 1.687626 H -1.213886 -0.224836 -1.407527 H -1.498982 -1.751935 -2.285115 H -0.512442 -0.461029 -3.042997 H 2.811896 -3.667218 -0.542557 H 1.162294 -4.317960 -0.281612 H 1.873215 -3.196867 0.911435 H 5.524497 1.253123 -2.490990 H 4.221884 2.316746 -3.109718 H 3.854577 0.626836 -2.647653 H 2.008374 0.696383 2.031005 H 1.584266 2.427466 2.126410 H 3.023135 1.813006 3.002538 H -3.761133 -3.993555 0.208109 H -2.308087 1.375083 2.725490 H 0.171267 -1.434056 4.817457 H -0.522939 -0.440427 6.989668 H -3.009837 2.379035 4.898338 H -3.062725 1.030144 7.876399 H -2.640613 2.649904 7.296895 H -1.430233 1.658127 8.141278 F -4.003444 -6.377186 -0.717314 F -3.203770 -4.964589 -2.190773 F -1.853727 -6.326604 -1.143600 53 scf done: -1944.972203 TFE_TS C 4.094162 -2.002840 -1.119831 C 3.436487 -1.790426 0.095604 C 3.926948 -2.372246 1.268259 C 5.081047 -3.157112 1.220320 C 5.764103 -3.375314 0.013104 C 5.246973 -2.789807 -1.154108 S 1.963717 -0.760795 0.155708 O 1.307245 -0.884422 -1.160083 C 7.029370 -4.197297 -0.025509 O 2.547703 0.621177 0.370233 O 1.170061 -1.221996 1.300741 O 1.280223 2.741959 0.189211 C 2.070522 3.609102 -0.597839 C 1.747340 5.062440 -0.270566 C -0.467825 1.950231 -0.354996 C -0.336700 1.949789 -1.812989 Au -2.355307 0.069738 0.186929 C -1.071515 1.631313 0.732391 C -0.805846 1.899829 2.181039 C -3.378708 -1.633854 -0.197940 N -2.809166 -2.831193 -0.520601 C -3.777433 -3.809136 -0.673894 C -4.983770 -3.214650 -0.445548 N -4.720861 -1.884755 -0.155250 C -1.366462 -3.065470 -0.651268 C -5.737875 -0.883517 0.147747 H 3.138989 3.442916 -0.383503 H 1.792981 1.794774 0.286233 H -5.989394 -3.618282 -0.469609 H -3.531022 -4.832953 -0.930678 H 0.474186 1.277261 -2.134274 H -0.166243 2.966351 -2.199759 H -1.279389 1.591207 -2.250609 H -1.739001 2.110698 2.721277 H -0.115570 2.745212 2.299455 H -0.348411 1.008140 2.637101 H -6.303993 -1.175332 1.043057 H -6.426341 -0.771282 -0.701257 H -5.225802 0.067943 0.332700 H -0.837379 -2.105530 -0.702508 H -1.175338 -3.636327 -1.568956 H -0.995101 -3.622593 0.218792 H 1.914631 3.472738 -1.683415 H 3.687874 -1.563054 -2.031738 H 3.391346 -2.216327 2.205669 H 5.456752 -3.614773 2.139604 H 5.753404 -2.958540 -2.108512 H 7.040631 -4.956324 0.769868 H 7.918347 -3.560527 0.118075 H 7.148500 -4.709211 -0.991416 F 2.517864 5.887999 -1.036893 F 0.445888 5.366009 -0.531180 F 1.981639 5.370318 1.027175 53 scf done: -1944.979212 TFE_TSdeact C -4.529788 0.421124 -0.158193 C -3.702668 -0.683826 0.072499 C -4.229471 -1.977405 0.048549 C -5.589674 -2.161077 -0.211577 C -6.439912 -1.069920 -0.446542 C -5.885573 0.221441 -0.415819 S -1.953370 -0.441611 0.358937 O -1.436541 -1.660680 0.991460 C -7.914533 -1.272445 -0.693396 O -1.376136 -0.177739 -1.004965 Au 0.982958 0.091550 -0.957556 C 2.532090 -1.037711 -1.385770 N 3.542509 -0.829044 -2.283755 C 4.425526 -1.899534 -2.283271 C 3.960848 -2.791994 -1.363809 N 2.800537 -2.255890 -0.827954 C 3.656929 0.343644 -3.142921 C 1.990582 -2.889401 0.215845 O -1.838893 0.788645 1.202126 O 0.065016 2.049851 -0.008670 C 0.842822 2.788348 0.921604 C 0.524221 4.280935 0.839869 F -0.775125 4.547955 1.119160 F 1.290118 4.963160 1.742633 F 0.790955 4.795574 -0.388494 H 4.351981 -3.753033 -1.050886 H 5.292752 -1.937379 -2.932069 H 2.406526 -2.678575 1.212049 H 1.970970 -3.972832 0.042656 H 0.968687 -2.491546 0.166559 H 3.473885 0.071849 -4.192009 H 4.658829 0.783435 -3.046275 H 2.902206 1.070451 -2.819943 H -4.110558 1.427425 -0.126628 H -6.529349 1.086545 -0.595224 H -5.999303 -3.174466 -0.229559 H -3.572583 -2.826115 0.241696 H -8.491373 -1.144800 0.237730 H -8.304956 -0.544269 -1.419206 H -8.123421 -2.282618 -1.072872 H 0.664402 2.460259 1.958458 H -0.760257 1.673848 0.473085 H 1.910517 2.667942 0.689407 C 1.844882 -1.871630 4.000987 C 3.059962 -1.836542 3.988104 C 4.517785 -1.781212 4.009099 C 0.387334 -1.905192 4.041232 H -0.061585 -1.742239 3.048325 H 0.025656 -2.875519 4.416616 H -0.002699 -1.123327 4.711686 H 4.879235 -1.168771 4.850541 H 4.958022 -2.785249 4.119381 H 4.922055 -1.339558 3.084093 53 scf done: -1944.982399 TFE_TSpreeq C -4.077843 -0.566808 -1.695915 C -3.492554 -0.103560 -0.514759 C -4.286719 0.177888 0.602227 C -5.666837 -0.014356 0.531179 C -6.278099 -0.487008 -0.642522 C -5.460930 -0.754263 -1.751886 S -1.716610 0.121763 -0.436495 O -1.235088 -1.151546 0.224877 Au 1.080460 -1.302603 0.248970 C 1.000919 -1.219436 2.801672 C 1.850521 -0.117798 3.253091 C -7.768749 -0.714232 -0.701758 C 2.643795 -1.103314 -0.964965 N 2.912041 -0.021227 -1.751744 C 4.071954 -0.221438 -2.480067 C 4.542331 -1.458834 -2.152297 N 3.659183 -1.984314 -1.220049 C 2.073124 1.181272 -1.814906 C 3.779874 -3.304840 -0.616238 C 0.236311 -2.156871 2.602851 C -0.720323 -3.252017 2.486701 O -1.503072 1.298361 0.441927 O -1.229538 0.274944 -1.810589 H 4.461641 0.525345 -3.161857 H 5.414216 -2.001449 -2.498127 H 1.034772 0.897595 -2.037421 H 2.462431 1.830787 -2.607405 H 2.098220 1.713397 -0.854692 H 3.060612 -3.362836 0.209408 H 4.798190 -3.448451 -0.230220 H 3.552764 -4.089621 -1.351955 H 2.908422 -0.307949 3.017361 H 1.559579 0.830123 2.772587 H 1.757196 -0.001524 4.344718 H -1.171377 -3.465709 3.468578 H -1.520206 -2.978339 1.783571 H -0.239915 -4.174583 2.126348 H -3.822140 0.563550 1.510526 H -6.285233 0.217354 1.402578 H -5.916152 -1.106086 -2.681512 H -3.447828 -0.756957 -2.565549 H -8.312973 0.025177 -0.096382 H -8.143133 -0.656444 -1.733574 H -8.032144 -1.711639 -0.311841 O 0.773581 2.484489 1.197356 C 0.435004 3.835429 1.401027 C 0.998712 4.738524 0.303435 H -0.655304 3.998962 1.427303 H -0.038382 2.008674 0.854520 H 0.864826 4.195989 2.351544 F 0.682628 6.043717 0.554531 F 2.358127 4.663302 0.225336 F 0.513989 4.431963 -0.927690 53 scf done: -1174.151934 TS_1 C -4.563824 -0.927220 0.218405 N -5.322285 -0.888513 1.352399 C -6.413329 -1.736349 1.246254 C -6.338771 -2.320275 0.017069 N -5.203935 -1.814825 -0.597008 C -5.035659 -0.064826 2.525416 C -4.766457 -2.184590 -1.942234 Au -2.873865 0.136663 -0.189261 C -1.228825 1.324957 -0.675703 C -1.503659 2.653477 -1.324699 C -0.084527 0.789143 -0.363711 C 0.572576 -0.429115 0.150534 O 1.296432 1.861381 -0.800982 C 1.665525 2.939251 0.128636 C 2.793294 2.451396 1.026258 O 3.696710 1.778828 0.151732 C 4.810423 1.161309 0.825255 C 5.700815 0.521870 -0.231381 O 6.763008 -0.107606 0.458199 C 7.687008 -0.746820 -0.428273 C 8.788274 -1.374845 0.413812 O 9.670362 -2.030667 -0.482208 C 10.769491 -2.637903 0.188624 H -7.140311 -1.851415 2.042027 H -6.988519 -3.042120 -0.464396 H -2.169410 2.521796 -2.189352 H -0.589012 3.155066 -1.669964 H -2.034889 3.318882 -0.626955 H -0.206897 -1.170680 0.371680 H 1.141472 -0.246893 1.074836 H 1.249554 -0.878219 -0.594606 H -4.899683 -0.702186 3.409282 H -5.860288 0.638340 2.702878 H -4.113983 0.495363 2.332194 H -3.836336 -1.647368 -2.159302 H -5.531275 -1.902788 -2.678105 H -4.586649 -3.266524 -1.995337 H 2.134056 1.332307 -0.883999 H 0.766503 3.213207 0.692005 H 1.988275 3.781039 -0.500579 H 2.422253 1.759615 1.806758 H 3.273844 3.311170 1.527482 H 5.374036 1.925491 1.387675 H 4.450025 0.397098 1.537615 H 6.074719 1.296418 -0.930195 H 5.119069 -0.213894 -0.825205 H 8.121114 -0.011244 -1.131678 H 7.175290 -1.528443 -1.022135 H 8.348864 -2.090105 1.138546 H 9.316639 -0.590957 0.993029 H 11.374155 -1.887745 0.732282 H 11.391093 -3.113759 -0.579976 H 10.428909 -3.406677 0.907903 53 scf done: -1174.162927 TS_2 C -3.720511 0.019044 -0.098736 N -4.432713 1.116186 -0.488478 C -5.794093 0.896067 -0.352319 C -5.940615 -0.368884 0.133038 N -4.665190 -0.890170 0.281333 C -3.849607 2.359472 -0.988794 C -4.382394 -2.236550 0.775541 Au -1.699616 -0.226540 -0.113014 C 0.368760 -0.532925 -0.273243 C 0.933501 -0.769599 -1.644671 C 0.917323 -0.493153 0.895963 C 0.794453 -0.222851 2.335111 O 2.779714 -0.924453 0.899701 C 3.014850 -2.337907 0.635184 C 4.428387 -2.553775 0.134744 O 4.542743 -1.847725 -1.102999 C 5.746072 -1.098251 -1.293870 C 5.893236 0.063535 -0.320835 O 4.690245 0.843016 -0.341820 C 4.819543 2.036766 0.453672 C 3.668754 2.975765 0.178351 O 2.462567 2.426148 0.695787 C 1.350292 3.284869 0.461526 H -6.533567 1.646034 -0.608742 H -6.832394 -0.932995 0.381166 H 0.464684 -1.649371 -2.110368 H 2.023347 -0.913069 -1.640910 H 0.704896 0.085127 -2.297653 H -0.246803 0.051041 2.554919 H 1.447121 0.613615 2.625005 H 1.058350 -1.098969 2.945677 H -4.140676 3.198854 -0.343232 H -4.190996 2.549760 -2.015052 H -2.759217 2.251267 -0.980875 H -3.295807 -2.378102 0.776844 H -4.847464 -2.983864 0.118996 H -4.769633 -2.352934 1.796598 H 2.289239 -2.693004 -0.111371 H 2.845382 -2.865561 1.584303 H 4.600367 -3.634783 -0.020550 H 5.159133 -2.196558 0.879736 H 6.641464 -1.744235 -1.224680 H 5.674354 -0.718007 -2.322296 H 6.755963 0.680593 -0.635939 H 6.099629 -0.281697 0.711259 H 5.762534 2.549656 0.189793 H 4.856842 1.773757 1.527385 H 3.578709 3.150942 -0.912163 H 3.890878 3.949495 0.660698 H 0.461231 2.777866 0.856854 H 1.208549 3.473629 -0.619024 H 1.476815 4.255565 0.976243 H 3.282203 -0.355128 0.246217 53 scf done: -1174.160158 TS_3 N 4.839321 -1.052802 -0.392751 C 3.980955 -0.004242 -0.232173 N 4.758486 1.108105 -0.374433 C 6.076834 0.759343 -0.620151 C 6.127673 -0.602594 -0.631661 Au 1.991019 -0.084515 0.175941 C -0.023393 -0.171089 0.777666 C -0.755312 -0.282583 -0.274381 C -0.893730 -0.315198 -1.735919 C 4.278572 2.485887 -0.280944 C 4.464691 -2.464396 -0.321757 C -0.305835 -0.120436 2.247681 O -2.677498 -0.537839 0.105624 C -3.047022 -1.624212 1.000263 C -4.174253 -2.482669 0.443596 O -5.437841 -1.869965 0.669149 C -6.276013 -1.692378 -0.472981 C -5.794187 -0.593592 -1.410472 O -5.646255 0.596316 -0.645340 C -5.042584 1.674016 -1.343093 C -4.517579 2.651544 -0.316028 O -3.404630 2.059288 0.382425 C -2.937341 2.893886 1.448583 H 6.856910 1.497947 -0.765063 H 6.960517 -1.278452 -0.788605 H 0.095386 -1.013646 2.749770 H -1.382179 -0.058156 2.459262 H 0.192338 0.744634 2.707438 H 0.092351 -0.144558 -2.190277 H -1.572697 0.476414 -2.084598 H -1.281416 -1.281891 -2.087309 H 4.489207 3.021426 -1.216077 H 4.769394 3.000520 0.555799 H 3.196575 2.459801 -0.109944 H 3.384168 -2.523430 -0.149701 H 4.994228 -2.953978 0.506337 H 4.714001 -2.967075 -1.265551 H -3.341840 -1.219960 1.980643 H -2.143728 -2.239352 1.126516 H -4.149918 -3.452521 0.977707 H -3.994620 -2.687759 -0.626671 H -6.389245 -2.634227 -1.043446 H -7.258981 -1.421943 -0.061697 H -6.533017 -0.464803 -2.227279 H -4.824366 -0.862215 -1.876642 H -5.769185 2.190846 -2.000916 H -4.211441 1.312353 -1.981826 H -5.315762 2.900560 0.406251 H -4.183838 3.582416 -0.810243 H -2.077319 2.389839 1.905469 H -3.724129 3.043584 2.207806 H -2.617135 3.876363 1.061252 H -3.088495 0.346718 0.348345