This dataset contains Cartesian coordinates for all optimized molecular structures, divided into the following parts: (1) Cartesian coordinates of the 'PARALLEL' set: i) Transition state structures for: 1. (L)(TMC)FeIIIOH/CHD systems, antiferromagnetically coupled reactants 2. (L)(TMC)FeIIIOH/CHD systems, ferromagnetically coupled reactants 3. (L)(TMC)FeIIIOH/2F-CHD systems, antiferromagnetically coupled reactants 4. (L)(TMC)FeIIIOH/2F-CHD systems, ferromagnetically coupled reactants ii) Thermodynamic half-cycles for the (L)(TMC)Fe complexes: 1. (L)(TMC)FeIIIOH, sextet 2. (L)(TMC)FeIIIOH, quartet 3. (L)(TMC)FeIIOH, quintet 4. (L)(TMC)FeIII, sextet 5. (L)(TMC)FeI, quartet 6. (L)(TMC)FeIVOH, triplet 7. (L)(TMC)FeII, quintet (2) Cartesian coordinates of the 'CROSSED' set: i) Transition state structures for: 1. (L)(TMC)FeIIIOH/CHD systems, antiferromagnetically coupled reactants 2. (L)(TMC)FeIIIOH/CHD systems, ferromagnetically coupled reactants 3. (L)(TMC)FeIIIOH/2F-CHD systems, antiferromagnetically coupled reactants 4. (L)(TMC)FeIIIOH/2F-CHD systems, ferromagnetically coupled reactants ii) Thermodynamic half-cycles for the (L)(TMC)Fe complexes: 1. (L)(TMC)FeIIIOH, sextet 2. (L)(TMC)FeIIIOH, quartet 3. (L)(TMC)FeIIOH, quintet 4. (L)(TMC)FeIII, sextet 5. (L)(TMC)FeI, quartet 6. (L)(TMC)FeIVOH, triplet 7. (L)(TMC)FeII, quintet (1) 'PARALLEL' SET ----------------------------------------------------- Transition state structures ----------------------------------------------------- 1. Transition state structures for (L)(TMC)FeIIIOH/CHD systems ('parallel' set, antiferromagnetically coupled reactants) FeIIIOH_CHD_Br_PARALLEL 67 Sum of electronic and thermal Free Energies= -4916.582301 Fe 0.702306 -0.017233 -0.004003 O -1.248490 -0.063543 0.341561 N 0.778318 -1.477521 1.716753 N 0.910716 1.537791 1.636753 N 0.360838 1.548462 -1.624748 N 0.199442 -1.466064 -1.711428 C 0.203024 -0.622240 2.787541 H 0.273004 -1.129585 3.768219 H -0.854050 -0.478389 2.548701 C 0.898731 0.733090 2.893640 H 1.944858 0.580389 3.188527 H 0.427959 1.309631 3.710623 C -0.310963 2.379869 1.517137 H -0.310902 3.116947 2.343944 H -1.169200 1.718218 1.652721 C -0.481637 3.152725 0.198207 H -1.364590 3.795733 0.350437 H 0.349444 3.860713 0.059351 C -0.757673 2.387072 -1.106718 H -1.613315 1.723089 -0.955467 H -1.023114 3.129569 -1.884427 C -0.060470 0.764793 -2.823272 H -0.770447 1.353718 -3.431489 H 0.831567 0.621309 -3.446325 C -0.685589 -0.596247 -2.525387 H -0.932761 -1.081938 -3.488751 H -1.624470 -0.455453 -1.981661 C -0.530412 -2.644265 -1.172588 H -0.623173 -3.399392 -1.975311 H -1.560083 -2.343954 -0.933407 C 0.102032 -3.307304 0.060072 H 1.174362 -3.487492 -0.111930 H -0.350563 -4.308739 0.137060 C -0.119219 -2.625925 1.419271 H -1.152340 -2.265108 1.478806 H 0.001916 -3.379893 2.219340 C 2.109641 -1.977735 2.102905 H 2.043254 -2.594797 3.018369 H 2.798541 -1.143790 2.269494 H 2.533149 -2.576470 1.288806 C 2.118034 2.385731 1.652057 H 2.111553 3.061271 2.527750 H 2.174383 2.995948 0.745696 H 3.011126 1.751960 1.674487 C 1.497225 2.403718 -2.021319 H 1.201087 3.098402 -2.829061 H 2.330035 1.775601 -2.355062 H 1.853915 2.992010 -1.170985 C 1.342015 -1.938581 -2.514039 H 0.992026 -2.531742 -3.379823 H 2.002567 -2.554522 -1.893697 H 1.942176 -1.093705 -2.865152 Br 3.267747 -0.129430 -0.456573 C -3.515353 0.340975 1.392107 C -3.931524 -1.007330 1.190886 C -4.645775 -1.347508 0.078544 C -5.043617 -0.332559 -0.932273 C -4.647903 1.065234 -0.617292 C -3.922686 1.369309 0.497780 H -3.650388 -1.766337 1.923911 H -4.947529 -2.384095 -0.092181 H -4.631965 -0.618645 -1.926374 H -4.950007 1.850454 -1.314914 H -3.631839 2.400412 0.706103 H -2.983762 0.602769 2.306002 H -1.810155 -0.763832 0.000205 H -6.137915 -0.389434 -1.115771 FeIIIOH_CHD_Cl_PARALLEL 67 Sum of electronic and thermal Free Energies= -2802.781445 Fe 0.935097 0.172190 -0.000079 O -0.974702 -0.358725 0.000161 N 0.311160 1.512334 -1.729422 N 1.316689 -1.317825 -1.663657 N 1.317026 -1.317336 1.663914 N 0.311436 1.512863 1.728996 C -0.158360 0.485873 -2.693523 H -0.383506 0.945919 -3.674726 H -1.085436 0.060945 -2.297334 C 0.867014 -0.626337 -2.907756 H 1.761241 -0.206108 -3.385806 H 0.450913 -1.359193 -3.622388 C 0.438367 -2.473684 -1.335959 H 0.534884 -3.226503 -2.142661 H -0.588635 -2.099000 -1.342339 C 0.713602 -3.186651 0.000466 H 0.048872 -4.066691 0.000664 H 1.728193 -3.613041 0.000436 C 0.438607 -2.473253 1.336714 H -0.588373 -2.098517 1.343118 H 0.535206 -3.225821 2.143639 C 0.867583 -0.625439 2.907869 H 0.451642 -1.358076 3.622820 H 1.761903 -0.205051 3.385606 C -0.157855 0.486689 2.693507 H -0.382811 0.947015 3.674623 H -1.085007 0.061617 2.297646 C -0.799972 2.407483 1.313780 H -0.984840 3.138644 2.123005 H -1.716612 1.806062 1.240687 C -0.583213 3.172873 -0.000389 H 0.402940 3.661611 -0.000530 H -1.313528 3.997722 -0.000451 C -0.800163 2.407109 -1.314304 H -1.716791 1.805718 -1.240908 H -0.985126 3.138037 -2.123716 C 1.403070 2.318874 -2.302251 H 1.062365 2.852267 -3.209442 H 2.260296 1.683805 -2.544941 H 1.755818 3.043876 -1.560496 C 2.709448 -1.762239 -1.862121 H 2.785014 -2.445285 -2.728411 H 3.076760 -2.287405 -0.975404 H 3.352998 -0.888614 -2.011797 C 2.709786 -1.761762 1.862346 H 2.785467 -2.444279 2.729044 H 3.353453 -0.888100 2.011324 H 3.076833 -2.287568 0.975894 C 1.403467 2.319598 2.301301 H 1.062924 2.853452 3.208280 H 1.756182 3.044180 1.559124 H 2.260677 1.684581 2.544181 Cl 3.206985 0.963017 -0.000374 C -3.027297 -1.700510 0.000544 C -3.519341 -1.194010 -1.237993 C -4.413840 -0.164577 -1.255867 C -4.928103 0.447315 -0.000031 C -4.413652 -0.163735 1.256139 C -3.519193 -1.193210 1.238817 H -3.151731 -1.627126 -2.170526 H -4.778775 0.236964 -2.204749 H -4.711053 1.538429 -0.000421 H -4.778449 0.238441 2.204805 H -3.151475 -1.625734 2.171581 H -2.371626 -2.568899 0.000790 H -1.658970 0.315734 0.000292 H -6.039417 0.434880 0.000058 FeIIIOH_CHD_CN_PARALLEL 68 Sum of electronic and thermal Free Energies= -2435.426187 Fe -0.974603 0.025521 0.036097 O 0.951308 -0.388675 -0.120177 N -1.173968 -1.208204 -1.812390 N -0.720166 1.741454 -1.512452 N -0.505990 1.432407 1.798796 N -0.958446 -1.522436 1.635132 C -0.327053 -0.440031 -2.760842 H -0.399714 -0.867967 -3.778683 H 0.707128 -0.544154 -2.419963 C -0.706980 1.037863 -2.829071 H -1.711435 1.133488 -3.261188 H -0.023657 1.547252 -3.531916 C 0.584068 2.389036 -1.220954 H 0.741952 3.209758 -1.948368 H 1.375722 1.658127 -1.426115 C 0.758382 2.993661 0.185514 H 1.744626 3.486339 0.167559 H 0.042856 3.818681 0.318869 C 0.770248 2.111740 1.448879 H 1.539241 1.335963 1.365200 H 1.062834 2.763855 2.295248 C -0.335420 0.511432 2.962112 H 0.440742 0.897455 3.646699 H -1.274852 0.523817 3.529759 C 0.012603 -0.927562 2.588730 H 0.066446 -1.529683 3.515594 H 0.990547 -0.952223 2.100649 C -0.423393 -2.783135 1.059332 H -0.529456 -3.587131 1.811604 H 0.647879 -2.629391 0.893853 C -1.064372 -3.241114 -0.259778 H -2.163361 -3.218189 -0.192178 H -0.806660 -4.306112 -0.373563 C -0.576617 -2.541902 -1.538300 H 0.506982 -2.397252 -1.468016 H -0.771100 -3.198643 -2.406777 C -2.550179 -1.355236 -2.315386 H -2.562620 -1.900916 -3.276911 H -3.017985 -0.374011 -2.448795 H -3.157550 -1.900323 -1.583488 C -1.793338 2.752668 -1.540079 H -1.628895 3.484584 -2.352764 H -1.838524 3.295957 -0.591637 H -2.762169 2.260123 -1.678595 C -1.543457 2.422771 2.141814 H -1.253443 3.008327 3.033857 H -2.493911 1.911148 2.330472 H -1.707879 3.116132 1.312122 C -2.264933 -1.761212 2.269568 H -2.170056 -2.464274 3.117785 H -2.964873 -2.175422 1.534521 H -2.698224 -0.820058 2.624733 C -3.076558 0.431169 0.188139 C 3.118532 -1.621884 -0.177152 C 3.591165 -1.145117 1.079254 C 4.364407 -0.023023 1.144785 C 4.760361 0.726157 -0.077770 C 4.288223 0.136812 -1.359772 C 3.521586 -0.991446 -1.391075 H 3.310802 -1.678448 1.989544 H 4.713179 0.355005 2.109206 H 4.409358 1.779201 0.000460 H 4.577999 0.636267 -2.287816 H 3.182612 -1.406037 -2.342526 H 2.551021 -2.549942 -0.220900 H 1.624806 0.259073 -0.335875 H 5.863789 0.854883 -0.104045 N -4.224087 0.631164 0.286285 FeIIIOH_CHD_NC_PARALLEL 68 Sum of electronic and thermal Free Energies= -2435.426942 N 1.252742 1.439801 -1.599747 N 1.239263 -1.557747 -1.496801 N 0.489491 -1.493323 1.722834 N 0.476580 1.505781 1.744576 C 0.709480 0.617705 -2.711736 C 1.327155 -0.778634 -2.768276 C -0.001466 -2.376747 -1.439485 C -0.273253 -3.117604 -0.118108 C -0.610603 -2.323379 1.156060 C 0.019667 -0.679879 2.884536 C -0.496578 0.715303 2.536603 C -0.145907 2.727529 1.173669 C 0.585689 3.345725 -0.026590 C 0.417141 2.650687 -1.386097 C 2.653950 1.820132 -1.846510 C 1.642354 1.881664 2.562568 O -0.963934 0.156594 -0.367624 Fe 0.950188 0.013876 0.093333 H 0.880909 1.116828 -3.684176 H -0.369364 0.539936 -2.549720 H 2.390842 -0.693613 -3.024936 H 0.855759 -1.340833 -3.594063 H 0.036128 -3.132385 -2.248370 H -0.835201 -1.701402 -1.646109 H -1.160861 -3.742036 -0.313451 H 0.529404 -3.842920 0.084233 H -1.444271 -1.646564 0.945362 H -0.935215 -3.047733 1.928206 H 0.863754 -0.585752 3.579440 H -0.750033 1.235498 3.480300 H -1.420960 0.629477 1.956720 H -0.230715 3.489333 1.971493 H -1.176637 2.488231 0.878057 H 1.651539 3.492218 0.206578 H 0.176127 4.361519 -0.145355 H -0.630275 2.349832 -1.507098 H 0.641549 3.377580 -2.189198 H 2.741211 2.421436 -2.770289 H 3.283674 0.928640 -1.928574 H 3.037050 2.399839 -0.999299 H 1.334716 2.502475 3.424767 H 2.359658 2.440786 1.951525 H 2.164870 0.989855 2.921640 C -3.115130 -0.225446 -1.558734 C -3.560463 1.107701 -1.312457 C -4.351693 1.380367 -0.235294 C -4.809998 0.308059 0.688700 C -4.385283 -1.068706 0.319357 C -3.583407 -1.305532 -0.758043 H -3.233914 1.908510 -1.979345 H -4.674018 2.404154 -0.028471 H -4.465676 0.537056 1.722136 H -4.731797 -1.894589 0.945829 H -3.275322 -2.323029 -1.005741 H -2.526469 -0.432492 -2.451252 H -1.553959 0.823442 -0.006050 H -5.914292 0.351293 0.800816 N 2.979196 0.016266 0.595390 C 1.604023 -2.343682 2.184631 C 4.126063 -0.027819 0.848655 C 2.439600 -2.408286 -1.396216 H 2.513581 -3.090995 -2.262681 H 2.411388 -3.013097 -0.485416 H 3.333574 -1.777006 -1.342952 H -0.770385 -1.221796 3.433872 H 1.979780 -2.967698 1.369232 H 1.278548 -3.006004 3.007552 H 2.432924 -1.711907 2.521954 FeIIIOH_CHD_NCS_PARALLEL 69 Sum of electronic and thermal Free Energies= -2833.560688 Fe 0.576833 0.025279 0.025814 O -1.373679 0.138624 0.320003 N 0.229261 1.476487 -1.689450 N 0.291323 -1.509304 -1.616586 N 0.767259 -1.503430 1.675066 N 0.718563 1.484813 1.713901 C -0.670740 0.664147 -2.542691 H -0.854613 1.166813 -3.511722 H -1.636052 0.576604 -2.033776 C -0.115801 -0.731492 -2.825843 H 0.766997 -0.642455 -3.471525 H -0.864402 -1.296420 -3.408535 C -0.820561 -2.368667 -1.121929 H -1.061275 -3.114422 -1.904366 H -1.689214 -1.716270 -0.988195 C -0.558556 -3.132791 0.187771 H -1.431879 -3.793581 0.316353 H 0.288886 -3.824364 0.065692 C -0.434998 -2.365017 1.515901 H -1.306340 -1.715661 1.633408 H -0.449299 -3.107661 2.337498 C 0.709642 -0.705391 2.936943 H 0.157692 -1.260390 3.716038 H 1.737916 -0.603436 3.306743 C 0.085587 0.682164 2.791296 H 0.161995 1.205411 3.763294 H -0.973005 0.586693 2.533148 C -0.100836 2.685150 1.402920 H 0.050518 3.430994 2.205858 H -1.153808 2.381127 1.442582 C 0.179857 3.352258 0.047721 H 1.261174 3.500538 -0.096125 H -0.242450 4.367887 0.109580 C -0.443423 2.705872 -1.198440 H -1.494898 2.465608 -0.988258 H -0.463041 3.451652 -2.015524 C 1.462042 1.837477 -2.409946 H 1.231909 2.438801 -3.309300 H 2.012629 0.938650 -2.705099 H 2.123286 2.411729 -1.751134 C 1.471875 -2.322504 -1.967588 H 1.236938 -3.028260 -2.785286 H 1.818063 -2.897891 -1.104535 H 2.294047 -1.666391 -2.274676 C 2.000166 -2.312377 1.694381 H 2.006918 -3.003604 2.557318 H 2.874511 -1.653721 1.747051 H 2.091465 -2.904691 0.779348 C 2.092766 1.877574 2.068967 H 2.100447 2.504137 2.979997 H 2.546842 2.436306 1.242662 H 2.714653 0.991502 2.232995 N 2.616981 0.053048 -0.291653 C -3.597950 -0.286826 1.294968 C -3.989152 -1.351839 0.434194 C -4.709320 -1.097353 -0.695233 C -5.123321 0.283248 -1.062902 C -4.754288 1.336643 -0.079119 C -4.043971 1.046578 1.048329 H -3.687755 -2.371577 0.680681 H -4.995902 -1.911299 -1.366079 H -4.700779 0.543153 -2.059360 H -5.075867 2.361047 -0.284101 H -3.782819 1.833870 1.758658 H -3.081610 -0.510139 2.227245 H -1.922923 0.818322 -0.080304 H -6.215678 0.316060 -1.261386 C 3.794709 0.022302 -0.401512 S 5.414527 -0.024822 -0.544759 FeIIIOH_CHD_OH_PARALLEL 68 Sum of electronic and thermal Free Energies= -2418.420206 Fe -1.056910 0.325672 0.002957 O 0.829433 -0.490228 -0.005670 N -0.189834 1.550696 1.725033 N -1.597735 -1.123446 1.630665 N -1.599368 -1.092789 -1.649535 N -0.190978 1.583060 -1.697023 C 0.108597 0.459171 2.681221 H 0.384658 0.870870 3.672094 H 0.968907 -0.091885 2.291116 C -1.066722 -0.498302 2.876388 H -1.897357 0.045914 3.344422 H -0.767313 -1.280346 3.597807 C -0.909705 -2.400928 1.315971 H -1.131132 -3.132811 2.118135 H 0.163477 -2.190300 1.338697 C -1.276635 -3.058642 -0.027783 H -0.740279 -4.022304 -0.037058 H -2.340977 -3.339486 -0.029510 C -0.911821 -2.376503 -1.359883 H 0.161499 -2.166250 -1.380787 H -1.135293 -3.093245 -2.175025 C -1.070317 -0.444419 -2.884180 H -0.772401 -1.212786 -3.620749 H -1.901628 0.108742 -3.340397 C 0.105687 0.508973 -2.673289 H 0.380527 0.938454 -3.656953 H 0.966326 -0.049357 -2.294334 C 1.039210 2.307164 -1.298152 H 1.317654 3.015380 -2.102609 H 1.862150 1.579780 -1.247702 C 0.960472 3.081835 0.027793 H 0.075988 3.737780 0.033999 H 1.822792 3.767898 0.033988 C 1.039692 2.283080 1.339291 H 1.863360 1.557546 1.275539 H 1.317563 2.976563 2.156686 C -1.188426 2.484198 2.265912 H -0.856612 2.912266 3.231206 H -2.151946 1.979668 2.390394 H -1.348043 3.306213 1.557375 C -3.049334 -1.312452 1.797143 H -3.274957 -1.903266 2.704685 H -3.472374 -1.837652 0.936407 H -3.529180 -0.328155 1.850042 C -3.051670 -1.276653 -1.815773 H -3.280639 -1.849645 -2.733850 H -3.529961 -0.290686 -1.847808 H -3.472893 -1.817544 -0.963946 C -1.188991 2.527584 -2.219605 H -0.857287 2.973466 -3.176849 H -1.347281 3.336374 -1.495622 H -2.153162 2.026618 -2.352994 O -2.741506 1.236315 0.010459 C 2.598082 -1.918335 -0.019513 C 3.184757 -1.514217 1.223502 C 4.214259 -0.625192 1.250089 C 4.801984 -0.059595 0.000061 C 4.215034 -0.599679 -1.261581 C 3.185465 -1.488984 -1.253720 H 2.772775 -1.913341 2.152989 H 4.641785 -0.302882 2.203319 H 4.704060 1.048725 0.011283 H 4.643091 -0.258006 -2.207803 H 2.773934 -1.869071 -2.191365 H 1.874361 -2.729903 -0.027927 H 1.527159 0.169501 0.001915 H 5.903209 -0.200659 -0.001016 H -2.780635 2.200383 0.019679 FeIIIOH_CHD_N3_PARALLEL 69 Sum of electronic and thermal Free Energies= -2506.743457 Fe -0.827205 0.078664 0.010950 O 1.155720 0.231073 -0.091041 N -0.580379 -1.358645 -1.729867 N -1.035248 1.590773 -1.645321 N -0.869211 1.597677 1.672202 N -0.407406 -1.351723 1.720835 C 0.038717 -0.449216 -2.726060 H 0.126233 -0.948224 -3.709999 H 1.046438 -0.211641 -2.373026 C -0.758248 0.841480 -2.908472 H -1.726032 0.609007 -3.370827 H -0.224506 1.489243 -3.625917 C 0.024657 2.599534 -1.373963 H 0.007078 3.354659 -2.183647 H 0.979759 2.068636 -1.427763 C -0.070154 3.351030 -0.034535 H 0.723042 4.115955 -0.075701 H -1.004917 3.930159 0.010729 C 0.157276 2.605633 1.292245 H 1.113376 2.076119 1.253487 H 0.219773 3.364448 2.096238 C -0.466246 0.852730 2.903692 H 0.136829 1.502731 3.561824 H -1.382563 0.621621 3.461727 C 0.308796 -0.438690 2.646365 H 0.494524 -0.934483 3.618199 H 1.276250 -0.204055 2.193276 C 0.474251 -2.456594 1.264745 H 0.547122 -3.207702 2.073566 H 1.488082 -2.052953 1.138413 C 0.041794 -3.166184 -0.028097 H -1.020788 -3.449201 0.026099 H 0.591117 -4.120716 -0.053442 C 0.341443 -2.463462 -1.361547 H 1.364122 -2.062237 -1.341078 H 0.330043 -3.218192 -2.170195 C -1.848664 -1.913117 -2.233518 H -1.689064 -2.470612 -3.175198 H -2.575498 -1.112634 -2.407552 H -2.286499 -2.592400 -1.493280 C -2.360401 2.227434 -1.764475 H -2.398013 2.903969 -2.637825 H -2.591974 2.809516 -0.867898 H -3.128915 1.451476 -1.857003 C -2.176031 2.234411 1.920429 H -2.126383 2.915621 2.789615 H -2.931159 1.459018 2.092876 H -2.496078 2.811309 1.048164 C -1.616899 -1.905696 2.353693 H -1.360620 -2.457751 3.277001 H -2.126602 -2.590234 1.666232 H -2.323891 -1.105577 2.597174 N -2.866499 -0.227669 0.116071 C 3.325053 1.199901 -0.147493 C 3.744493 0.536668 -1.341717 C 4.476790 -0.610217 -1.274920 C 4.898466 -1.199266 0.027733 C 4.491892 -0.417458 1.229585 C 3.756802 0.724987 1.128650 H 3.445975 0.949632 -2.307626 H 4.778884 -1.128343 -2.188867 H 4.510444 -2.238421 0.110282 H 4.805235 -0.789744 2.208471 H 3.468730 1.279579 2.024248 H 2.828474 2.164949 -0.219545 H 1.698813 -0.561047 -0.134588 H 5.997685 -1.359492 0.033111 N -3.659606 -1.117306 0.153493 N -4.442464 -1.973003 0.191135 FeIIIOH_CHD_OOCCF3_PARALLEL 73 Sum of electronic and thermal Free Energies= -2868.494115 Fe 0.126075 0.116499 0.129908 O -1.831840 0.158950 0.267918 N -0.109500 1.314206 -1.761563 N 0.032641 -1.618521 -1.330824 N 0.253265 -1.192482 1.961346 N 0.112532 1.749017 1.641976 C -0.935499 0.384149 -2.568256 H -1.069031 0.768354 -3.597870 H -1.925562 0.322995 -2.105620 C -0.325465 -1.014821 -2.649532 H 0.589517 -0.975222 -3.254144 H -1.023599 -1.673028 -3.195738 C -1.074857 -2.467481 -0.810342 H -1.229203 -3.310181 -1.512489 H -1.976649 -1.846770 -0.811943 C -0.875089 -3.060155 0.594614 H -1.723086 -3.749591 0.741749 H 0.011651 -3.711711 0.614574 C -0.888525 -2.136613 1.824424 H -1.797420 -1.528478 1.802481 H -0.927335 -2.777154 2.727296 C 0.054642 -0.268115 3.118428 H -0.553642 -0.756922 3.899495 H 1.038764 -0.087412 3.569416 C -0.591188 1.069375 2.757376 H -0.605692 1.710256 3.659478 H -1.622324 0.905280 2.430147 C -0.684316 2.891041 1.126757 H -0.596547 3.733281 1.838819 H -1.738253 2.584375 1.127474 C -0.301351 3.384972 -0.277086 H 0.788713 3.515509 -0.356017 H -0.723039 4.397803 -0.376490 C -0.830874 2.579826 -1.473420 H -1.891406 2.342864 -1.307525 H -0.802626 3.218598 -2.376206 C 1.167723 1.610430 -2.433241 H 0.994954 2.088589 -3.415370 H 1.743501 0.690547 -2.580697 H 1.777315 2.266941 -1.804408 C 1.267309 -2.407602 -1.502574 H 1.118619 -3.217754 -2.240339 H 1.576976 -2.855891 -0.554574 H 2.082081 -1.754604 -1.829111 C 1.525109 -1.914494 2.151226 H 1.520898 -2.482055 3.100145 H 2.358066 -1.204114 2.142366 H 1.698857 -2.615869 1.330667 C 1.455627 2.196925 2.045624 H 1.395997 2.919399 2.880835 H 1.972767 2.650330 1.194496 H 2.062659 1.339214 2.355347 C -4.175976 -0.273706 1.133599 C -4.398271 -1.470029 0.397709 C -4.977640 -1.421237 -0.836623 C -5.400526 -0.134041 -1.447160 C -5.219330 1.065921 -0.588765 C -4.646949 0.980400 0.647595 H -4.079035 -2.423297 0.822804 H -5.133296 -2.335756 -1.414504 H -4.854475 0.014061 -2.406548 H -5.559723 2.028760 -0.978371 H -4.516097 1.872989 1.263066 H -3.744815 -0.328661 2.132683 H -2.364393 0.842805 -0.148879 H -6.453705 -0.199347 -1.793900 O 2.181728 0.071579 -0.045412 C 3.308611 0.627437 -0.211143 O 3.599398 1.814772 -0.296763 C 4.456308 -0.415694 -0.367890 F 4.388325 -1.385630 0.562770 F 4.366247 -1.016664 -1.577688 F 5.670759 0.138408 -0.287371 FeIIIOH_CHD_carboxylate_tethered_PARALLEL 68 Sum of electronic and thermal Free Energies= -2530.517471 C -3.443579 1.244492 -0.029059 C -3.909379 0.340497 0.968947 C -4.546489 -0.811899 0.613922 C -4.791362 -1.161647 -0.810505 C -4.364845 -0.131323 -1.795992 C -3.738717 1.015414 -1.407954 H -3.732629 0.571195 2.021374 H -4.887805 -1.515256 1.377724 H -4.285713 -2.125826 -1.043534 H -4.569034 -0.321780 -2.852828 H -3.425333 1.756452 -2.146005 H -3.001086 2.193085 0.267665 H -1.590754 -0.030217 -0.940402 H -5.860504 -1.418745 -0.964407 Fe 0.762058 0.160691 0.143233 O -1.133566 0.516435 -0.294552 N 1.275192 1.417473 -1.640564 N 0.902554 -1.533330 -1.340509 N 0.197577 -1.221564 1.858912 N 0.588710 1.712656 1.659635 C 0.640401 0.606120 -2.705973 H 0.885554 1.009860 -3.707407 H -0.443219 0.690915 -2.575576 C 1.062527 -0.865173 -2.667332 H 2.119506 -0.943138 -2.953369 H 0.498934 -1.412840 -3.441999 C -0.337487 -2.343370 -1.248786 H -0.273105 -3.193432 -1.955067 H -1.164779 -1.715623 -1.606821 C -0.687574 -2.918127 0.137600 H -1.620430 -3.485586 -0.014870 H 0.052193 -3.683201 0.417995 C -0.964449 -1.993402 1.338410 H -1.734552 -1.263948 1.069399 H -1.365562 -2.625875 2.154553 C -0.193771 -0.293566 2.961085 H -1.081295 -0.677514 3.493882 H 0.622040 -0.288422 3.695422 C -0.480368 1.139584 2.515835 H -0.634638 1.764215 3.416155 H -1.398109 1.159927 1.922623 C 0.131494 2.995181 1.065268 H 0.172288 3.781214 1.842961 H -0.921836 2.860541 0.791902 C 0.892373 3.471479 -0.178090 H 1.975949 3.514999 0.012902 H 0.589327 4.518717 -0.337571 C 0.588408 2.724996 -1.485375 H -0.489453 2.526746 -1.530564 H 0.853664 3.371226 -2.343940 C 2.710805 1.614067 -1.899647 H 2.867158 2.220723 -2.811166 H 3.218478 0.652219 -2.021068 H 3.181946 2.117474 -1.047421 C 2.121499 -2.292198 -1.006500 H 2.583553 -2.751909 -1.895087 H 1.873260 -3.124566 -0.336392 C 3.174179 -1.441347 -0.265532 C 1.254680 -2.116104 2.364748 H 0.905393 -2.685480 3.245826 H 2.138417 -1.526348 2.634306 H 1.562851 -2.833766 1.600880 C 1.857955 1.880174 2.386043 H 2.241598 0.906262 2.710292 H 1.733888 2.540420 3.264254 H 2.610826 2.312963 1.716193 O 4.336313 -1.833783 -0.241170 O 2.718933 -0.386825 0.320241 FeIIIOH_CHD_carboxylate_untethered_PARALLEL 73 Sum of electronic and thermal Free Energies= -2570.967974 C 3.583791 -0.142507 1.277087 C 4.012448 1.165286 0.899564 C 4.706529 1.353587 -0.259261 C 5.071778 0.214917 -1.143989 C 4.677545 -1.128305 -0.641658 C 3.974216 -1.281248 0.516052 H 3.753075 2.013515 1.536586 H 5.015930 2.356632 -0.564290 H 4.629977 0.375109 -2.153240 H 4.963132 -1.999190 -1.237197 H 3.683303 -2.274888 0.861691 H 3.082314 -0.281263 2.233297 H 1.850557 0.772176 -0.166884 H 6.160120 0.238664 -1.364269 Fe -0.631902 0.009280 0.052560 O 1.339189 0.122467 0.322655 N -0.701612 1.664415 1.565034 N -0.787239 -1.307569 1.870565 N -0.359626 -1.711425 -1.390156 N -0.265826 1.263401 -1.787316 C -0.084853 0.981441 2.728420 H -0.152622 1.612914 3.635291 H 0.972453 0.838842 2.486059 C -0.730587 -0.370185 3.029748 H -1.761669 -0.210061 3.370558 H -0.196509 -0.837521 3.876637 C 0.412125 -2.184629 1.808831 H 0.423900 -2.832628 2.707538 H 1.284314 -1.527710 1.855508 C 0.539931 -3.097374 0.574468 H 1.426730 -3.722964 0.771346 H -0.295696 -3.813084 0.544751 C 0.772101 -2.492115 -0.823028 H 1.636334 -1.822557 -0.783345 H 1.006036 -3.326027 -1.514441 C -0.000755 -1.065278 -2.685449 H 0.708057 -1.699698 -3.247935 H -0.917009 -1.019608 -3.287652 C 0.588195 0.341183 -2.573980 H 0.746874 0.731660 -3.598045 H 1.569895 0.290154 -2.090666 C 0.447631 2.523556 -1.462948 H 0.465553 3.165209 -2.364575 H 1.499078 2.284333 -1.247888 C -0.130182 3.330186 -0.291372 H -1.205947 3.509051 -0.441574 H 0.335295 4.327424 -0.346801 C 0.140087 2.805458 1.126315 H 1.186527 2.483995 1.194966 H 0.011245 3.638029 1.844384 C -2.070340 2.113195 1.863067 H -2.078959 2.828896 2.706747 H -2.707851 1.255141 2.095480 H -2.503965 2.593218 0.978377 C -2.026660 -2.097668 1.973923 H -2.063857 -2.657767 2.926772 H -2.099188 -2.814442 1.151325 H -2.889006 -1.425749 1.900323 C -1.531681 -2.577213 -1.625772 H -1.299935 -3.352401 -2.380743 H -2.377952 -1.964043 -1.957132 H -1.829005 -3.084259 -0.703312 C -1.520188 1.567587 -2.497710 H -1.313936 2.050370 -3.471830 H -2.131667 2.243626 -1.888256 H -2.114430 0.660704 -2.645878 O -2.627720 0.022460 -0.134409 C -3.780925 -0.059294 -0.696774 O -3.987847 -0.462002 -1.847856 C -4.944545 0.396196 0.179511 H -4.950720 -0.174408 1.121692 H -4.809745 1.455926 0.447840 H -5.904368 0.267603 -0.338060 2. Transition state structures for (L)(TMC)FeIIIOH/CHD systems ('parallel' set, ferromagnetically coupled reactants) FeIIIOH_CHD_Br_PARALLEL 67 Sum of electronic and thermal Free Energies= -4916.577305 Fe 0.722183 -0.058721 -0.041556 O -0.956185 0.245927 0.728526 N 0.742775 -1.868597 1.330022 N 1.525655 1.013517 1.756259 N 0.451523 1.916519 -1.199311 N -0.392606 -0.902659 -1.758419 C 0.584051 -1.183178 2.639077 H 0.728007 -1.900415 3.467978 H -0.439100 -0.800382 2.688569 C 1.574622 -0.037960 2.816788 H 2.595748 -0.439705 2.825682 H 1.412308 0.421706 3.807399 C 0.533471 2.076264 2.098208 H 0.873323 2.567137 3.029793 H -0.419560 1.580664 2.301866 C 0.323489 3.168619 1.038764 H -0.351188 3.903666 1.507990 H 1.258893 3.723074 0.868767 C -0.335418 2.808578 -0.300753 H -1.290349 2.312908 -0.106995 H -0.540576 3.750934 -0.844505 C -0.346261 1.521495 -2.393011 H -1.006600 2.349914 -2.705485 H 0.356367 1.359312 -3.220028 C -1.195876 0.270890 -2.200169 H -1.710656 0.040164 -3.150178 H -1.970766 0.463007 -1.451259 C -1.286834 -2.014112 -1.324311 H -1.707342 -2.488735 -2.228492 H -2.148689 -1.585574 -0.794199 C -0.641279 -3.084763 -0.439059 H 0.299570 -3.443256 -0.883551 H -1.321094 -3.950824 -0.459456 C -0.444035 -2.715952 1.036436 H -1.333990 -2.186360 1.398367 H -0.367855 -3.643074 1.633189 C 1.958154 -2.705104 1.319411 H 1.888336 -3.497065 2.087174 H 2.846682 -2.093577 1.504751 H 2.087121 -3.164411 0.332928 C 2.876194 1.608657 1.659553 H 3.155031 2.082985 2.617749 H 2.912002 2.365947 0.872472 H 3.605464 0.833946 1.404355 C 1.664931 2.610538 -1.675113 H 1.395777 3.504913 -2.266386 H 2.264797 1.928541 -2.287444 H 2.285339 2.928262 -0.832630 C 0.457121 -1.387456 -2.868225 H -0.174155 -1.698858 -3.719085 H 1.061396 -2.235212 -2.529664 H 1.151475 -0.607202 -3.191046 Br 2.984347 -0.506881 -0.961372 C -3.558416 0.719264 1.586259 C -3.895967 -0.661690 1.509473 C -4.517503 -1.177754 0.403240 C -4.883927 -0.321302 -0.768369 C -4.520467 1.121923 -0.609509 C -3.898578 1.592138 0.514622 H -3.641376 -1.317236 2.346440 H -4.760879 -2.242301 0.353579 H -4.426161 -0.728925 -1.697946 H -4.766275 1.801686 -1.429663 H -3.646876 2.652509 0.594040 H -3.064625 1.111724 2.475287 H -1.674658 -0.307240 0.404293 H -5.970546 -0.418506 -0.984132 FeIIIOH_CHD_Cl_PARALLEL 67 Sum of electronic and thermal Free Energies= -2802.776532 Fe 0.947442 0.014781 0.187593 O -0.663558 0.038776 -0.667108 N 1.670523 0.977183 -1.646446 N 1.351916 -1.940468 -0.985266 N -0.045908 -1.059138 1.855264 N 0.201125 1.879585 1.304785 C 1.321237 -0.044747 -2.672426 H 1.760223 0.238085 -3.646374 H 0.232324 -0.044286 -2.775247 C 1.809522 -1.443494 -2.307922 H 2.907490 -1.451103 -2.298727 H 1.504551 -2.139295 -3.111149 C 0.033647 -2.623085 -1.072996 H 0.154602 -3.546264 -1.673904 H -0.647608 -1.957440 -1.612016 C -0.607209 -3.014264 0.269198 H -1.513185 -3.585012 0.006184 H 0.029430 -3.737644 0.801012 C -1.094077 -1.922872 1.234949 H -1.789498 -1.265948 0.707012 H -1.646834 -2.419463 2.054752 C -0.659839 0.000504 2.707696 H -1.583263 -0.381888 3.176556 H 0.039802 0.205775 3.527410 C -0.980901 1.305847 1.986181 H -1.393774 2.016955 2.726515 H -1.762858 1.136427 1.237992 C -0.184576 2.945715 0.348096 H -0.391076 3.876523 0.908882 H -1.142859 2.668363 -0.116407 C 0.844449 3.236921 -0.750165 H 1.840638 3.400557 -0.312205 H 0.562337 4.204466 -1.194547 C 0.916829 2.236906 -1.909708 H -0.099083 1.958511 -2.216574 H 1.379647 2.732078 -2.782407 C 3.120711 1.262379 -1.667432 H 3.413731 1.669981 -2.651077 H 3.691528 0.352814 -1.460600 H 3.369684 1.984121 -0.882533 C 2.379029 -2.862393 -0.467555 H 2.562216 -3.689564 -1.178901 H 2.065759 -3.300045 0.484946 H 3.310826 -2.313359 -0.289698 C 0.836975 -1.877349 2.715085 H 0.246418 -2.374305 3.505270 H 1.602241 -1.240886 3.169422 H 1.351176 -2.640157 2.126151 C 1.165761 2.418296 2.280023 H 0.710334 3.235416 2.869760 H 2.050847 2.797440 1.756802 H 1.512307 1.628945 2.954172 Cl 2.979398 -0.015068 1.203449 C -3.228621 0.219940 -1.989750 C -3.561225 1.381803 -1.238865 C -4.204359 1.286270 -0.032105 C -4.599060 -0.036500 0.549053 C -4.251296 -1.210895 -0.313262 C -3.598768 -1.065565 -1.506426 H -3.293611 2.365950 -1.634571 H -4.444445 2.187651 0.538072 H -4.143811 -0.161021 1.557894 H -4.521153 -2.206109 0.050352 H -3.343836 -1.948857 -2.097786 H -2.708851 0.316565 -2.944368 H -1.153774 0.866934 -0.729904 H -5.686364 -0.039916 0.782279 FeIIIOH_CHD_CN_PARALLEL 68 Sum of electronic and thermal Free Energies= -2435.426045 Fe 0.963573 0.088207 0.221321 O -0.628707 -0.454570 -0.821235 N 0.822640 -2.018610 0.945358 N -0.430448 0.565974 1.946910 N 0.812458 2.210654 -0.576585 N 2.103297 -0.279883 -1.675188 C -0.518284 -1.955357 1.576140 H -0.728204 -2.889312 2.131669 H -1.247892 -1.870313 0.768844 C -0.681092 -0.781181 2.537026 H 0.013370 -0.900055 3.378726 H -1.698104 -0.821046 2.967516 C -1.654812 1.137968 1.328890 H -2.408997 1.301780 2.124342 H -2.040813 0.386147 0.636727 C -1.471725 2.466026 0.574279 H -2.486289 2.776680 0.275577 H -1.136100 3.254506 1.264540 C -0.639322 2.509236 -0.718676 H -1.060209 1.801048 -1.438013 H -0.747583 3.521598 -1.154501 C 1.505466 2.152500 -1.895909 H 1.046312 2.867078 -2.602069 H 2.533911 2.499591 -1.736250 C 1.554135 0.776525 -2.558705 H 2.158054 0.863871 -3.481672 H 0.553124 0.472797 -2.890362 C 1.810056 -1.636270 -2.212876 H 2.475171 -1.821669 -3.077210 H 0.781703 -1.632974 -2.594565 C 1.953315 -2.789191 -1.211232 H 2.928047 -2.747469 -0.700860 H 1.984095 -3.713516 -1.810068 C 0.810396 -2.962555 -0.202917 H -0.142306 -2.822973 -0.725873 H 0.829810 -3.996100 0.191753 C 1.856970 -2.409038 1.917304 H 1.655667 -3.417899 2.323200 H 1.900940 -1.688809 2.740726 H 2.842348 -2.405057 1.436789 C 0.066658 1.438635 3.028160 H -0.660049 1.484747 3.860166 H 0.230431 2.457072 2.665831 H 1.026658 1.060006 3.397106 C 1.473647 3.259710 0.226677 H 1.416379 4.238946 -0.283039 H 2.522531 2.990569 0.393314 H 0.999944 3.355362 1.206627 C 3.559027 -0.109218 -1.509779 H 4.078746 -0.209706 -2.480395 H 3.945649 -0.861627 -0.813575 H 3.783041 0.870766 -1.076466 C 2.639302 0.526303 1.363594 C -2.883016 -1.156563 -1.630875 C -3.330120 0.156035 -1.961934 C -4.237129 0.800187 -1.172562 C -4.811411 0.160817 0.043312 C -4.348963 -1.231031 0.296835 C -3.439623 -1.844916 -0.512956 H -2.930376 0.644728 -2.853471 H -4.569846 1.810883 -1.422598 H -4.604022 0.791568 0.936002 H -4.768271 -1.758010 1.157858 H -3.127669 -2.871923 -0.313666 H -2.235983 -1.698326 -2.319274 H -0.597037 -0.169975 -1.740753 H -5.921137 0.187082 -0.002708 N 3.563605 0.800634 2.024194 FeIIIOH_CHD_NC_PARALLEL 68 Sum of electronic and thermal Free Energies= -2435.425081 Fe -0.913333 0.073544 0.318605 O 0.648731 -0.465241 -0.618019 N -1.692877 0.303380 -1.737773 N -0.327544 2.267145 0.056718 N 0.143041 -0.078869 2.306595 N -1.215869 -2.124485 0.620555 C -0.774958 1.341486 -2.268579 H -1.104408 1.671757 -3.271665 H 0.211555 0.880441 -2.365893 C -0.687900 2.564507 -1.361174 H -1.656537 3.080329 -1.350783 H 0.035239 3.277481 -1.795141 C 1.146826 2.304122 0.259591 H 1.501600 3.334320 0.062812 H 1.595157 1.652817 -0.498042 C 1.649136 1.903961 1.656717 H 2.730559 2.117525 1.655195 H 1.237966 2.584643 2.416630 C 1.524141 0.451391 2.144609 H 2.080670 -0.220687 1.476368 H 2.042827 0.380134 3.119561 C 0.146933 -1.537323 2.638000 H 1.077804 -1.807045 3.165310 H -0.668812 -1.713279 3.349805 C -0.028298 -2.466148 1.438629 H -0.097400 -3.504972 1.812312 H 0.847657 -2.417478 0.783614 C -1.160095 -2.820748 -0.692644 H -1.427544 -3.882514 -0.536382 H -0.118464 -2.787026 -1.033083 C -2.052033 -2.228429 -1.789810 H -3.079200 -2.073407 -1.424684 H -2.139026 -3.001587 -2.569774 C -1.518128 -0.970595 -2.486263 H -0.445092 -1.096130 -2.668614 H -2.011052 -0.862430 -3.470494 C -3.097604 0.742359 -1.806713 H -3.393694 0.938408 -2.853522 H -3.247627 1.646909 -1.209545 H -3.750206 -0.029233 -1.383810 C -1.000795 3.265307 0.910982 H -0.705965 4.291008 0.623212 H -0.741369 3.120092 1.963264 H -2.086838 3.153371 0.819960 C -0.542206 0.636023 3.405075 H -0.003200 0.491298 4.358554 H -1.568168 0.267635 3.499031 H -0.598048 1.706864 3.195676 C -2.465722 -2.457274 1.326768 H -2.516247 -3.539769 1.544669 H -3.326452 -2.170865 0.712476 H -2.540527 -1.892480 2.261388 N -2.655897 0.577653 1.171900 C -3.683694 0.879473 1.655130 C 2.682905 -1.135461 -2.035657 C 3.416531 -1.674848 -0.938623 C 4.379908 -0.935858 -0.310146 C 4.724086 0.446865 -0.755506 C 3.952091 0.928889 -1.938891 C 2.992369 0.162319 -2.534446 H 3.187791 -2.686515 -0.594153 H 4.928487 -1.350282 0.539684 H 4.599161 1.158354 0.090749 H 4.176174 1.928990 -2.319074 H 2.441251 0.544071 -3.396784 H 1.944647 -1.751792 -2.546454 H 1.424955 -0.587014 -0.061429 H 5.814618 0.518391 -0.958294 FeIIIOH_CHD_NCS_PARALLEL 69 Sum of electronic and thermal Free Energies= -2833.557676 Fe 0.609747 0.013326 0.042483 O -1.183578 0.166637 0.611799 N 0.125817 1.739446 -1.302669 N -0.004586 -1.188582 -1.760595 N 0.876701 -1.845696 1.359638 N 0.992439 1.081819 1.936584 C -0.923095 1.153388 -2.167588 H -1.168659 1.834603 -3.004017 H -1.830036 1.057591 -1.561259 C -0.519498 -0.197999 -2.756812 H 0.267835 -0.042655 -3.504605 H -1.381540 -0.617243 -3.302935 C -1.060513 -2.150782 -1.344823 H -1.352874 -2.751765 -2.226792 H -1.962762 -1.585984 -1.072153 C -0.699543 -3.128421 -0.214777 H -1.583201 -3.777919 -0.103891 H 0.098902 -3.805790 -0.552104 C -0.391787 -2.607794 1.199472 H -1.203368 -1.955626 1.538826 H -0.361121 -3.484543 1.875409 C 1.008585 -1.291648 2.738575 H 0.522370 -1.963299 3.468199 H 2.076611 -1.291665 2.991485 C 0.445341 0.115772 2.920983 H 0.665393 0.449631 3.952552 H -0.640699 0.102367 2.790561 C 0.208627 2.346531 1.961712 H 0.488071 2.907260 2.873297 H -0.848440 2.072010 2.054373 C 0.375995 3.255512 0.737386 H 1.439564 3.399255 0.491280 H 0.014799 4.251701 1.038981 C -0.430649 2.863313 -0.505728 H -1.436695 2.566252 -0.188589 H -0.537664 3.744007 -1.166628 C 1.286957 2.186107 -2.091267 H 0.992616 2.966052 -2.817382 H 1.734626 1.342613 -2.627129 H 2.058093 2.586963 -1.423648 C 1.126232 -1.917992 -2.374466 H 0.788574 -2.486053 -3.259836 H 1.571235 -2.614580 -1.659838 H 1.906335 -1.208885 -2.668424 C 2.044001 -2.710631 1.102149 H 2.093394 -3.535678 1.836456 H 2.964966 -2.119262 1.158790 H 1.995214 -3.148744 0.101077 C 2.416306 1.361628 2.193579 H 2.550319 1.811424 3.194334 H 2.806266 2.048633 1.434359 H 3.007961 0.443053 2.129663 N 2.524354 -0.033145 -0.457324 C -3.639761 0.460913 1.387467 C -4.025279 -0.863714 1.028937 C -4.653014 -1.112319 -0.159837 C -4.978303 -0.017495 -1.121244 C -4.595400 1.349166 -0.658325 C -3.964885 1.555338 0.535872 H -3.793990 -1.686160 1.709925 H -4.931299 -2.132983 -0.434926 H -4.500465 -0.227679 -2.104882 H -4.830513 2.192755 -1.312523 H -3.692575 2.566551 0.846311 H -3.164226 0.644156 2.349992 H -1.814588 -0.282183 0.040177 H -6.059159 -0.044944 -1.378292 C 3.690156 -0.054011 -0.659840 S 5.288322 -0.086915 -0.932628 FeIIIOH_CHD_OH_PARALLEL 68 Sum of electronic and thermal Free Energies= -2418.4239120 Fe -1.026820 0.282427 -0.271985 O 0.709290 -0.423223 0.480067 N -0.202395 2.272311 0.411149 N -1.830860 0.171530 1.828737 N -1.530528 -1.876752 -0.765419 N 0.099497 0.178073 -2.239514 C -0.086699 2.027142 1.866534 H 0.137537 2.969043 2.405594 H 0.754069 1.344206 2.015775 C -1.351816 1.420847 2.475266 H -2.166175 2.154645 2.409797 H -1.175163 1.256897 3.554712 C -1.240037 -1.040352 2.445206 H -1.593079 -1.117379 3.493963 H -0.158387 -0.883450 2.467291 C -1.549940 -2.382763 1.753679 H -1.119085 -3.154618 2.413490 H -2.633442 -2.574909 1.782333 C -0.999773 -2.698645 0.348416 H 0.086329 -2.569604 0.345497 H -1.215049 -3.766728 0.139838 C -0.828858 -2.147789 -2.046784 H -0.516114 -3.207286 -2.101964 H -1.558678 -2.005707 -2.854786 C 0.392717 -1.270933 -2.324346 H 0.782397 -1.532365 -3.328132 H 1.177966 -1.492681 -1.596049 C 1.346827 0.978479 -2.243371 H 1.752603 1.014314 -3.272996 H 2.101097 0.434239 -1.653454 C 1.225268 2.414168 -1.706257 H 0.412145 2.948393 -2.220914 H 2.146620 2.934665 -2.013633 C 1.114295 2.601175 -0.184102 H 1.876826 1.983904 0.312215 H 1.372953 3.649003 0.064311 C -1.174423 3.336816 0.122067 H -0.907628 4.276191 0.643471 H -2.180529 3.019098 0.413857 H -1.200815 3.537311 -0.955824 C -3.300072 0.148333 1.893289 H -3.658370 0.221715 2.938196 H -3.690509 -0.777880 1.462186 H -3.695049 0.975850 1.293262 C -2.968770 -2.110798 -0.968630 H -3.160883 -3.134922 -1.342433 H -3.353906 -1.365402 -1.673863 H -3.517278 -1.983779 -0.030905 C -0.787371 0.609777 -3.330760 H -0.346663 0.377726 -4.319172 H -0.955147 1.691868 -3.270939 H -1.765744 0.128521 -3.234587 O -2.667559 0.938785 -0.960660 C 2.498850 -1.403726 1.473357 C 3.124234 -0.234546 2.019118 C 4.174323 0.352381 1.384026 C 4.741649 -0.202051 0.120516 C 4.107709 -1.470289 -0.344138 C 3.059116 -2.033861 0.314393 H 2.732052 0.186292 2.947367 H 4.634040 1.255501 1.794156 H 4.680369 0.564678 -0.683441 H 4.515325 -1.942496 -1.241856 H 2.613548 -2.964202 -0.044268 H 1.764293 -1.938844 2.071033 H 1.409471 0.081216 0.050923 H 5.837440 -0.342932 0.228457 H -2.589280 1.705977 -1.541678 FeIIIOH_CHD_NH2_PARALLEL 69 Sum of electronic and thermal Free Energies= -2398.530444 Fe 1.055450 0.312562 0.278554 O -0.726086 -0.421722 -0.441054 N 0.168626 2.277775 -0.474110 N 1.796153 0.114953 -1.860572 N 1.542790 -1.859142 0.797963 N -0.081312 0.235207 2.248828 C 0.048810 1.976449 -1.919025 H -0.183573 2.896552 -2.491613 H -0.788246 1.284638 -2.044662 C 1.315661 1.359586 -2.514170 H 2.130228 2.092739 -2.448289 H 1.143991 1.187375 -3.593807 C 1.181163 -1.102526 -2.437788 H 1.519303 -1.212586 -3.488716 H 0.100580 -0.937703 -2.453726 C 1.490017 -2.427469 -1.713260 H 1.035218 -3.214386 -2.338347 H 2.570056 -2.635482 -1.758913 C 0.968053 -2.692967 -0.287909 H -0.113841 -2.543808 -0.262082 H 1.166527 -3.759430 -0.056516 C 0.858355 -2.091637 2.096855 H 0.552403 -3.150671 2.190204 H 1.597592 -1.919303 2.890343 C -0.365201 -1.213836 2.358775 H -0.752789 -1.459886 3.367299 H -1.148285 -1.450479 1.634301 C -1.338124 1.022766 2.233294 H -1.736306 1.088457 3.264462 H -2.090082 0.452045 1.667997 C -1.235189 2.442705 1.654463 H -0.413577 2.993147 2.137710 H -2.153025 2.967706 1.964962 C -1.149904 2.590206 0.126491 H -1.907424 1.946327 -0.345443 H -1.436953 3.624720 -0.145501 C 1.101463 3.390258 -0.237851 H 0.784499 4.298531 -0.786001 H 2.114651 3.097974 -0.529222 H 1.137910 3.622888 0.833603 C 3.262486 0.072630 -1.977401 H 3.583467 0.134739 -3.035219 H 3.656868 -0.859330 -1.560032 H 3.685450 0.899219 -1.394486 C 2.974945 -2.144959 0.970250 H 3.146090 -3.202423 1.249769 H 3.384968 -1.498698 1.755727 H 3.527356 -1.940046 0.047967 C 0.786017 0.691654 3.345680 H 0.336475 0.464173 4.331524 H 0.941109 1.774974 3.272758 H 1.772664 0.224505 3.265195 C -2.435919 -1.468055 -1.339721 C -3.071532 -0.361269 -2.000818 C -4.149044 0.255770 -1.448205 C -4.747405 -0.199815 -0.157575 C -4.121006 -1.429149 0.414143 C -3.043506 -2.023416 -0.162063 H -2.659692 -0.011461 -2.949992 H -4.611145 1.111536 -1.947735 H -4.696339 0.625187 0.587198 H -4.561388 -1.847417 1.323256 H -2.609698 -2.925602 0.274920 H -1.704561 -2.059028 -1.886021 H -1.401892 0.159318 -0.077925 H -5.840416 -0.348549 -0.276039 N 2.729084 1.102118 0.902359 H 2.697149 1.799105 1.648943 H 3.523437 0.499654 1.121915 FeIIIOH_CHD_N3_PARALLEL 69 Sum of electronic and thermal Free Energies= -2506.742333 Fe -0.824577 0.153619 0.109995 O 0.828399 -0.575242 -0.376752 N -1.321843 -0.161420 -2.044599 N -0.191658 2.222618 -0.654343 N -0.007388 0.531841 2.196081 N -1.122172 -1.925765 0.904000 C -0.345232 0.735036 -2.706257 H -0.549121 0.798142 -3.792060 H 0.644816 0.283385 -2.588188 C -0.354876 2.151778 -2.134016 H -1.308459 2.633646 -2.384637 H 0.427796 2.743890 -2.640053 C 1.224474 2.438382 -0.261050 H 1.540166 3.441552 -0.608467 H 1.854048 1.735300 -0.825801 C 1.544508 2.349503 1.241661 H 2.612977 2.607921 1.325928 H 1.025827 3.159695 1.774808 C 1.382154 1.026529 2.012023 H 1.948762 0.230417 1.516597 H 1.837498 1.173375 3.011217 C -0.028189 -0.803499 2.857656 H 0.831230 -0.904056 3.544263 H -0.925919 -0.842784 3.488138 C -0.030060 -1.995632 1.902656 H -0.110932 -2.921629 2.503720 H 0.912685 -2.027086 1.349632 C -0.905080 -2.912213 -0.184190 H -1.177495 -3.917389 0.190639 H 0.169423 -2.925647 -0.401440 C -1.667128 -2.633645 -1.486520 H -2.728646 -2.419422 -1.285543 H -1.670335 -3.578454 -2.053486 C -1.056558 -1.576650 -2.415284 H 0.031723 -1.708563 -2.425119 H -1.421200 -1.741046 -3.446966 C -2.702373 0.211549 -2.393958 H -2.858475 0.170214 -3.487773 H -2.928266 1.223221 -2.038980 H -3.412681 -0.472082 -1.915258 C -1.032612 3.323867 -0.145507 H -0.734529 4.287893 -0.597263 H -0.945516 3.408285 0.940996 H -2.083785 3.115084 -0.371288 C -0.791053 1.466413 3.024765 H -0.368132 1.540002 4.043852 H -1.830533 1.124354 3.077268 H -0.800767 2.466496 2.582982 C -2.434735 -2.138441 1.532891 H -2.480337 -3.125750 2.029367 H -3.229652 -2.091316 0.779593 H -2.637347 -1.357163 2.273903 N -2.597395 0.829028 0.644596 C 3.125504 -1.698638 -1.010615 C 3.636447 -1.802741 0.313809 C 4.494658 -0.862191 0.809632 C 4.942355 0.305897 -0.006936 C 4.388955 0.340355 -1.394031 C 3.537093 -0.626364 -1.853585 H 3.323482 -2.642655 0.938380 H 4.874171 -0.943595 1.831566 H 4.696000 1.253092 0.522433 H 4.689464 1.166864 -2.043278 H 3.150487 -0.575902 -2.874624 H 2.463472 -2.470524 -1.400978 H 1.504160 0.063128 -0.626014 H 6.053105 0.342368 -0.041635 N -3.732853 0.475532 0.508582 N -4.839253 0.164347 0.396902 FeIIIOH_CHD_OOCCF3_PARALLEL 73 Sum of electronic and thermal Free Energies= -2868.489624 Fe 0.102377 0.320438 0.069581 O -1.683902 0.782986 0.135261 N -0.064287 1.082711 -1.957090 N -0.444874 -1.679056 -0.963288 N 0.018509 -0.574183 2.108678 N 0.431909 2.205645 1.235759 C -1.099747 0.191460 -2.540060 H -1.220577 0.404186 -3.618047 H -2.043306 0.417646 -2.036726 C -0.757068 -1.284111 -2.366521 H 0.115438 -1.534638 -2.983401 H -1.593273 -1.889025 -2.759153 C -1.665317 -2.143930 -0.255265 H -2.037748 -3.058789 -0.756602 H -2.425442 -1.366739 -0.385223 C -1.499038 -2.468548 1.236816 H -2.449208 -2.931197 1.550170 H -0.749328 -3.261632 1.373530 C -1.252159 -1.340011 2.247193 H -2.089893 -0.629902 2.223991 H -1.276863 -1.784931 3.259311 C 0.063439 0.567590 3.077671 H -0.588489 0.358803 3.941594 H 1.084827 0.625973 3.472522 C -0.322097 1.916460 2.475467 H -0.146093 2.700854 3.235224 H -1.389405 1.939722 2.230490 C -0.173570 3.346549 0.501375 H 0.112992 4.285484 1.010670 H -1.262955 3.245223 0.583162 C 0.201465 3.433912 -0.982726 H 1.289405 3.336261 -1.119585 H -0.042148 4.457450 -1.308733 C -0.558892 2.488557 -1.920713 H -1.611410 2.452836 -1.616182 H -0.523118 2.886410 -2.951234 C 1.193954 1.007240 -2.723707 H 1.020967 1.291678 -3.776666 H 1.599682 -0.009316 -2.691861 H 1.941375 1.670966 -2.280326 C 0.581392 -2.737320 -1.002207 H 0.225500 -3.610158 -1.580115 H 0.834526 -3.077346 0.005949 H 1.498419 -2.347418 -1.454088 C 1.172602 -1.459852 2.383078 H 1.103479 -1.874147 3.404117 H 2.104260 -0.899316 2.271052 H 1.209246 -2.282244 1.666206 C 1.851375 2.469851 1.527291 H 1.958564 3.331101 2.211919 H 2.393715 2.662532 0.597631 H 2.316562 1.589784 1.985498 C -4.426294 1.136332 0.091234 C -4.626211 0.408499 1.297475 C -4.993429 -0.911207 1.274092 C -5.231857 -1.640008 -0.010008 C -5.008716 -0.812865 -1.236303 C -4.634417 0.499947 -1.164889 H -4.473746 0.914102 2.255197 H -5.134148 -1.461946 2.207949 H -4.610015 -2.560928 -0.051759 H -5.157201 -1.292967 -2.207238 H -4.481932 1.074828 -2.081554 H -4.141302 2.187967 0.129106 H -2.181035 0.500012 0.911312 H -6.263234 -2.057463 -0.018661 O 1.976194 -0.221423 -0.085439 C 3.169436 0.106719 -0.399017 O 3.635868 1.192349 -0.700093 C 4.107590 -1.136269 -0.421293 F 3.925539 -1.925762 0.650461 F 3.844159 -1.880061 -1.519900 F 5.396740 -0.793649 -0.465505 FeIIIOH_CHD_thiolate_PARALLEL 69 Sum of electronic and thermal Free Energies= -2779.421470 N -0.779089 1.596223 1.697113 N -0.146050 -1.350430 1.861036 N -0.668584 -1.573720 -1.370155 N -1.211628 1.357553 -1.699877 C 0.275748 1.054389 2.589379 C 0.046344 -0.398931 2.990789 C 1.138182 -1.917743 1.376484 C 1.039609 -2.817517 0.130903 C 0.656765 -2.237123 -1.243935 C -0.805683 -0.903346 -2.698489 C -0.443853 0.583795 -2.702371 C -0.597927 2.686285 -1.448792 C -1.042303 3.363902 -0.144641 C -0.335464 2.898706 1.133938 C -2.063159 1.750888 2.397544 C -2.608112 1.533815 -2.133416 O 1.056094 0.610459 -0.138535 Fe -0.872791 0.047532 0.134686 H 0.349324 1.661691 3.512034 H 1.220447 1.138031 2.048036 H -0.849724 -0.461497 3.622090 H 0.891519 -0.722907 3.625773 H 1.588941 -2.525484 2.186336 H 1.813928 -1.080383 1.180397 H 2.046890 -3.242923 -0.010932 H 0.405021 -3.688780 0.349188 H 1.423455 -1.521182 -1.574927 H 0.707760 -3.066656 -1.975360 H -1.843717 -1.019350 -3.030335 H -0.615223 0.979428 -3.721683 H 0.619405 0.715749 -2.479092 H -0.830043 3.351010 -2.302489 H 0.487858 2.545794 -1.420244 H -2.136400 3.318632 -0.028665 H -0.808769 4.435509 -0.250756 H 0.736496 2.812377 0.926946 H -0.453654 3.673591 1.915033 H -1.973878 2.449074 3.251102 H -2.417771 0.779603 2.761681 H -2.819166 2.131331 1.699749 H -2.654584 2.138775 -3.058678 H -3.186772 2.027975 -1.345684 H -3.083756 0.566090 -2.313990 C 3.146876 1.493547 -0.227971 C 3.482164 1.001691 -1.533343 C 4.241666 -0.118331 -1.680399 C 4.795868 -0.854600 -0.506786 C 4.518454 -0.217868 0.813441 C 3.746420 0.895394 0.927856 H 3.094142 1.526627 -2.409271 H 4.470727 -0.503558 -2.677538 H 4.407054 -1.896991 -0.503866 H 4.956882 -0.679953 1.701940 H 3.561344 1.339507 1.908107 H 2.658341 2.460953 -0.136163 H 1.478883 -0.023892 -0.725420 H 5.887308 -1.008383 -0.635051 C -1.767440 -2.559163 -1.181585 C -3.137261 -1.923744 -0.960469 C -1.033175 -2.426431 2.342088 S -3.131316 -0.630350 0.353974 H -0.599533 -2.922473 3.231101 H -1.186886 -3.186148 1.570594 H -2.017571 -2.009826 2.581495 H -0.186647 -1.421912 -3.450520 H -1.521381 -3.164677 -0.304714 H -1.796703 -3.248303 -2.048611 H -3.525127 -1.496736 -1.900638 H -3.838433 -2.726713 -0.682302 FeIIIOH_CHD_carboxylate_tethered_PARALLEL 68 Sum of electronic and thermal Free Energies= -2530.517117 C -3.365394 1.440732 -0.893916 C -3.887329 1.238194 0.415404 C -4.553208 0.088848 0.729608 C -4.773771 -0.991325 -0.274385 C -4.252486 -0.691673 -1.638909 C -3.592338 0.473839 -1.915016 H -3.739598 2.012508 1.171074 H -4.940274 -0.068651 1.739662 H -4.333714 -1.943839 0.096869 H -4.413153 -1.436556 -2.422510 H -3.219882 0.668897 -2.923887 H -2.858489 2.373987 -1.136218 H -1.307476 0.175496 -1.155588 H -5.854389 -1.245341 -0.328231 Fe 0.774828 0.114918 0.138285 O -0.922062 0.697876 -0.442510 N 1.632595 1.294272 -1.589043 N 0.874846 -1.555072 -1.270863 N -0.158305 -1.168095 1.827407 N 0.584870 1.694669 1.597312 C 1.045492 0.539810 -2.714226 H 1.464404 0.871005 -3.684340 H -0.027551 0.762099 -2.736756 C 1.271266 -0.969539 -2.590226 H 2.335628 -1.187299 -2.744930 H 0.733814 -1.478931 -3.406770 C -0.445041 -2.240075 -1.323573 H -0.372653 -3.101453 -2.013501 H -1.159525 -1.545756 -1.788719 C -1.019675 -2.755873 0.008590 H -1.981144 -3.222809 -0.261002 H -0.409763 -3.594509 0.376170 C -1.332118 -1.789015 1.166151 H -1.963786 -0.969635 0.805737 H -1.916493 -2.354754 1.919408 C -0.553583 -0.164400 2.852976 H -1.530925 -0.425164 3.297382 H 0.175465 -0.221813 3.671797 C -0.626178 1.273939 2.344083 H -0.797756 1.943780 3.208018 H -1.469783 1.378339 1.656619 C 0.341045 3.008076 0.945274 H 0.362869 3.793126 1.724895 H -0.677625 2.975483 0.539441 C 1.303610 3.391016 -0.184269 H 2.351661 3.318856 0.145350 H 1.138947 4.463973 -0.373662 C 1.095007 2.674076 -1.524559 H 0.017375 2.610431 -1.720142 H 1.549548 3.276192 -2.335244 C 3.101069 1.308885 -1.655869 H 3.452943 1.864936 -2.545371 H 3.500166 0.290029 -1.697993 H 3.514005 1.775718 -0.754053 C 1.953192 -2.429980 -0.760051 H 2.471440 -2.961060 -1.573039 H 1.528482 -3.207716 -0.114737 C 2.976918 -1.671684 0.101096 C 0.695815 -2.176234 2.476539 H 0.170277 -2.666664 3.317594 H 1.611414 -1.699980 2.847411 H 0.997078 -2.956488 1.772610 C 1.779763 1.737260 2.456685 H 2.010583 0.735632 2.834874 H 1.632821 2.430005 3.305358 H 2.645814 2.064670 1.869888 O 4.086796 -2.146938 0.285051 O 2.541936 -0.565222 0.624836 FeIIIOH_CHD_carboxylate_untethered_PARALLEL 73 Sum of electronic and thermal Free Energies= -2570.967292 C 3.593801 1.470760 0.554722 C 3.863356 1.425268 -0.844073 C 4.498335 0.348990 -1.400752 C 4.958285 -0.803913 -0.573318 C 4.690903 -0.666092 0.887845 C 4.044245 0.421146 1.403760 H 3.546142 2.260483 -1.473639 H 4.688586 0.314716 -2.476532 H 4.505289 -1.747190 -0.952608 H 5.027928 -1.472130 1.544779 H 3.858518 0.491312 2.477604 H 3.105251 2.344937 0.983463 H 1.640322 0.658594 -0.528715 H 6.041419 -0.984608 -0.746093 Fe -0.656611 0.037915 0.029403 O 1.082392 0.732272 0.252388 N -1.175791 1.900035 1.157109 N -0.450203 -0.856543 2.125354 N 0.196552 -1.785068 -0.974341 N -0.530039 0.909798 -2.035561 C -0.438749 1.669648 2.421444 H -0.705478 2.439240 3.171507 H 0.627839 1.773268 2.198080 C -0.710143 0.294953 3.029700 H -1.763118 0.239114 3.335799 H -0.116338 0.198308 3.957359 C 0.953693 -1.330226 2.222355 H 1.122260 -1.734037 3.241002 H 1.596319 -0.455172 2.094417 C 1.384914 -2.413283 1.217305 H 2.409269 -2.693037 1.514277 H 0.795597 -3.330337 1.367724 C 1.477108 -2.092559 -0.285374 H 2.151268 -1.243426 -0.427754 H 1.943791 -2.963463 -0.786959 C 0.393388 -1.398369 -2.399387 H 1.270624 -1.917760 -2.824387 H -0.480035 -1.762034 -2.954569 C 0.541772 0.102819 -2.658707 H 0.567387 0.259889 -3.753799 H 1.511696 0.462851 -2.289929 C -0.164913 2.347941 -1.992543 H -0.247156 2.764231 -3.015038 H 0.891668 2.419388 -1.704050 C -0.989628 3.210896 -1.029732 H -2.068050 3.065788 -1.197352 H -0.796573 4.257818 -1.314497 C -0.643496 3.097166 0.459956 H 0.447698 3.072327 0.563973 H -1.007603 4.001439 0.985054 C -2.621213 2.034440 1.390205 H -2.836781 2.895570 2.050435 H -3.020928 1.117948 1.833776 H -3.139863 2.175645 0.434745 C -1.401329 -1.927205 2.466884 H -1.318072 -2.210120 3.533245 H -1.216723 -2.821804 1.865370 H -2.420864 -1.587399 2.252335 C -0.697728 -2.961271 -0.943323 H -0.234013 -3.815135 -1.471917 H -1.654880 -2.702361 -1.407790 H -0.899027 -3.265524 0.086358 C -1.808240 0.723627 -2.744043 H -1.728922 1.062624 -3.794066 H -2.594192 1.300190 -2.242198 H -2.118901 -0.324954 -2.710349 O -2.496603 -0.513224 0.003847 C -3.550895 -1.045138 -0.528860 O -3.570385 -1.688533 -1.577912 C -4.825893 -0.803287 0.266738 H -4.694379 -1.150927 1.303132 H -5.027314 0.278401 0.313137 H -5.678652 -1.317656 -0.194768 3. Transition state structures for (L)(TMC)FeIIIOH/2F-CHD systems ('parallel' set, antiferromagnetically coupled reactants) FeIIIOH_2F-CHD_Br_PARALLEL 67 Sum of electronic and thermal Free Energies= -5114.914705 Fe 0.635187 0.101761 0.163225 O -1.404517 -0.058393 0.035878 N 0.371091 -1.510023 1.711837 N 0.435931 1.489124 1.916163 N 0.576320 1.764460 -1.360355 N 0.531090 -1.212902 -1.722719 C -0.449257 -0.765232 2.706095 H -0.569471 -1.360858 3.629109 H -1.440887 -0.620081 2.270536 C 0.166166 0.581758 3.075831 H 1.123392 0.416506 3.585531 H -0.491273 1.086107 3.805009 C -0.747333 2.344318 1.615589 H -0.925036 3.007990 2.482237 H -1.609022 1.680610 1.534789 C -0.658645 3.222981 0.358485 H -1.569179 3.844034 0.373791 H 0.166958 3.943440 0.454936 C -0.637280 2.566879 -1.030456 H -1.495467 1.899968 -1.136485 H -0.736476 3.369088 -1.785257 C 0.431391 1.091869 -2.690174 H -0.162122 1.727263 -3.369657 H 1.434720 1.026139 -3.128356 C -0.188818 -0.301643 -2.652699 H -0.178796 -0.711784 -3.679325 H -1.238950 -0.242915 -2.351914 C -0.238676 -2.463410 -1.467212 H -0.102018 -3.139487 -2.330146 H -1.313743 -2.234368 -1.467424 C 0.136328 -3.217232 -0.184511 H 1.225496 -3.367457 -0.135450 H -0.290773 -4.227156 -0.286613 C -0.392441 -2.657875 1.143867 H -1.433186 -2.343181 1.017500 H -0.400839 -3.469257 1.893351 C 1.607282 -2.019732 2.342380 H 1.357552 -2.710982 3.167051 H 2.213765 -1.193847 2.725400 H 2.216460 -2.542854 1.597634 C 1.597572 2.336225 2.263116 H 1.381167 2.936363 3.164860 H 1.838621 3.016966 1.441848 H 2.474764 1.704001 2.434867 C 1.761069 2.649289 -1.433455 H 1.621385 3.413392 -2.218651 H 2.653196 2.052095 -1.646995 H 1.926309 3.155954 -0.478877 C 1.844623 -1.582695 -2.289885 H 1.710958 -2.108191 -3.252685 H 2.382422 -2.231409 -1.590336 H 2.465665 -0.695026 -2.439408 Br 3.192250 0.022962 0.258701 C -3.460483 0.208625 0.432266 C -3.831431 -1.184553 0.558899 C -4.278546 -1.880335 -0.511140 C -4.386850 -1.231819 -1.856032 C -4.310644 0.261845 -1.846993 C -3.853127 0.924174 -0.761371 H -3.723035 -1.671834 1.529855 H -4.541184 -2.939214 -0.462380 F -3.341236 -1.716801 -2.658507 H -4.599149 0.765767 -2.771803 H -3.768462 2.011935 -0.773005 H -3.281859 0.776434 1.342983 H -1.669104 -0.813860 -0.498439 F -5.524582 -1.647361 -2.491327 FeIIIOH_2F-CHD_Cl_PARALLEL 67 Sum of electronic and thermal Free Energies= -3001.115440 Fe -1.193332 0.244191 -0.000017 O 0.661539 -0.603390 0.000018 N -0.316899 1.451876 1.712000 N -1.818494 -1.140456 1.645652 N -1.818465 -1.140503 -1.645651 N -0.316867 1.451825 -1.712045 C -0.048559 0.365790 2.691212 H 0.240682 0.790048 3.670248 H 0.798570 -0.216456 2.319781 C -1.258464 -0.540973 2.897930 H -2.065426 0.033416 3.369441 H -0.988926 -1.339491 3.610406 C -1.174658 -2.448658 1.337676 H -1.431802 -3.160840 2.143797 H -0.095283 -2.286964 1.380782 C -1.561140 -3.103846 0.000030 H -1.057352 -4.084541 0.000049 H -2.633577 -3.348913 0.000025 C -1.174635 -2.448696 -1.337627 H -0.095259 -2.287005 -1.380720 H -1.431767 -3.160901 -2.143732 C -1.258412 -0.541056 -2.897936 H -0.988862 -1.339595 -3.610384 H -2.065365 0.033321 -3.369478 C -0.048509 0.365711 -2.691221 H 0.240752 0.789940 -3.670264 H 0.798611 -0.216526 -2.319755 C 0.944704 2.135680 -1.313087 H 1.241135 2.820987 -2.127564 H 1.749733 1.391314 -1.255527 C 0.887573 2.929331 -0.000034 H 0.024552 3.612317 -0.000053 H 1.774442 3.582148 -0.000035 C 0.944678 2.135720 1.313045 H 1.749710 1.391354 1.255523 H 1.241094 2.821053 2.127507 C -1.243902 2.450960 2.282579 H -0.803373 2.912327 3.184647 H -2.202183 1.987655 2.534068 H -1.455643 3.225934 1.538399 C -3.274885 -1.313677 1.837612 H -3.475688 -1.954225 2.714551 H -3.727884 -1.779333 0.958203 H -3.743217 -0.332729 1.968864 C -3.274853 -1.313729 -1.837632 H -3.475641 -1.954302 -2.714555 H -3.743183 -0.332784 -1.968919 H -3.727868 -1.779360 -0.958217 C -1.243859 2.450893 -2.282671 H -0.803314 2.912233 -3.184744 H -1.455613 3.225890 -1.538518 H -2.202136 1.987582 -2.534163 Cl -3.224851 1.472669 -0.000054 C 2.158008 -2.039307 0.000045 C 2.809669 -1.690087 1.244375 C 3.846037 -0.821810 1.261943 C 4.319558 -0.174185 0.000043 C 3.846062 -0.821842 -1.261850 C 2.809693 -1.690117 -1.244281 H 2.433538 -2.123526 2.173356 H 4.345448 -0.511802 2.182226 F 3.859338 1.159197 0.000022 H 4.345490 -0.511856 -2.182131 H 2.433581 -2.123580 -2.173259 H 1.460909 -2.874461 0.000049 H 1.349659 0.070435 0.000023 F 5.681628 -0.059393 0.000055 FeIIIOH_2F-CHD_CN_PARALLEL 68 Sum of electronic and thermal Free Energies= -2633.758184 Fe 0.864941 0.177134 0.273007 O -1.052828 0.253291 -0.307536 N 1.224752 1.550115 -1.428539 N 1.193907 -1.439711 -1.372628 N 0.287828 -1.406063 1.806843 N 0.311437 1.574720 1.876852 C 0.724528 0.754450 -2.582687 H 0.958645 1.269959 -3.532018 H -0.363658 0.702029 -2.496760 C 1.321901 -0.650066 -2.637374 H 2.391459 -0.577042 -2.870423 H 0.863774 -1.196139 -3.479824 C 0.007974 -2.337117 -1.394898 H 0.174932 -3.122357 -2.156701 H -0.856781 -1.776101 -1.772422 C -0.342610 -3.053099 -0.077765 H -1.212377 -3.683840 -0.319597 H 0.458803 -3.762366 0.175498 C -0.756775 -2.266843 1.179440 H -1.621121 -1.631621 0.963406 H -1.086836 -3.009200 1.930331 C -0.267930 -0.617839 2.952427 H -1.110280 -1.159109 3.415705 H 0.514070 -0.555813 3.719439 C -0.733161 0.788806 2.587390 H -1.047473 1.309090 3.510429 H -1.596970 0.728214 1.922403 C -0.269797 2.814104 1.291547 H -0.393689 3.557372 2.099260 H -1.275197 2.566482 0.935868 C 0.523673 3.446229 0.140904 H 1.580701 3.577634 0.419083 H 0.129459 4.467501 0.021798 C 0.393757 2.770645 -1.232038 H -0.650999 2.479839 -1.389674 H 0.653376 3.498810 -2.021366 C 2.640514 1.924628 -1.620215 H 2.756685 2.549201 -2.523544 H 3.264643 1.030414 -1.713820 H 3.002374 2.479075 -0.747419 C 2.418273 -2.255460 -1.221263 H 2.539201 -2.939447 -2.080415 H 2.374163 -2.854391 -0.307385 H 3.293807 -1.602860 -1.143348 C 1.394806 -2.240637 2.321545 H 1.028649 -2.936953 3.096736 H 2.177652 -1.600246 2.741626 H 1.847961 -2.824020 1.515979 C 1.432144 1.917680 2.774332 H 1.075372 2.520507 3.628177 H 2.188977 2.485019 2.220947 H 1.919256 1.010827 3.146960 C 2.927813 0.033342 0.800061 C -3.031657 0.998583 -0.560658 C -3.732701 0.139931 0.365422 C -4.271261 -1.029981 -0.047002 C -4.124263 -1.483545 -1.464622 C -3.662599 -0.431374 -2.423986 C -3.141880 0.734564 -1.977663 H -3.809093 0.442520 1.411380 H -4.788654 -1.715237 0.627630 F -3.191406 -2.532862 -1.490825 H -3.735051 -0.680680 -3.484715 H -2.770435 1.480622 -2.682837 H -2.759553 2.001583 -0.240099 H -1.352239 -0.511762 -0.808275 F -5.287839 -2.050938 -1.906518 N 4.047624 0.006357 1.130624 FeIIIOH_2F-CHD_NC_PARALLEL 68 Sum of electronic and thermal Free Energies= -2633.759477 N 0.117824 1.853587 -1.457564 N 1.502424 -0.748860 -1.913992 N 1.460957 -1.373548 1.320455 N 0.092925 1.207369 1.891245 C -0.211631 0.995459 -2.627320 C 0.945440 0.083259 -3.029118 C 0.850806 -2.088336 -1.853563 C 1.231051 -2.987649 -0.666131 C 0.811895 -2.593857 0.759614 C 0.906015 -1.030188 2.669424 C -0.236286 -0.016679 2.667286 C -1.110902 2.052960 1.662237 C -1.000951 3.058467 0.508509 C -1.108643 2.506435 -0.919610 C 1.117100 2.878999 -1.818707 C 1.116950 2.004104 2.596553 O -1.014577 -0.435369 -0.185369 Fe 0.857195 0.294572 -0.054830 H -0.487336 1.617429 -3.498371 H -1.085009 0.397841 -2.354686 H 1.768286 0.692245 -3.423094 H 0.616251 -0.565049 -3.858938 H 1.089849 -2.635755 -2.784239 H -0.227459 -1.917870 -1.845548 H 0.729910 -3.949702 -0.861146 H 2.304347 -3.226430 -0.697110 H -0.267768 -2.422035 0.793269 H 1.039872 -3.446617 1.425837 H 1.734045 -0.633295 3.269048 H -0.469574 0.241164 3.717091 H -1.144901 -0.466016 2.254335 H -1.335797 2.602913 2.594181 H -1.979892 1.399835 1.501194 H -0.097495 3.676764 0.621258 H -1.843047 3.757588 0.631850 H -1.920863 1.772935 -0.961145 H -1.387790 3.330687 -1.600534 H 0.725312 3.534810 -2.616361 H 2.046269 2.408837 -2.154089 H 1.365703 3.482480 -0.939488 H 0.744358 2.319822 3.587610 H 1.373780 2.889259 2.005475 H 2.038028 1.427490 2.718840 C -2.662961 -1.480374 -1.007860 C -3.607033 -0.384877 -1.044838 C -4.421514 -0.143426 0.007168 C -4.333249 -0.982410 1.243669 C -3.617529 -2.285486 1.077206 C -2.810886 -2.493615 0.012846 H -3.635462 0.256821 -1.927529 H -5.129307 0.687667 0.033597 F -3.642591 -0.234685 2.217730 H -3.741340 -3.013191 1.881824 H -2.249437 -3.424325 -0.084825 H -2.141227 -1.738850 -1.927039 H -1.638556 -0.070901 0.451314 F -5.573309 -1.178797 1.779351 N 2.670996 1.256285 0.185421 C 2.917952 -1.583307 1.472048 C 3.733443 1.755083 0.256067 C 2.958544 -0.886459 -2.128753 H 3.164058 -1.361123 -3.104425 H 3.409836 -1.500966 -1.345283 H 3.430779 0.100699 -2.087476 H 0.566639 -1.945910 3.182078 H 3.376371 -1.836335 0.512814 H 3.118652 -2.404095 2.182753 H 3.386955 -0.660097 1.827225 FeIIIOH_2F-CHD_NCS_PARALLEL 69 Sum of electronic and thermal Free Energies= -3031.892493 Fe 0.522689 -0.000173 0.150137 O -1.478232 0.270338 0.072697 N 0.526654 1.469645 -1.569226 N 0.340518 -1.517370 -1.534239 N 0.349162 -1.561336 1.743011 N 0.487294 1.431107 1.820658 C -0.243364 0.740486 -2.607894 H -0.147765 1.247533 -3.585979 H -1.309164 0.793133 -2.362280 C 0.205929 -0.710051 -2.790070 H 1.186472 -0.712382 -3.281332 H -0.488339 -1.206514 -3.488967 C -0.872604 -2.339983 -1.259425 H -0.973113 -3.092437 -2.064190 H -1.753741 -1.695536 -1.337528 C -0.887450 -3.094614 0.081691 H -1.826854 -3.671073 0.078733 H -0.096704 -3.859362 0.087531 C -0.887023 -2.329677 1.416798 H -1.715282 -1.617928 1.429927 H -1.062203 -3.065480 2.223863 C 0.186785 -0.765907 3.000705 H -0.490724 -1.289392 3.696733 H 1.166046 -0.729600 3.493615 C -0.327712 0.655201 2.792180 H -0.356606 1.167904 3.770829 H -1.349931 0.626459 2.409361 C -0.214423 2.685796 1.429945 H -0.134235 3.403071 2.266715 H -1.275596 2.442401 1.309896 C 0.287991 3.352599 0.142837 H 1.382052 3.473429 0.162441 H -0.112278 4.378723 0.151791 C -0.172389 2.724804 -1.178839 H -1.243013 2.500691 -1.109561 H -0.047303 3.462989 -1.992157 C 1.883728 1.779037 -2.062513 H 1.832634 2.440443 -2.945975 H 2.412685 0.858606 -2.328953 H 2.467888 2.270327 -1.276943 C 1.516253 -2.401557 -1.702580 H 1.376100 -3.071673 -2.569157 H 1.671913 -3.017433 -0.813764 H 2.416478 -1.795855 -1.846979 C 1.499036 -2.471647 1.930853 H 1.326795 -3.140039 2.792866 H 2.411103 -1.887770 2.096034 H 1.656946 -3.090566 1.044198 C 1.820874 1.742478 2.372561 H 1.727613 2.359161 3.284009 H 2.416288 2.284181 1.629502 H 2.363614 0.822398 2.611363 N 2.548170 -0.138262 0.097028 C -3.437335 0.565832 0.714455 C -4.010153 -0.733757 0.433746 C -4.545067 -1.001578 -0.778382 C -4.488900 0.023909 -1.864920 C -4.275724 1.429406 -1.398039 C -3.753050 1.666002 -0.174452 H -3.991498 -1.499094 1.211696 H -4.966978 -1.973037 -1.043756 F -3.399305 -0.313262 -2.705101 H -4.498094 2.221579 -2.115839 H -3.532125 2.685149 0.148591 H -3.166075 0.795865 1.742795 H -1.836718 0.142824 -0.811993 F -5.581213 -0.060913 -2.674659 C 3.726586 -0.209313 0.206272 S 5.334677 -0.308564 0.367511 FeIIIOH_2F-CHD_OH_PARALLEL 68 Sum of electronic and thermal Free Energies= -2616.7610626 Fe 1.311675 0.377478 0.000118 O -0.543214 -0.620680 -0.000114 N 0.315881 1.520529 -1.696537 N 1.997023 -0.962457 -1.635248 N 1.997037 -0.963053 1.634869 N 0.315884 1.519944 1.697003 C 0.128174 0.426243 -2.680076 H -0.182155 0.832440 -3.661530 H -0.680785 -0.212029 -2.315571 C 1.395289 -0.401672 -2.884971 H 2.160927 0.224168 -3.360474 H 1.176736 -1.215977 -3.597350 C 1.477997 -2.324275 -1.339681 H 1.802147 -3.009118 -2.146248 H 0.387648 -2.261704 -1.387662 C 1.915274 -2.946108 -0.000542 H 1.496251 -3.965823 -0.000729 H 3.004724 -3.099989 -0.000551 C 1.477971 -2.324743 1.338807 H 0.387621 -2.262162 1.386791 H 1.802066 -3.009889 2.145139 C 1.395296 -0.402673 2.884772 H 1.176746 -1.217211 3.596887 H 2.160931 0.223020 3.360477 C 0.128171 0.425283 2.680117 H -0.182243 0.831090 3.661704 H -0.680728 -0.212848 2.315249 C -0.983912 2.131457 1.316679 H -1.312587 2.801444 2.133105 H -1.745256 1.341057 1.267036 C -0.992019 2.924515 0.000482 H -0.190826 3.679492 0.000646 H -1.929624 3.502566 0.000589 C -0.983884 2.132020 -1.316050 H -1.745382 1.341719 -1.266783 H -1.312458 2.802355 -2.132228 C 1.219032 2.558753 -2.224580 H 0.835967 2.966658 -3.178102 H 2.224995 2.153266 -2.368441 H 1.302530 3.379198 -1.502360 C 3.465210 -0.968952 -1.799566 H 3.756751 -1.519145 -2.712059 H 3.947256 -1.448471 -0.943817 H 3.821292 0.066516 -1.841290 C 3.465220 -0.969647 1.799196 H 3.756741 -1.520186 2.711487 H 3.821324 0.065798 1.841298 H 3.947258 -1.448861 0.943271 C 1.218950 2.558026 2.225457 H 0.835793 2.965615 3.179079 H 1.302481 3.378708 1.503509 H 2.224915 2.152528 2.369277 O 2.855910 1.476653 0.000406 C -1.867491 -2.064138 -0.000080 C -2.571540 -1.794366 -1.242135 C -3.680163 -1.020779 -1.258573 C -4.196355 -0.405318 -0.000109 C -3.680226 -1.020827 1.258356 C -2.571591 -1.794391 1.241947 H -2.168706 -2.203901 -2.171110 H -4.213633 -0.767619 -2.177198 F -3.835039 0.963469 -0.000083 H -4.213754 -0.767714 2.176961 H -2.168819 -2.203977 2.170925 H -1.139531 -2.873571 -0.000082 H -1.237348 0.047749 -0.001148 F -5.566035 -0.380586 -0.000144 H 2.838103 2.441460 0.000633 FeIIIOH_2F-CHD_NH2_PARALLEL 69 Sum of electronic and thermal Free Energies= -2596.871741 Fe 1.355882 0.403324 0.000220 O -0.539611 -0.626697 -0.000414 N 0.289857 1.523014 -1.701894 N 2.007203 -0.960669 -1.647722 N 2.006975 -0.962123 1.647050 N 0.289624 1.521536 1.703134 C 0.121361 0.419468 -2.678450 H -0.199163 0.814288 -3.661721 H -0.674844 -0.231721 -2.310014 C 1.400234 -0.389230 -2.888485 H 2.159529 0.253067 -3.352063 H 1.193675 -1.196412 -3.613392 C 1.469491 -2.312112 -1.341402 H 1.779381 -3.006326 -2.145992 H 0.380623 -2.235229 -1.384104 C 1.905143 -2.934430 -0.001212 H 1.482661 -3.952804 -0.001694 H 2.994181 -3.092770 -0.001204 C 1.469300 -2.313296 1.339465 H 0.380423 -2.236450 1.382081 H 1.779071 -3.008222 2.143486 C 1.399823 -0.391756 2.888223 H 1.193150 -1.199567 3.612396 H 2.159054 0.250131 3.352474 C 0.120986 0.417139 2.678706 H -0.199680 0.811105 3.662274 H -0.675174 -0.233720 2.309594 C -1.023226 2.100215 1.316687 H -1.372447 2.762384 2.131281 H -1.767057 1.293552 1.265141 C -1.043910 2.893791 0.001115 H -0.251853 3.658207 0.001504 H -1.989928 3.458134 0.001293 C -1.023034 2.101360 -1.315146 H -1.766878 1.294651 -1.264421 H -1.372119 2.764246 -2.129216 C 1.150142 2.585466 -2.253301 H 0.733334 2.977046 -3.200202 H 2.164803 2.208846 -2.411789 H 1.227191 3.410253 -1.534982 C 3.470450 -1.005941 -1.836523 H 3.737146 -1.618688 -2.716665 H 3.962272 -1.437267 -0.959535 H 3.846495 0.015337 -1.964958 C 3.470190 -1.007581 1.836059 H 3.736715 -1.620967 2.715808 H 3.846247 0.013595 1.965278 H 3.962147 -1.438311 0.958853 C 1.149819 2.583512 2.255598 H 0.732837 2.974292 3.202752 H 1.227015 3.408908 1.537993 H 2.164446 2.206746 2.413956 C -1.834129 -2.036133 -0.001038 C -2.552926 -1.784979 -1.241670 C -3.674957 -1.030743 -1.257273 C -4.201951 -0.424187 -0.000209 C -3.674904 -1.031967 1.256244 C -2.552873 -1.786190 1.239866 H -2.147676 -2.191584 -2.171047 H -4.215375 -0.791214 -2.175560 F -3.873073 0.953924 0.000450 H -4.215291 -0.793338 2.174784 H -2.147597 -2.193711 2.168830 H -1.116876 -2.855611 -0.001460 H -1.222486 0.052558 -0.000045 F -5.573754 -0.426882 -0.000179 N 2.905115 1.558905 0.000862 H 2.943439 2.578212 0.001269 H 3.872425 1.233055 0.000637 FeIIIOH_2F-CHD_N3_PARALLEL 69 Sum of electronic and thermal Free Energies= -2705.0792511 Fe -1.118398 0.000183 0.000123 O 0.830906 0.598376 -0.000005 N -0.417456 -1.318666 -1.709113 N -1.575194 1.428212 -1.650605 N -1.574879 1.427910 1.651203 N -0.417119 -1.318968 1.708990 C 0.003250 -0.282784 -2.687482 H 0.239594 -0.743801 -3.664386 H 0.918215 0.179830 -2.308898 C -1.070391 0.781235 -2.903574 H -1.933889 0.329573 -3.407432 H -0.678389 1.547830 -3.593451 C -0.810796 2.667786 -1.336425 H -0.990337 3.403368 -2.142691 H 0.248595 2.400539 -1.371756 C -1.139105 3.355037 0.000431 H -0.550175 4.286898 0.000461 H -2.185378 3.694700 0.000557 C -0.810551 2.667548 1.337105 H 0.248848 2.400305 1.372198 H -0.989954 3.402985 2.143535 C -1.069833 0.780710 2.903960 H -0.677699 1.547181 3.593898 H -1.933232 0.328955 3.407903 C 0.003770 -0.283269 2.687471 H 0.240295 -0.744466 3.664246 H 0.918664 0.179416 2.308802 C 0.729010 -2.181813 1.313517 H 0.921390 -2.903119 2.128507 H 1.633607 -1.562018 1.254037 C 0.557381 -2.958532 -0.000299 H -0.394818 -3.510837 -0.000247 H 1.339528 -3.733803 -0.000447 C 0.728746 -2.181585 -1.314016 H 1.633357 -1.561806 -1.254610 H 0.920961 -2.902752 -2.129167 C -1.493570 -2.159418 -2.269393 H -1.157738 -2.651158 -3.200098 H -2.382757 -1.557267 -2.481692 H -1.784047 -2.933241 -1.550287 C -3.011384 1.726217 -1.833042 H -3.166598 2.380506 -2.709082 H -3.417408 2.228309 -0.950840 H -3.563712 0.788727 -1.961077 C -3.011037 1.725869 1.833964 H -3.166095 2.379993 2.710154 H -3.563335 0.788351 1.961925 H -3.417228 2.228123 0.951931 C -1.493128 -2.159825 2.269312 H -1.157127 -2.651732 3.199868 H -1.783725 -2.933521 1.550116 H -2.382282 -1.557720 2.481878 N -2.969009 -0.801693 0.000205 C 2.456521 1.847654 -0.000040 C 3.071482 1.432988 -1.244208 C 4.000921 0.451302 -1.261685 C 4.385869 -0.252883 -0.000524 C 4.001228 0.451003 1.260899 C 3.071781 1.432690 1.243881 H 2.751064 1.910127 -2.172671 H 4.465681 0.088999 -2.180995 F 3.751217 -1.515189 -0.000594 H 4.466212 0.088482 2.180009 H 2.751591 1.909608 2.172536 H 1.861913 2.758699 0.000140 H 1.431909 -0.155007 -0.000147 F 5.719971 -0.549722 -0.000722 N -3.584408 -1.825281 0.000166 N -4.194233 -2.808145 0.000130 FeIIIOH_2F-CHD_OOCCF3_PARALLEL 73 Sum of electronic and thermal Free Energies= -3066.826056 Fe 0.397392 0.151230 0.124998 O -1.569822 0.304284 0.497047 N -0.097837 1.299452 -1.736114 N -0.017690 -1.624211 -1.231412 N 0.742697 -1.138881 1.916980 N 0.656595 1.806937 1.531640 C -1.042316 0.393321 -2.434279 H -1.226025 0.748347 -3.465153 H -2.014564 0.440470 -1.933514 C -0.535735 -1.047054 -2.515698 H 0.281957 -1.091790 -3.245106 H -1.341650 -1.681855 -2.919935 C -1.039821 -2.475534 -0.555770 H -1.244432 -3.350410 -1.200931 H -1.979203 -1.914686 -0.504502 C -0.666347 -3.004807 0.838428 H -1.512796 -3.641564 1.143059 H 0.185127 -3.697026 0.761231 C -0.449442 -2.031526 2.008203 H -1.323410 -1.383653 2.112078 H -0.362565 -2.632393 2.932611 C 0.787767 -0.174868 3.062404 H 0.307242 -0.616627 3.951415 H 1.841942 -0.025598 3.325666 C 0.139111 1.175396 2.773401 H 0.298212 1.839827 3.641916 H -0.938305 1.048627 2.650299 C -0.190180 2.966289 1.134219 H 0.038364 3.810327 1.809489 H -1.234461 2.683598 1.308335 C -0.037666 3.425097 -0.321736 H 1.023163 3.559580 -0.583005 H -0.477747 4.433240 -0.374924 C -0.761393 2.583345 -1.380284 H -1.767589 2.344422 -1.016914 H -0.880245 3.182355 -2.301517 C 1.086689 1.554297 -2.580239 H 0.791166 2.055898 -3.518998 H 1.588625 0.611057 -2.819739 H 1.812566 2.168818 -2.040082 C 1.174988 -2.437808 -1.561729 H 0.914714 -3.226082 -2.289847 H 1.580100 -2.915941 -0.667387 H 1.961230 -1.795107 -1.966646 C 1.994413 -1.925561 1.936291 H 2.082743 -2.488282 2.882334 H 2.851910 -1.256581 1.823517 H 2.023995 -2.634975 1.106391 C 2.062234 2.228259 1.690809 H 2.152705 2.980392 2.494267 H 2.438920 2.641886 0.750370 H 2.692115 1.366339 1.935130 C -3.349943 0.676072 1.536145 C -3.857362 -0.674417 1.652442 C -4.626449 -1.204256 0.675141 C -4.902864 -0.419486 -0.567603 C -4.713464 1.059343 -0.438708 C -3.948288 1.559606 0.556490 H -3.596579 -1.262929 2.533867 H -5.012408 -2.225147 0.705420 F -3.998503 -0.874248 -1.559651 H -5.159231 1.679186 -1.219266 H -3.746573 2.630631 0.619181 H -2.864360 1.120247 2.402678 H -2.116761 -0.046962 -0.213863 F -6.134348 -0.712855 -1.068520 O 2.366021 0.014888 -0.372530 C 3.512359 0.492705 -0.644796 O 3.829521 1.632939 -0.953883 C 4.649074 -0.560953 -0.487971 F 4.947805 -0.706531 0.824551 F 4.292552 -1.771489 -0.950884 F 5.769785 -0.196473 -1.116782 FeIIIOH_2F-CHD_thiolate_PARALLEL 69 Sum of electronic and thermal Free Energies= -2977.757254 N -1.685048 0.309913 1.808970 N -0.624671 -2.182940 0.535004 N 0.270220 -0.446119 -2.119511 N -0.652971 2.140843 -0.908363 C -0.979299 -0.735752 2.596723 C -1.055054 -2.120826 1.964259 C 0.820950 -2.517487 0.404500 C 1.400699 -2.503442 -1.021978 C 1.520902 -1.199678 -1.834815 C 0.565401 0.893502 -2.716225 C 0.588880 2.054569 -1.719080 C -0.466122 3.004275 0.288424 C -1.536355 2.838744 1.378614 C -1.352596 1.660671 2.341885 C -3.146520 0.104667 1.804039 C -1.763140 2.672273 -1.723336 O 0.968762 0.401284 0.657042 Fe -0.868244 0.004090 -0.193092 H -1.395006 -0.791145 3.619518 H 0.064389 -0.424885 2.674633 H -2.089874 -2.483312 2.010628 H -0.457785 -2.818987 2.576556 H 0.980851 -3.535679 0.808378 H 1.378989 -1.831196 1.045451 H 2.437381 -2.860426 -0.915448 H 0.900718 -3.269779 -1.631746 H 2.237874 -0.519057 -1.355041 H 2.002023 -1.461741 -2.796406 H -0.192553 1.095535 -3.481743 H 0.746823 2.991618 -2.284644 H 1.429922 1.947140 -1.029906 H -0.442705 4.059785 -0.038943 H 0.516179 2.772386 0.712441 H -2.546956 2.834673 0.942219 H -1.495708 3.746727 2.000613 H -0.306948 1.633031 2.666883 H -1.959374 1.834581 3.248813 H -3.553179 0.126203 2.830976 H -3.395646 -0.854957 1.336290 H -3.624164 0.892623 1.209085 H -1.552681 3.715051 -2.023357 H -2.699193 2.636109 -1.156689 H -1.910009 2.065493 -2.620470 C 2.375634 1.014981 2.006185 C 3.271449 1.686185 1.084813 C 4.334012 1.040433 0.553457 C 4.618800 -0.385854 0.898964 C 3.870448 -0.910178 2.080347 C 2.806989 -0.241671 2.581384 H 3.053556 2.717433 0.799364 H 5.008103 1.505482 -0.168994 F 4.299660 -1.182097 -0.216317 H 4.203855 -1.872388 2.474806 H 2.243948 -0.657698 3.419340 H 1.671215 1.624287 2.568393 H 1.684353 0.075655 0.101369 F 5.966764 -0.574319 1.065682 C -0.589646 -1.230323 -3.045184 C -2.023364 -0.720415 -3.141360 C -1.441084 -3.222027 -0.127700 S -2.796165 -0.464558 -1.491445 H -1.294378 -4.200445 0.365539 H -1.168519 -3.321416 -1.181610 H -2.497844 -2.937985 -0.095616 H 1.531371 0.866915 -3.248370 H -0.611680 -2.262933 -2.683978 H -0.124325 -1.254511 -4.049687 H -2.073108 0.217010 -3.719191 H -2.610772 -1.459279 -3.707956 FeIIIOH_2F-CHD_carboxylate_tethered_PARALLEL 68 Sum of electronic and thermal Free Energies= -2728.852277 C -3.322302 0.807838 -0.400504 C -3.930084 -0.267779 0.354631 C -4.358801 -1.391380 -0.262445 C -4.177303 -1.567779 -1.735599 C -3.875175 -0.311863 -2.490732 C -3.465943 0.802087 -1.843100 H -4.020700 -0.167495 1.438013 H -4.798290 -2.233581 0.276039 F -3.109556 -2.463062 -1.938046 H -3.960189 -0.368780 -3.577916 H -3.198797 1.702096 -2.400751 H -3.160878 1.762970 0.095387 H -1.523163 -0.387898 -1.014500 F -5.258938 -2.204053 -2.279684 Fe 0.559570 0.264501 0.296013 O -1.340266 0.270451 -0.333981 N 0.902007 1.914231 -1.137217 N 1.116123 -1.035266 -1.467929 N 0.162375 -1.532704 1.612891 N -0.013695 1.388625 2.047773 C 0.518019 1.261197 -2.416397 H 0.763439 1.915270 -3.273183 H -0.568213 1.131233 -2.405035 C 1.215507 -0.085613 -2.623210 H 2.280867 0.087201 -2.820230 H 0.811042 -0.553738 -3.535393 C 0.090906 -2.090379 -1.680093 H 0.414362 -2.748343 -2.508231 H -0.826672 -1.608657 -2.044984 C -0.235676 -2.992754 -0.475044 H -1.028664 -3.667384 -0.834543 H 0.619027 -3.653453 -0.267569 C -0.771350 -2.409177 0.846061 H -1.683343 -1.833738 0.661302 H -1.051759 -3.264619 1.488733 C -0.486454 -0.954441 2.833291 H -1.318760 -1.596495 3.166191 H 0.254338 -0.969591 3.642540 C -1.011494 0.467630 2.655773 H -1.340628 0.850319 3.638902 H -1.878921 0.459139 1.991689 C -0.664664 2.680941 1.694809 H -0.791320 3.272486 2.619194 H -1.671967 2.444805 1.331992 C 0.049000 3.532799 0.640098 H 1.089855 3.736112 0.934489 H -0.449166 4.514834 0.656260 C -0.028754 3.027385 -0.806749 H -1.045644 2.669031 -1.007860 H 0.167491 3.867262 -1.497558 C 2.293150 2.407570 -1.188746 H 2.385409 3.223610 -1.927138 H 2.980298 1.601679 -1.461249 H 2.601536 2.772579 -0.202950 C 2.448891 -1.599004 -1.167776 H 3.046732 -1.752975 -2.079407 H 2.341405 -2.590518 -0.711031 C 3.248770 -0.747209 -0.165222 C 1.352557 -2.293859 2.050200 H 1.066245 -3.084412 2.766063 H 2.075200 -1.615914 2.517186 H 1.848446 -2.770618 1.202062 C 1.151497 1.606345 2.927842 H 1.703015 0.670595 3.068917 H 0.836171 2.002849 3.909064 H 1.839609 2.317635 2.456349 O 4.461931 -0.886830 -0.097102 O 2.535289 0.036623 0.577561 FeIIIOH_2F-CHD_carboxylate_untethered_PARALLEL 73 Sum of electronic and thermal Free Energies= -2769.301471 C 2.686367 1.765579 -0.487385 C 3.278925 1.010130 -1.572365 C 4.198042 0.049804 -1.328179 C 4.605837 -0.279407 0.071628 C 4.226788 0.740931 1.097311 C 3.312257 1.696766 0.818029 H 2.954174 1.213754 -2.594567 H 4.644986 -0.557849 -2.117766 F 4.001325 -1.499794 0.427357 H 4.695385 0.637282 2.078227 H 3.009538 2.413361 1.584118 H 2.113475 2.657195 -0.732985 H 1.626476 -0.058879 0.242802 F 5.948336 -0.539798 0.130697 Fe -0.919222 0.052716 0.005497 O 1.035542 0.618075 -0.102299 N -1.030265 1.501655 1.669820 N -0.329577 -1.391663 1.697068 N -0.496517 -1.510382 -1.574380 N -1.249418 1.371235 -1.710452 C -0.029810 0.958260 2.626127 H -0.072180 1.511754 3.582292 H 0.959692 1.123002 2.191950 C -0.238323 -0.526149 2.914985 H -1.169276 -0.656839 3.480467 H 0.572529 -0.876711 3.576043 C 0.980092 -2.014811 1.364981 H 1.240724 -2.734141 2.164637 H 1.760937 -1.245305 1.427137 C 1.071119 -2.774478 0.027921 H 2.099589 -3.166684 -0.006837 H 0.429241 -3.666122 0.073761 C 0.865159 -2.059433 -1.321062 H 1.583045 -1.240770 -1.434970 H 1.096275 -2.794370 -2.115311 C -0.560644 -0.749327 -2.861756 H 0.179415 -1.145950 -3.577587 H -1.547767 -0.937168 -3.302062 C -0.350516 0.755656 -2.722809 H -0.503087 1.227228 -3.710910 H 0.675612 0.957208 -2.407223 C -0.821350 2.763396 -1.409400 H -1.149535 3.416955 -2.237734 H 0.273570 2.776947 -1.414285 C -1.319664 3.344492 -0.080625 H -2.412364 3.243249 0.007204 H -1.136369 4.429267 -0.132251 C -0.616157 2.848086 1.189855 H 0.463704 2.808261 1.008094 H -0.782405 3.575738 2.004830 C -2.371487 1.565046 2.282267 H -2.362310 2.221592 3.170447 H -2.708038 0.563478 2.562600 H -3.093267 1.950527 1.554275 C -1.331835 -2.445410 1.964383 H -1.045494 -3.039931 2.850259 H -1.421404 -3.120774 1.109942 H -2.310639 -1.983339 2.123030 C -1.484563 -2.609727 -1.654098 H -1.251443 -3.273148 -2.506696 H -2.492594 -2.193512 -1.758354 H -1.466978 -3.211978 -0.742420 C -2.657938 1.352198 -2.153140 H -2.771734 1.899226 -3.106175 H -3.287657 1.827012 -1.391346 H -3.018021 0.324535 -2.262207 O -2.795774 -0.517290 0.263844 C -4.008598 -0.836779 -0.045095 O -4.367948 -1.234297 -1.156367 C -5.015333 -0.677669 1.086648 H -5.090582 0.385829 1.362960 H -6.004395 -1.045409 0.784406 H -4.672328 -1.219561 1.981674 4. Transition state structures for (L)(TMC)FeIIIOH/2F-CHD systems ('parallel' set, ferromagnetically coupled reactants) FeIIIOH_2F-CHD_Br_PARALLEL 67 Sum of electronic and thermal Free Energies= -5114.909548 Fe 0.688402 0.086094 0.024424 O -1.317198 -0.021369 -0.260973 N 0.321145 -1.627514 1.436342 N 0.293800 1.343833 1.907396 N 0.692319 1.960005 -1.271913 N 0.743955 -0.991222 -1.908786 C -0.570135 -0.997485 2.442324 H -0.711946 -1.670390 3.308068 H -1.556727 -0.871371 1.985781 C -0.028675 0.332621 2.960875 H 0.896353 0.143038 3.518836 H -0.746320 0.752273 3.687000 C -0.852587 2.262293 1.654764 H -1.016450 2.872566 2.563057 H -1.774694 1.671041 1.558721 C -0.707414 3.230116 0.468542 H -1.626279 3.838621 0.472617 H 0.098085 3.947310 0.683550 C -0.565561 2.701503 -0.968673 H -1.400680 2.038430 -1.210427 H -0.626881 3.572836 -1.648108 C 0.676323 1.401485 -2.657621 H 0.132753 2.083979 -3.334555 H 1.715491 1.380417 -3.009162 C 0.073697 0.006299 -2.781646 H 0.132213 -0.307260 -3.840388 H -0.979629 0.031647 -2.500000 C -0.074052 -2.230669 -1.812622 H 0.049090 -2.801061 -2.751507 H -1.121857 -1.930321 -1.758906 C 0.230629 -3.142432 -0.619136 H 1.312442 -3.319431 -0.515863 H -0.207540 -4.121970 -0.862974 C -0.393603 -2.717074 0.714307 H -1.415129 -2.374603 0.525927 H -0.459833 -3.592851 1.385401 C 1.523325 -2.179958 2.093159 H 1.236561 -2.954829 2.826999 H 2.086382 -1.387128 2.594961 H 2.189640 -2.616996 1.341870 C 1.441005 2.142457 2.395656 H 1.179375 2.654708 3.339147 H 1.730256 2.896478 1.659121 H 2.304682 1.489214 2.551058 C 1.850326 2.875327 -1.177890 H 1.760250 3.689422 -1.919783 H 2.775299 2.315135 -1.348426 H 1.915982 3.322172 -0.182349 C 2.081457 -1.326521 -2.432578 H 1.996556 -1.773894 -3.439826 H 2.578346 -2.033424 -1.759452 H 2.713614 -0.434661 -2.478604 Br 3.212023 0.090752 0.340938 C -3.443548 -0.176597 -0.853661 C -3.876659 -1.003429 0.245923 C -4.109676 -2.324317 0.071797 C -3.908104 -2.976597 -1.261165 C -3.666305 -2.034925 -2.401583 C -3.427396 -0.720949 -2.186980 H -4.016795 -0.545566 1.227492 H -4.425480 -2.981319 0.884880 F -2.822080 -3.843034 -1.169431 H -3.664732 -2.480868 -3.398477 H -3.236683 -0.050682 -3.026747 H -3.481926 0.906340 -0.745445 H -1.686679 0.429443 0.506148 F -4.976693 -3.785125 -1.548571 FeIIIOH_2F-CHD_Cl_PARALLEL 67 Sum of electronic and thermal Free Energies= -3001.110941 Fe 1.219709 -0.041174 0.250023 O -0.451760 0.197310 -0.848604 N 2.175946 1.052106 -1.502969 N 1.655183 -1.862839 -1.008570 N -0.021347 -1.168109 1.773086 N 0.420040 1.761070 1.362061 C 1.871658 0.110105 -2.607826 H 2.413428 0.400699 -3.527792 H 0.800441 0.176034 -2.818398 C 2.243339 -1.333967 -2.272036 H 3.334231 -1.410973 -2.180528 H 1.961100 -1.976176 -3.125274 C 0.342795 -2.520061 -1.249349 H 0.508058 -3.405613 -1.893543 H -0.267872 -1.813055 -1.815581 C -0.424767 -2.989404 -0.001615 H -1.299359 -3.538107 -0.388288 H 0.158787 -3.752025 0.535515 C -0.999378 -1.965231 0.990539 H -1.629566 -1.254180 0.456784 H -1.652350 -2.513818 1.697260 C -0.709014 -0.118264 2.577892 H -1.711123 -0.464724 2.885195 H -0.131791 0.019374 3.501083 C -0.866230 1.228532 1.874410 H -1.325809 1.940406 2.585528 H -1.551758 1.123277 1.030026 C 0.203730 2.922106 0.459673 H -0.025195 3.812122 1.074547 H -0.709257 2.740048 -0.127278 C 1.368589 3.256310 -0.483696 H 2.311737 3.313715 0.079929 H 1.186797 4.279456 -0.848706 C 1.544523 2.377930 -1.731213 H 0.567138 2.217004 -2.208132 H 2.142627 2.933935 -2.476846 C 3.632778 1.230555 -1.354814 H 4.067386 1.657049 -2.277801 H 4.114990 0.275250 -1.127664 H 3.841615 1.896475 -0.510397 C 2.609275 -2.828552 -0.427760 H 2.792888 -3.665433 -1.126758 H 2.222812 -3.237936 0.509821 H 3.551112 -2.319793 -0.197681 C 0.733298 -2.039737 2.693585 H 0.055002 -2.518177 3.424258 H 1.493219 -1.451142 3.218443 H 1.255443 -2.825307 2.139561 C 1.295528 2.173855 2.476363 H 0.814884 2.974480 3.068154 H 2.253353 2.532265 2.084209 H 1.520078 1.320915 3.122977 Cl 3.190853 -0.196510 1.473985 C -2.292981 0.157091 -2.097888 C -2.840541 1.404255 -1.622086 C -3.804489 1.419777 -0.672811 C -4.314561 0.143797 -0.075002 C -3.913208 -1.103462 -0.803215 C -2.932630 -1.080759 -1.734063 H -2.465181 2.340654 -2.040821 H -4.229725 2.343279 -0.274321 F -3.841942 0.052669 1.232810 H -4.417654 -2.022442 -0.497105 H -2.617722 -2.002660 -2.225461 H -1.636191 0.166825 -2.966277 H -0.473541 1.146805 -1.019171 F -5.675939 0.197260 0.043994 FeIIIOH_2F-CHD_CN_PARALLEL 68 Sum of electronic and thermal Free Energies= -2633.760899 Fe 0.855442 0.072151 0.342657 O -1.122826 0.156453 -0.029602 N 1.026263 1.357812 -1.485081 N 1.048147 -1.612614 -1.153418 N 0.457396 -1.365485 2.035608 N 0.372465 1.648111 1.815419 C 0.516932 0.461170 -2.551247 H 0.738065 0.881849 -3.549369 H -0.577205 0.425819 -2.494285 C 1.111897 -0.944838 -2.490698 H 2.168957 -0.891987 -2.777971 H 0.615986 -1.569036 -3.253332 C -0.150627 -2.490472 -1.024658 H -0.056540 -3.315541 -1.755788 H -1.034066 -1.921744 -1.332517 C -0.383541 -3.122622 0.358030 H -1.278871 -3.754842 0.241077 H 0.426463 -3.833119 0.580402 C -0.661352 -2.242124 1.588319 H -1.515278 -1.592247 1.389316 H -0.936194 -2.912971 2.424399 C 0.038231 -0.456731 3.144869 H -0.700463 -0.963517 3.790243 H 0.921970 -0.279006 3.770182 C -0.540685 0.883526 2.702654 H -0.782480 1.472762 3.606439 H -1.473278 0.723566 2.158156 C -0.348381 2.780640 1.171395 H -0.486223 3.578222 1.924146 H -1.344273 2.421347 0.892717 C 0.327309 3.370929 -0.071760 H 1.384827 3.604524 0.125377 H -0.151942 4.346221 -0.251723 C 0.172835 2.573255 -1.371005 H -0.870756 2.255096 -1.467882 H 0.390100 3.232975 -2.230813 C 2.422597 1.750031 -1.767315 H 2.481704 2.319504 -2.712051 H 3.062852 0.865095 -1.836080 H 2.810311 2.364938 -0.948180 C 2.276763 -2.425193 -1.004154 H 2.333390 -3.191456 -1.797573 H 2.293314 -2.928548 -0.035115 H 3.157524 -1.776823 -1.052610 C 1.581224 -2.184421 2.539407 H 1.279097 -2.740296 3.444962 H 2.435764 -1.539034 2.769753 H 1.904332 -2.910067 1.788517 C 1.533952 2.158007 2.570121 H 1.205845 2.845825 3.370115 H 2.214559 2.689033 1.895421 H 2.099679 1.330906 3.009807 C 2.872077 0.096687 0.746352 C -3.207896 0.351657 0.044827 C -3.608193 -1.020393 -0.183137 C -3.856791 -1.467254 -1.434141 C -3.660927 -0.565922 -2.612764 C -3.609407 0.895695 -2.292053 C -3.370451 1.310523 -1.027584 H -3.696813 -1.692912 0.671720 H -4.141132 -2.498702 -1.652180 F -2.432743 -0.913991 -3.210783 H -3.711910 1.582490 -3.134714 H -3.278577 2.374105 -0.799707 H -3.189905 0.720088 1.068708 H -1.228804 -0.091800 -0.955886 F -4.595085 -0.816312 -3.573134 N 4.010915 0.085713 1.004478 FeIIIOH_2F-CHD_NC_PARALLEL 68 Sum of electronic and thermal Free Energies= -2633.760023 N 0.121055 1.878821 -1.460192 N 1.516295 -0.718249 -1.925725 N 1.478407 -1.388822 1.303333 N 0.077533 1.163525 1.846989 C -0.191225 1.033113 -2.641483 C 0.970173 0.123044 -3.034997 C 0.870648 -2.058956 -1.887461 C 1.254594 -2.971052 -0.711438 C 0.835322 -2.599550 0.719326 C 0.902392 -1.063289 2.642708 C -0.252537 -0.065136 2.616736 C -1.133699 2.003803 1.629651 C -1.027452 3.042263 0.507094 C -1.114178 2.518304 -0.931452 C 1.117839 2.913929 -1.798334 C 1.099862 1.960398 2.557408 O -0.928379 -0.464339 -0.276892 Fe 0.886397 0.323684 -0.052122 H -0.449847 1.664845 -3.511055 H -1.068540 0.432201 -2.389049 H 1.796131 0.736334 -3.415925 H 0.648542 -0.516437 -3.875054 H 1.121099 -2.593377 -2.823507 H -0.208806 -1.896905 -1.885534 H 0.759099 -3.933832 -0.918054 H 2.329495 -3.203106 -0.745371 H -0.244034 -2.431649 0.753137 H 1.063132 -3.463183 1.372488 H 1.713312 -0.658346 3.260366 H -0.516131 0.193235 3.658576 H -1.144606 -0.525540 2.179092 H -1.374133 2.518467 2.577319 H -1.994197 1.344620 1.442917 H -0.133579 3.669421 0.642727 H -1.880670 3.725550 0.641269 H -1.924839 1.783896 -0.997172 H -1.390569 3.352455 -1.601678 H 0.728634 3.582623 -2.586896 H 2.049996 2.452239 -2.137009 H 1.359905 3.504228 -0.908050 H 0.725445 2.267271 3.550172 H 1.352797 2.850003 1.971843 H 2.022215 1.385514 2.674449 C -2.698476 -1.504073 -0.927507 C -3.604196 -0.379627 -0.951761 C -4.385594 -0.097809 0.117101 C -4.311488 -0.926891 1.362288 C -3.577348 -2.223871 1.222029 C -2.803742 -2.469649 0.140180 H -3.639332 0.248402 -1.843962 H -5.067185 0.754939 0.144943 F -3.663784 -0.168635 2.347342 H -3.670248 -2.922624 2.056044 H -2.243487 -3.402634 0.060881 H -2.211453 -1.798079 -1.854858 H -1.513470 -0.010190 0.341680 F -5.565417 -1.142397 1.861293 N 2.684198 1.208724 0.140218 C 2.931803 -1.600808 1.469652 C 3.736926 1.720218 0.246055 C 2.972496 -0.856443 -2.136352 H 3.180219 -1.348814 -3.103374 H 3.425199 -1.453578 -1.340494 H 3.443744 0.131086 -2.114562 H 0.562193 -1.983653 3.147202 H 3.401198 -1.838350 0.511511 H 3.126004 -2.432602 2.170069 H 3.397628 -0.683701 1.844853 FeIIIOH_2F-CHD_NCS_PARALLEL 69 Sum of electronic and thermal Free Energies= -3031.892030 Fe 0.524534 -0.101964 0.119390 O -1.456744 0.012730 0.130107 N 0.413360 1.200913 -1.682115 N 0.446761 -1.746861 -1.434404 N 0.411059 -1.493508 1.863732 N 0.392830 1.480086 1.687895 C -0.345213 0.351164 -2.637491 H -0.340944 0.806493 -3.644679 H -1.392955 0.316117 -2.320641 C 0.224861 -1.061601 -2.743365 H 1.189843 -1.021684 -3.263230 H -0.443097 -1.663068 -3.382971 C -0.723072 -2.589439 -1.058875 H -0.830175 -3.392441 -1.812733 H -1.607288 -1.950027 -1.124956 C -0.669406 -3.251935 0.326769 H -1.554222 -3.908031 0.368278 H 0.186229 -3.940945 0.388074 C -0.748568 -2.387895 1.595534 H -1.638044 -1.756482 1.550476 H -0.871406 -3.068251 2.459541 C 0.163945 -0.614296 3.048412 H -0.517314 -1.114048 3.758065 H 1.119723 -0.497358 3.573901 C -0.401916 0.766054 2.719814 H -0.444450 1.357154 3.653099 H -1.420393 0.670599 2.335372 C -0.346500 2.670389 1.187798 H -0.288738 3.465524 1.953388 H -1.403887 2.394320 1.104312 C 0.131823 3.235254 -0.155410 H 1.221322 3.389503 -0.150209 H -0.300167 4.244784 -0.239504 C -0.301308 2.481550 -1.417876 H -1.381998 2.280949 -1.375714 H -0.170204 3.140500 -2.295072 C 1.763596 1.495157 -2.206602 H 1.692708 2.038105 -3.165810 H 2.329703 0.570930 -2.351393 H 2.320209 2.102476 -1.485262 C 1.668701 -2.570742 -1.547585 H 1.550684 -3.337422 -2.334175 H 1.886611 -3.075197 -0.602663 H 2.526553 -1.932272 -1.784577 C 1.624599 -2.292886 2.134030 H 1.474730 -2.940473 3.016453 H 2.477175 -1.629228 2.311185 H 1.872898 -2.926016 1.278171 C 1.709734 1.886589 2.216532 H 1.588718 2.583958 3.064724 H 2.296018 2.372557 1.428808 H 2.278015 1.011098 2.545272 N 2.516709 -0.130287 0.150288 C -3.564743 -0.157005 0.546955 C -3.972348 -0.862089 -0.644555 C -4.425663 -0.188400 -1.726276 C -4.475102 1.307686 -1.732977 C -4.312266 1.957493 -0.393454 C -3.865553 1.249848 0.670656 H -3.903709 -1.951042 -0.659005 H -4.727770 -0.684670 -2.650884 F -3.443314 1.769486 -2.563010 H -4.530963 3.026328 -0.345387 H -3.714853 1.737552 1.635579 H -3.366076 -0.726949 1.452348 H -1.707311 0.737810 -0.455594 F -5.622456 1.743118 -2.333811 C 3.693707 -0.211396 0.241081 S 5.306943 -0.326904 0.372073 FeIIIOH_2F-CHD_OH_PARALLEL 68 Sum of electronic and thermal Free Energies= -2616.7622508 Fe 1.297846 0.414521 0.000687 O -0.431196 -0.681100 -0.001197 N 0.280093 1.510037 -1.681957 N 2.016519 -0.927242 -1.651413 N 2.015892 -0.931734 1.649313 N 0.279172 1.505270 1.685973 C 0.118173 0.424992 -2.678102 H -0.197560 0.837626 -3.655550 H -0.681390 -0.230727 -2.324639 C 1.397536 -0.383578 -2.891633 H 2.146023 0.255716 -3.377408 H 1.181584 -1.198270 -3.606016 C 1.539445 -2.299141 -1.345847 H 1.883539 -2.982093 -2.147757 H 0.447768 -2.274401 -1.392099 C 1.997131 -2.901620 -0.003710 H 1.618011 -3.937150 -0.005205 H 3.091722 -3.013970 -0.003609 C 1.538876 -2.302772 1.339848 H 0.447186 -2.278144 1.385766 H 1.882646 -2.987888 2.140055 C 1.396519 -0.391463 2.890800 H 1.180463 -1.208081 3.602954 H 2.144793 0.246641 3.378481 C 0.117070 0.417484 2.679062 H -0.199076 0.827374 3.657531 H -0.682255 -0.237382 2.323517 C -1.035093 2.088454 1.314851 H -1.383770 2.740050 2.138287 H -1.773708 1.276075 1.257100 C -1.066475 2.886853 0.003632 H -0.288060 3.665027 0.005013 H -2.020841 3.436768 0.004160 C -1.034336 2.092264 -1.309857 H -1.773004 1.279738 -1.254833 H -1.382542 2.746227 -2.131612 C 1.172322 2.566679 -2.190089 H 0.790981 2.983010 -3.140905 H 2.183394 2.173672 -2.334727 H 1.240795 3.380358 -1.457998 C 3.480757 -0.902344 -1.820114 H 3.786552 -1.474179 -2.716010 H 3.977147 -1.338962 -0.949438 H 3.814040 0.138234 -1.896531 C 3.480097 -0.907380 1.818391 H 3.785724 -1.482120 2.712485 H 3.813407 0.132923 1.898214 H 3.976614 -1.341130 0.946357 C 1.171058 2.560650 2.197314 H 0.789254 2.974440 3.149054 H 1.239693 3.376202 1.467357 H 2.182123 2.167403 2.341310 O 2.876864 1.411289 0.002592 C -1.877811 -2.104716 -0.003123 C -2.553413 -1.794952 -1.247427 C -3.657222 -1.014971 -1.263818 C -4.198915 -0.424336 -0.000799 C -3.657267 -1.018526 1.260575 C -2.553483 -1.798496 1.242023 H -2.142162 -2.191771 -2.177733 H -4.175857 -0.741902 -2.185253 F -3.900251 0.949206 0.001119 H -4.175949 -0.748071 2.182754 H -2.142343 -2.198001 2.171228 H -1.147417 -2.911426 -0.004250 H -1.111734 0.004756 -0.000241 F -5.566581 -0.472575 -0.000873 H 2.774819 2.371893 0.003660 FeIIIOH_2F-CHD_NH2_PARALLEL 69 Sum of electronic and thermal Free Energies= -2596.871118 Fe 1.315256 0.425373 0.029346 O -0.477988 -0.676205 -0.054301 N 0.279191 1.628853 -1.588951 N 2.028369 -0.825510 -1.702686 N 2.018610 -1.040781 1.589576 N 0.269402 1.395910 1.786982 C 0.132060 0.598193 -2.646153 H -0.182728 1.063580 -3.599784 H -0.662263 -0.085275 -2.336857 C 1.420077 -0.182583 -2.902836 H 2.172165 0.498746 -3.320209 H 1.222096 -0.939771 -3.682728 C 1.519137 -2.203517 -1.489449 H 1.850703 -2.839423 -2.333777 H 0.429085 -2.151653 -1.535083 C 1.961993 -2.899321 -0.188843 H 1.563755 -3.925357 -0.256378 H 3.054453 -3.032099 -0.192274 C 1.508380 -2.376918 1.186895 H 0.418321 -2.326372 1.229040 H 1.829383 -3.119461 1.943628 C 1.397835 -0.572153 2.861731 H 1.191749 -1.430370 3.526201 H 2.143767 0.043934 3.379601 C 0.111631 0.235092 2.697122 H -0.216194 0.570044 3.699742 H -0.677114 -0.400788 2.288514 C -1.053492 1.978011 1.440881 H -1.417060 2.568663 2.302678 H -1.778848 1.160761 1.325939 C -1.089762 2.863211 0.186992 H -0.317098 3.645007 0.243097 H -2.049785 3.402017 0.221946 C -1.046363 2.157906 -1.176018 H -1.773125 1.333467 -1.177820 H -1.406276 2.860462 -1.951074 C 1.130761 2.738925 -2.053016 H 0.713925 3.195661 -2.970072 H 2.149659 2.383557 -2.230267 H 1.195159 3.508565 -1.274690 C 3.490988 -0.833589 -1.888073 H 3.770580 -1.378191 -2.808931 H 3.987238 -1.319302 -1.042603 H 3.850183 0.200057 -1.937173 C 3.479366 -1.079167 1.782611 H 3.754678 -1.773516 2.597889 H 3.839150 -0.072014 2.020449 H 3.983726 -1.407320 0.868940 C 1.120346 2.432380 2.398962 H 0.699924 2.764984 3.366368 H 1.189891 3.297899 1.729655 H 2.137427 2.054319 2.537261 C -1.828636 -2.053716 -0.138337 C -2.536571 -1.702618 -1.360319 C -3.657765 -0.949236 -1.326865 C -4.198436 -0.438306 -0.031670 C -3.656489 -1.113356 1.185484 C -2.535354 -1.864757 1.119489 H -2.126447 -2.040028 -2.314698 H -4.191339 -0.641699 -2.228746 F -3.903741 0.938527 0.057745 H -4.189411 -0.926141 2.120163 H -2.125519 -2.324729 2.021372 H -1.119022 -2.878080 -0.193031 H -1.146880 0.018548 -0.024894 F -5.568602 -0.481254 -0.033651 N 2.883830 1.499615 0.070420 H 2.902387 2.509685 0.210130 H 3.834000 1.152612 0.194140 FeIIIOH_2F-CHD_N3_PARALLEL 69 Sum of electronic and thermal Free Energies= -2705.072416 Fe -1.148377 -0.012708 0.005924 O 0.718986 0.797554 0.009757 N -0.335643 -1.266895 -1.670739 N -1.680711 1.377476 -1.678389 N -1.746602 1.409967 1.647053 N -0.392288 -1.216111 1.733084 C 0.044105 -0.217077 -2.651274 H 0.337164 -0.675309 -3.613900 H 0.913270 0.311249 -2.250041 C -1.090012 0.772909 -2.909670 H -1.899168 0.264475 -3.448831 H -0.721111 1.563318 -3.585714 C -1.030340 2.674298 -1.349223 H -1.236517 3.387279 -2.170668 H 0.047305 2.492116 -1.335175 C -1.463126 3.341454 -0.033695 H -0.966164 4.325559 -0.030393 H -2.537242 3.578710 -0.063721 C -1.093798 2.702436 1.313562 H -0.018469 2.527840 1.351724 H -1.336538 3.433098 2.109025 C -1.185777 0.844942 2.911767 H -0.823158 1.655617 3.565260 H -2.006092 0.354172 3.450362 C -0.043747 -0.146529 2.704189 H 0.224190 -0.585830 3.682647 H 0.835884 0.381146 2.328037 C 0.805899 -2.021104 1.372670 H 1.029909 -2.710958 2.206383 H 1.671620 -1.344228 1.317968 C 0.699241 -2.828213 0.071666 H -0.223853 -3.427427 0.064066 H 1.518760 -3.563343 0.096572 C 0.851239 -2.057126 -1.246556 H 1.709927 -1.374325 -1.177197 H 1.105086 -2.770726 -2.051380 C -1.350439 -2.173517 -2.243402 H -0.969206 -2.651368 -3.163732 H -2.268398 -1.624361 -2.475809 H -1.609459 -2.956934 -1.522787 C -3.128176 1.561897 -1.901452 H -3.309883 2.228819 -2.763773 H -3.602122 1.997489 -1.017768 H -3.599349 0.588640 -2.074112 C -3.202082 1.584961 1.815327 H -3.419186 2.271761 2.653513 H -3.671656 0.612355 1.996991 H -3.648648 1.993959 0.904742 C -1.430718 -2.105441 2.290499 H -1.086107 -2.556713 3.238218 H -1.663764 -2.908828 1.583644 H -2.355118 -1.548272 2.472511 N -3.006904 -0.814094 -0.031200 C 2.539979 1.931194 -0.088864 C 3.284571 1.157780 0.880565 C 3.406107 1.578970 2.159700 C 2.759286 2.850607 2.613313 C 2.278103 3.742924 1.511091 C 2.152743 3.280728 0.247509 H 3.745562 0.218667 0.565070 H 3.940826 1.009682 2.922901 F 1.666865 2.525676 3.421472 H 1.989337 4.755140 1.802211 H 1.760064 3.928288 -0.538318 H 2.622365 1.666475 -1.142014 H 1.293702 0.032014 0.129642 F 3.607658 3.539519 3.437799 N -3.443917 -1.927075 -0.004729 N -3.903133 -2.990122 0.015715 FeIIIOH_2F-CHD_OOCCF3_PARALLEL 73 Sum of electronic and thermal Free Energies= -3066.823947 Fe 0.421506 0.157996 0.106520 O -1.472755 0.329468 0.627120 N -0.137639 1.342800 -1.686575 N -0.110523 -1.569673 -1.256609 N 0.770427 -1.218269 1.887059 N 0.745725 1.729261 1.582519 C -1.164075 0.487525 -2.326795 H -1.431380 0.882657 -3.324194 H -2.074474 0.534694 -1.722172 C -0.699583 -0.958432 -2.492844 H 0.060769 -1.005072 -3.281766 H -1.549494 -1.562409 -2.849575 C -1.094730 -2.456875 -0.574138 H -1.317693 -3.308482 -1.243966 H -2.048055 -1.918702 -0.482662 C -0.675354 -3.033624 0.785690 H -1.506740 -3.689546 1.090988 H 0.178583 -3.713814 0.652500 C -0.426272 -2.100316 1.980029 H -1.293013 -1.450427 2.131360 H -0.323995 -2.733355 2.881876 C 0.848632 -0.290807 3.056969 H 0.366409 -0.745366 3.939053 H 1.908293 -0.173969 3.315755 C 0.231797 1.084386 2.816718 H 0.435153 1.721050 3.697309 H -0.851338 0.991563 2.714862 C -0.068197 2.925505 1.231968 H 0.200525 3.743103 1.925344 H -1.118368 2.675286 1.419336 C 0.073527 3.418421 -0.214095 H 1.133246 3.498433 -0.501085 H -0.310164 4.450597 -0.229675 C -0.723790 2.645259 -1.271068 H -1.725309 2.438047 -0.879270 H -0.848499 3.275768 -2.170156 C 1.004844 1.559606 -2.595259 H 0.670549 2.050312 -3.526896 H 1.478678 0.603702 -2.842244 H 1.766576 2.169604 -2.101636 C 1.078924 -2.355130 -1.655845 H 0.795598 -3.148798 -2.369552 H 1.548497 -2.818076 -0.785508 H 1.825922 -1.695312 -2.105339 C 2.010346 -2.021598 1.860936 H 2.109792 -2.613894 2.788421 H 2.875729 -1.362512 1.751194 H 2.016293 -2.708029 1.010697 C 2.163480 2.107080 1.734697 H 2.288416 2.817579 2.571257 H 2.531492 2.557698 0.808368 H 2.775745 1.219631 1.926617 C -3.391887 0.831743 1.509474 C -3.873827 -0.515946 1.697066 C -4.614995 -1.121345 0.739512 C -4.900061 -0.423089 -0.554353 C -4.671224 1.056550 -0.543167 C -3.925304 1.627452 0.430620 H -3.617019 -1.044262 2.616863 H -4.980906 -2.146230 0.829260 F -4.048116 -0.976356 -1.529707 H -5.078650 1.617049 -1.387042 H -3.712405 2.697722 0.410523 H -2.912682 1.335308 2.346747 H -1.973760 -0.294163 0.086812 F -6.158712 -0.712757 -0.989763 O 2.350118 -0.053342 -0.386857 C 3.468644 0.470429 -0.686200 O 3.741730 1.616156 -1.016442 C 4.637872 -0.549712 -0.548012 F 4.942496 -0.709928 0.761844 F 4.316258 -1.761108 -1.033030 F 5.746655 -0.140391 -1.170306 FeIIIOH_2F-CHD_thiolate_PARALLEL 69 Sum of electronic and thermal Free Energies= -2977.758683 N -1.707983 0.280864 1.763616 N -0.647040 -2.217516 0.471437 N 0.248452 -0.414571 -2.090906 N -0.662831 2.164577 -0.889621 C -1.031308 -0.788927 2.543035 C -1.116129 -2.161459 1.885474 C 0.802163 -2.534057 0.373186 C 1.405662 -2.487326 -1.041597 C 1.508642 -1.163335 -1.821084 C 0.543987 0.922815 -2.695351 C 0.578352 2.079329 -1.694706 C -0.479133 3.013822 0.316166 C -1.542431 2.819465 1.405714 C -1.351431 1.611930 2.328732 C -3.172171 0.108087 1.768415 C -1.768743 2.707405 -1.701561 O 0.915784 0.404264 0.735604 Fe -0.855955 -0.000518 -0.225215 H -1.469820 -0.859042 3.555793 H 0.014894 -0.495797 2.651032 H -2.159934 -2.500483 1.895132 H -0.553459 -2.882018 2.505826 H 0.971702 -3.554296 0.769128 H 1.336358 -1.844361 1.030464 H 2.448529 -2.823409 -0.928123 H 0.930691 -3.249920 -1.675460 H 2.215254 -0.485885 -1.319347 H 1.994300 -1.390500 -2.788604 H -0.220525 1.127086 -3.453166 H 0.749046 3.017314 -2.255188 H 1.419333 1.961782 -1.005552 H -0.467095 4.074286 0.003313 H 0.506022 2.785852 0.735866 H -2.555338 2.829267 0.974894 H -1.496480 3.708904 2.053915 H -0.300606 1.565702 2.632131 H -1.940922 1.763591 3.251518 H -3.571810 0.140706 2.798260 H -3.444934 -0.846789 1.305361 H -3.637817 0.904844 1.176122 H -1.550657 3.749464 -1.999645 H -2.703666 2.677896 -1.132670 H -1.923863 2.104855 -2.600281 C 2.393369 0.959940 2.007829 C 3.262248 1.651800 1.076001 C 4.321441 1.026142 0.513465 C 4.637435 -0.399766 0.834889 C 3.891422 -0.965910 1.999823 C 2.832348 -0.317326 2.533017 H 3.031221 2.686438 0.814530 H 4.976303 1.511790 -0.213150 F 4.355885 -1.180318 -0.296170 H 4.229603 -1.940039 2.359640 H 2.276885 -0.761584 3.361450 H 1.715160 1.558072 2.613313 H 1.591520 0.141593 0.099336 F 5.988171 -0.552929 1.018866 C -0.624938 -1.199658 -3.010226 C -2.054823 -0.679870 -3.090813 C -1.440066 -3.263004 -0.207309 S -2.808429 -0.418515 -1.429985 H -1.329677 -4.231855 0.314094 H -1.113528 -3.396569 -1.242218 H -2.493668 -2.965347 -0.235283 H 1.505175 0.888444 -3.234333 H -0.648609 -2.229119 -2.643907 H -0.164042 -1.227664 -4.016169 H -2.104559 0.255504 -3.671912 H -2.654713 -1.416920 -3.647181 FeIIIOH_2F-CHD_carboxylate_tethered_PARALLEL 68 Sum of electronic and thermal Free Energies= -2728.849981 C -3.299645 0.789627 -0.484662 C -3.890656 -0.263107 0.311055 C -4.277260 -1.427914 -0.255578 C -4.068655 -1.678231 -1.715665 C -3.722789 -0.468044 -2.525894 C -3.353356 0.688106 -1.926435 H -4.007656 -0.108269 1.385283 H -4.707618 -2.251553 0.317928 F -3.024009 -2.604666 -1.853230 H -3.749143 -0.590382 -3.610693 H -3.066091 1.554763 -2.525131 H -3.174051 1.774277 -0.038774 H -1.379755 -0.310020 -0.948982 F -5.158047 -2.310144 -2.250116 Fe 0.635400 0.242656 0.284178 O -1.268264 0.340048 -0.242599 N 0.957759 1.932969 -1.128372 N 1.166152 -0.998769 -1.427578 N 0.250735 -1.565939 1.630596 N 0.055342 1.352543 2.036555 C 0.574629 1.283417 -2.403595 H 0.819141 1.929708 -3.266834 H -0.512323 1.152691 -2.394256 C 1.272231 -0.064225 -2.597716 H 2.338171 0.104637 -2.792640 H 0.868705 -0.547176 -3.501621 C 0.148681 -2.063098 -1.651289 H 0.473864 -2.696735 -2.496705 H -0.777221 -1.580568 -1.997577 C -0.165405 -2.990673 -0.464972 H -0.956880 -3.661006 -0.834160 H 0.692828 -3.650946 -0.271748 C -0.696112 -2.419629 0.861457 H -1.598678 -1.827119 0.679067 H -0.994526 -3.277638 1.493535 C -0.385163 -0.982322 2.850841 H -1.206416 -1.629253 3.203441 H 0.367444 -0.982336 3.649326 C -0.924721 0.433087 2.669153 H -1.235691 0.821222 3.656631 H -1.805232 0.413699 2.022688 C -0.616197 2.635022 1.691096 H -0.767692 3.208707 2.623751 H -1.611796 2.382451 1.308917 C 0.094461 3.520294 0.663459 H 1.130771 3.729867 0.969041 H -0.415858 4.495831 0.697587 C 0.031997 3.045690 -0.792698 H -0.985387 2.699325 -1.010753 H 0.242211 3.897478 -1.465401 C 2.349696 2.419714 -1.170583 H 2.453646 3.235641 -1.908235 H 3.037641 1.612139 -1.437515 H 2.651135 2.782490 -0.181786 C 2.504128 -1.550580 -1.105988 H 3.109218 -1.702616 -2.012227 H 2.396868 -2.540844 -0.648510 C 3.289902 -0.692914 -0.096519 C 1.428725 -2.343252 2.066930 H 1.135596 -3.127253 2.788056 H 2.162258 -1.673226 2.529160 H 1.916827 -2.833294 1.221437 C 1.225842 1.590259 2.901346 H 1.779388 0.658642 3.056662 H 0.917779 2.007835 3.876590 H 1.911195 2.289152 2.408852 O 4.503542 -0.821470 -0.025733 O 2.575344 0.084340 0.656429 FeIIIOH_2F-CHD_carboxylate_untethered_PARALLEL 73 Sum of electronic and thermal Free Energies= -2769.299859 C 2.735754 1.846391 0.040618 C 3.268546 1.426389 -1.232568 C 4.176221 0.424658 -1.308759 C 4.650605 -0.287376 -0.079046 C 4.222852 0.325145 1.218653 C 3.308414 1.322212 1.255255 H 2.920030 1.925657 -2.138490 H 4.588167 0.071102 -2.256341 F 4.176187 -1.599090 -0.123389 H 4.665923 -0.103843 2.119927 H 2.985380 1.738097 2.211390 H 2.154579 2.764456 0.086478 H 1.417109 -0.026988 -0.273295 F 6.014358 -0.411443 -0.110187 Fe -0.973292 0.021045 0.019664 O 0.872773 0.725863 -0.010037 N -1.317413 1.863027 1.261913 N -0.509003 -0.915352 2.018119 N -0.254043 -1.823255 -1.137979 N -1.062776 0.921174 -1.991256 C -0.426999 1.600138 2.414574 H -0.597900 2.338864 3.221073 H 0.601946 1.719616 2.066697 C -0.613248 0.202179 3.001586 H -1.605593 0.137667 3.465744 H 0.116571 0.062546 3.818333 C 0.872757 -1.463292 1.955485 H 1.118829 -1.907163 2.939587 H 1.552077 -0.617371 1.815244 C 1.149918 -2.544733 0.893163 H 2.191943 -2.857285 1.066519 H 0.547285 -3.439331 1.107023 C 1.073454 -2.232500 -0.614157 H 1.822876 -1.475569 -0.891302 H 1.406707 -3.140005 -1.154084 C -0.196754 -1.369051 -2.556821 H 0.625157 -1.873531 -3.094668 H -1.125944 -1.696446 -3.039581 C -0.048437 0.141316 -2.739828 H -0.107718 0.365503 -3.821598 H 0.937145 0.470048 -2.397672 C -0.686967 2.358538 -1.954544 H -0.866230 2.790715 -2.957053 H 0.391806 2.408805 -1.767934 C -1.409691 3.208827 -0.903004 H -2.498157 3.051016 -0.948230 H -1.260509 4.259582 -1.198926 C -0.900496 3.087824 0.537652 H 0.194896 3.106987 0.526685 H -1.226376 3.974335 1.114434 C -2.722149 1.978026 1.686546 H -2.850093 2.811106 2.402868 H -3.061085 1.043257 2.142011 H -3.360252 2.153665 0.812939 C -1.467151 -1.964193 2.419593 H -1.251360 -2.322117 3.442791 H -1.418482 -2.818381 1.739736 H -2.484216 -1.561991 2.372024 C -1.190203 -2.965779 -1.061265 H -0.840221 -3.795858 -1.702794 H -2.189329 -2.642387 -1.371892 H -1.262123 -3.338682 -0.036213 C -2.403150 0.757774 -2.583362 H -2.412859 1.113471 -3.630209 H -3.134249 1.334047 -2.004461 H -2.721402 -0.287951 -2.539554 O -2.811267 -0.508699 0.179349 C -3.940357 -0.999026 -0.229081 O -4.102360 -1.625813 -1.274952 C -5.102913 -0.732569 0.715513 H -4.861521 -1.104670 1.723306 H -5.262619 0.353468 0.802460 H -6.020077 -1.212143 0.350276 ------------------------------------------------------ Thermodynamic cycles for the (L)(TMC) systems ------------------------------------------------------ 1. (L)(TMC)FeIIIOH complexes, sextet FeIIIOH_Br_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -4684.037402 Fe 0.023027 -0.000139 -0.153985 O -0.037503 -0.001226 -2.024977 N 1.455785 -1.730080 -0.406260 N -1.554298 -1.629727 -0.171309 N -1.554898 1.629199 -0.171679 N 1.455390 1.729936 -0.406984 C 0.563119 -2.688629 -1.117116 H 1.058259 -3.672005 -1.209023 H 0.392001 -2.302318 -2.126008 C -0.767105 -2.882913 -0.400019 H -0.587163 -3.334053 0.583728 H -1.375849 -3.607423 -0.967726 C -2.441998 -1.327757 -1.336506 H -3.179986 -2.146856 -1.420707 H -1.813717 -1.336461 -2.232307 C -3.212334 -0.000671 -1.267557 H -3.873757 -0.000877 -2.149256 H -3.899729 -0.000742 -0.408414 C -2.442604 1.326744 -1.336707 H -1.814472 1.335570 -2.232611 H -3.180965 2.145508 -1.420963 C -0.767897 2.882333 -0.400890 H -1.376715 3.606603 -0.968838 H -0.588016 3.333863 0.582678 C 0.562457 2.688199 -1.117882 H 1.057308 3.671715 -1.209829 H 0.391437 2.302433 -2.126993 C 2.583855 1.306768 -1.284764 H 3.328958 2.121868 -1.300805 H 2.202926 1.218770 -2.309717 C 3.283242 0.000058 -0.888808 H 3.531953 0.000124 0.183580 H 4.253459 -0.000005 -1.409782 C 2.583531 -1.306498 -1.284730 H 2.201215 -1.217863 -2.309040 H 3.328639 -2.121582 -1.301674 C 2.001027 -2.339079 0.824829 H 2.607093 -3.227676 0.574901 H 1.191801 -2.626504 1.502733 H 2.622327 -1.610080 1.356034 C -2.371090 -1.835190 1.045791 H -3.051880 -2.693574 0.908328 H -2.971419 -0.948866 1.266160 H -1.715520 -2.015275 1.903994 C -2.371618 1.834987 1.045367 H -3.052551 2.693234 0.907717 H -1.716007 2.015450 1.903467 H -2.971779 0.948633 1.266107 C 2.000206 2.339363 0.824183 H 2.605816 3.228239 0.574166 H 2.621867 1.610751 1.355477 H 1.190803 2.626415 1.502000 Br 0.225244 0.000733 2.342001 H 0.570846 0.009172 -2.771515 FeIIIOH_Cl_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2570.237113 Fe 0.039394 -0.000203 0.056579 O 0.029050 -0.000873 -1.816990 N 1.478937 -1.718937 -0.134714 N -1.528449 -1.628746 0.009973 N -1.528918 1.628486 0.010074 N 1.478583 1.719154 -0.134872 C 0.617707 -2.685852 -0.870920 H 1.120557 -3.667364 -0.940674 H 0.480939 -2.303500 -1.886711 C -0.737240 -2.882737 -0.201451 H -0.591730 -3.342725 0.783917 H -1.327419 -3.601369 -0.795392 C -2.398527 -1.328810 -1.167722 H -3.136297 -2.147116 -1.262738 H -1.755307 -1.338815 -2.053255 C -3.168852 -0.000310 -1.113444 H -3.813431 -0.000365 -2.007554 H -3.872846 -0.000364 -0.267812 C -2.398766 1.328320 -1.167712 H -1.755449 1.338345 -2.053173 H -3.136676 2.146482 -1.262913 C -0.737873 2.882541 -0.201373 H -1.328134 3.601147 -0.795272 H -0.592372 3.342530 0.783989 C 0.617151 2.686020 -0.870847 H 1.119746 3.667684 -0.940354 H 0.480485 2.304387 -1.886917 C 2.642087 1.306709 -0.969012 H 3.384154 2.124923 -0.951981 H 2.300385 1.221425 -2.008115 C 3.330452 0.000301 -0.553502 H 3.550288 0.000244 0.525130 H 4.314730 0.000338 -1.047538 C 2.641963 -1.305966 -0.969251 H 2.299311 -1.220068 -2.007929 H 3.384104 -2.124128 -0.952976 C 1.963243 -2.300627 1.133755 H 2.575958 -3.197575 0.935119 H 1.121008 -2.564702 1.779980 H 2.560759 -1.559780 1.675651 C -2.352830 -1.822127 1.223319 H -3.012633 -2.699214 1.102905 H -2.976926 -0.945465 1.413511 H -1.699754 -1.960410 2.091216 C -2.353542 1.821932 1.223232 H -3.013152 2.699156 1.102760 H -1.700633 1.959990 2.091295 H -2.977886 0.945382 1.413174 C 1.962560 2.300879 1.133780 H 2.574798 3.198178 0.935273 H 2.560488 1.560269 1.675529 H 1.120197 2.564391 1.780042 Cl 0.162413 0.000098 2.389171 H 0.658793 0.007355 -2.545559 FeIIIOH_CN_u5_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.880075 Fe 0.049359 -0.000501 0.017921 O 0.088395 -0.002763 -1.809088 N 1.480575 -1.710331 -0.093059 N -1.513961 -1.636597 0.032001 N -1.515656 1.635520 0.031455 N 1.479772 1.711055 -0.093907 C 0.638745 -2.691439 -0.832732 H 1.150722 -3.669337 -0.885789 H 0.520295 -2.317174 -1.854090 C -0.726776 -2.892970 -0.185483 H -0.597550 -3.368174 0.794819 H -1.310756 -3.601048 -0.797524 C -2.398241 -1.333697 -1.134242 H -3.143175 -2.146737 -1.218032 H -1.770221 -1.357829 -2.030764 C -3.163346 -0.001450 -1.074883 H -3.816834 -0.001900 -1.962377 H -3.859226 -0.001609 -0.222740 C -2.399419 1.331469 -1.134729 H -1.771518 1.355737 -2.031284 H -3.145034 2.143827 -1.219187 C -0.728688 2.891907 -0.186305 H -1.312865 3.599881 -0.798313 H -0.599458 3.367205 0.793943 C 0.637023 2.691263 -0.833471 H 1.148003 3.669694 -0.886569 H 0.519035 2.317899 -1.855148 C 2.652865 1.304255 -0.918107 H 3.389030 2.127907 -0.896733 H 2.306434 1.203406 -1.953638 C 3.343560 0.000764 -0.497528 H 3.568579 0.000983 0.580235 H 4.326752 0.000810 -0.993900 C 2.653126 -1.302964 -0.917769 H 2.305572 -1.202035 -1.952926 H 3.389573 -2.126371 -0.896789 C 1.933875 -2.261781 1.198960 H 2.546070 -3.166650 1.039151 H 1.077489 -2.509923 1.833707 H 2.527492 -1.513629 1.735566 C -2.320412 -1.819253 1.258564 H -2.990635 -2.690181 1.153057 H -2.932653 -0.936416 1.457765 H -1.658503 -1.965485 2.119016 C -2.322880 1.819198 1.257379 H -2.991655 2.691187 1.151378 H -1.661527 1.964235 2.118459 H -2.936967 0.937426 1.455760 C 1.932767 2.263603 1.197788 H 2.544553 3.168642 1.037343 H 2.526703 1.516086 1.734903 H 1.076248 2.511775 1.832313 C 0.115294 0.001821 2.146025 N 0.109480 0.002076 3.313004 H 0.219092 0.016513 -2.762121 FeIIIOH_NC_u5_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.880859 Fe 0.046644 -0.000433 0.020939 O 0.077709 -0.003386 -1.803372 N 1.475673 -1.705352 -0.084795 N -1.509944 -1.635563 0.044274 N -1.512439 1.633820 0.043977 N 1.474151 1.706604 -0.085713 C 0.639267 -2.689278 -0.826596 H 1.154531 -3.665469 -0.878227 H 0.522163 -2.315202 -1.848212 C -0.727066 -2.893431 -0.182354 H -0.599777 -3.376938 0.794045 H -1.312494 -3.594549 -0.800691 C -2.406966 -1.333361 -1.112179 H -3.151372 -2.147479 -1.189164 H -1.787630 -1.355564 -2.015029 C -3.172592 -0.002136 -1.043866 H -3.836249 -0.002739 -1.923760 H -3.858319 -0.002458 -0.183523 C -2.408784 1.330132 -1.112514 H -1.789698 1.353099 -2.015470 H -3.154264 2.143230 -1.190042 C -0.730233 2.891974 -0.182947 H -1.316228 3.592854 -0.801055 H -0.602906 3.375514 0.793419 C 0.636256 2.689228 -0.827334 H 1.150078 3.666174 -0.879227 H 0.519655 2.316135 -1.849308 C 2.651760 1.303768 -0.905262 H 3.385637 2.129287 -0.880120 H 2.309980 1.203472 -1.942549 C 3.342903 0.001452 -0.483069 H 3.564958 0.001798 0.595283 H 4.327182 0.001735 -0.977279 C 2.652640 -1.301477 -0.904789 H 2.309670 -1.201336 -1.941708 H 3.387190 -2.126406 -0.879910 C 1.920652 -2.251574 1.212264 H 2.534932 -3.156000 1.058471 H 1.059679 -2.496605 1.841302 H 2.507861 -1.500012 1.750582 C -2.299859 -1.815765 1.281537 H -2.970917 -2.687211 1.186199 H -2.909851 -0.932995 1.487206 H -1.624888 -1.959023 2.131680 C -2.303354 1.815052 1.280481 H -2.972885 2.687612 1.184539 H -1.629067 1.957031 2.131380 H -2.915375 0.933427 1.485179 C 1.918846 2.254127 1.210952 H 2.532185 3.159058 1.056362 H 2.506954 1.503498 1.749572 H 1.057815 2.498666 1.840055 N 0.122017 0.002016 2.064691 C 0.152795 0.001899 3.240619 H 0.223255 0.021400 -2.754118 FeIIIOH_NCS_u5_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2601.015662 Fe 0.139703 -0.302354 -0.003601 O 0.935199 -1.988514 -0.025404 N -1.111906 -1.015003 -1.716378 N 1.532897 0.371466 -1.637992 N 1.539533 0.338457 1.639912 N -1.103987 -1.051680 1.699547 C -0.038367 -1.332533 -2.697920 H -0.480239 -1.595398 -3.676283 H 0.501818 -2.207010 -2.323232 C 0.929131 -0.171039 -2.898400 H 0.406376 0.656986 -3.392898 H 1.726918 -0.488502 -3.590518 C 2.844843 -0.278466 -1.337864 H 3.547408 -0.021922 -2.152320 H 2.675804 -1.360414 -1.356036 C 3.503140 0.113459 -0.005270 H 4.488395 -0.380620 -0.012277 H 3.735942 1.188975 0.005433 C 2.849747 -0.305880 1.321377 H 2.680031 -1.387884 1.317392 H 3.555637 -0.067158 2.138393 C 0.940371 -0.230112 2.890851 H 1.740719 -0.560365 3.573981 H 0.417959 0.586932 3.403705 C -0.026542 -1.388430 2.670213 H -0.464462 -1.671726 3.644658 H 0.513075 -2.255034 2.276908 C -1.842795 -2.276524 1.285994 H -2.525691 -2.561594 2.106376 H -1.113630 -3.091071 1.190006 C -2.644612 -2.163196 -0.016587 H -3.286009 -1.268470 -0.005669 H -3.341882 -3.015435 -0.024255 C -1.847726 -2.248766 -1.324385 H -1.116534 -3.063511 -1.247654 H -2.533655 -2.518071 -2.147560 C -2.053597 -0.014428 -2.256703 H -2.542923 -0.398204 -3.169122 H -1.532149 0.918689 -2.491505 H -2.818546 0.220769 -1.508527 C 1.697194 1.831529 -1.806597 H 2.350602 2.049572 -2.669343 H 2.142982 2.279994 -0.915445 H 0.718706 2.299035 -1.961169 C 1.705478 1.794491 1.838616 H 2.360518 1.994119 2.704578 H 0.727684 2.259593 2.004379 H 2.150452 2.260866 0.956278 C -2.043325 -0.062106 2.263990 H -2.529026 -0.464590 3.170220 H -2.811131 0.188173 1.523731 H -1.520832 0.865945 2.515684 N -0.797004 1.464254 0.017488 C -1.400185 2.487716 0.027911 S -2.217705 3.875646 0.041907 H 0.691836 -2.920439 -0.010953 FeIIIOH_OH_u5_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2185.887840 Fe 0.020990 -0.000690 0.167644 O 0.040124 -0.005453 -1.747686 N 1.488272 -1.700485 -0.013929 N -1.515590 -1.629245 0.104358 N -1.520315 1.625946 0.105245 N 1.484272 1.703142 -0.015764 C 0.646413 -2.673847 -0.757281 H 1.155225 -3.654035 -0.819496 H 0.519714 -2.285769 -1.772220 C -0.720507 -2.879171 -0.111554 H -0.590206 -3.354708 0.868811 H -1.299381 -3.590535 -0.725339 C -2.405928 -1.333386 -1.054498 H -3.145156 -2.152173 -1.142249 H -1.771462 -1.337660 -1.947232 C -3.176563 -0.003738 -0.988813 H -3.834540 -0.004436 -1.873311 H -3.868659 -0.004761 -0.132983 C -2.409238 1.327828 -1.054003 H -1.774203 1.333118 -1.946334 H -3.150421 2.144790 -1.142489 C -0.727383 2.876878 -0.111294 H -1.307808 3.587578 -0.724437 H -0.596862 3.352525 0.868955 C 0.639741 2.674931 -0.757957 H 1.145973 3.656493 -0.819490 H 0.513575 2.290191 -1.774210 C 2.673597 1.313072 -0.816258 H 3.412644 2.134290 -0.768490 H 2.361925 1.239310 -1.866307 C 3.359085 0.003580 -0.402491 H 3.581749 0.003605 0.675821 H 4.344449 0.004252 -0.895023 C 2.674420 -1.306142 -0.817040 H 2.357498 -1.229949 -1.865162 H 3.415138 -2.126109 -0.773160 C 1.906466 -2.233571 1.294093 H 2.460032 -3.182572 1.174483 H 1.034939 -2.391426 1.937263 H 2.557111 -1.509855 1.798962 C -2.287691 -1.796625 1.352550 H -2.909966 -2.708051 1.308165 H -2.947247 -0.941425 1.518548 H -1.591498 -1.846717 2.197135 C -2.293559 1.793631 1.352618 H -2.915449 2.705319 1.307808 H -1.598100 1.843362 2.197860 H -2.953946 0.938860 1.517817 C 1.899752 2.236644 1.293269 H 2.450730 3.187214 1.174381 H 2.551861 1.514248 1.798032 H 1.027351 2.391203 1.935881 O 0.081796 0.002688 2.040293 H 0.859720 -0.001812 2.610208 H 0.756079 0.039696 -2.389217 FeIIIOH_NH2_u5_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2166.000389 Fe -0.050740 -0.004043 0.208853 O -0.133267 -0.089021 -1.731824 N -1.511079 1.706606 -0.013519 N 1.517291 1.652946 0.092244 N 1.541334 -1.632307 0.097230 N -1.486402 -1.724552 -0.014641 C -0.666110 2.683190 -0.745211 H -1.171787 3.665800 -0.799813 H -0.557929 2.327364 -1.774459 C 0.706394 2.891736 -0.109339 H 0.573673 3.355300 0.876215 H 1.270453 3.619998 -0.718582 C 2.388342 1.354069 -1.076102 H 3.132859 2.167804 -1.174943 H 1.762683 1.380516 -1.974083 C 3.154352 0.020733 -1.026659 H 3.803374 0.024980 -1.917769 H 3.855721 0.021575 -0.178468 C 2.386745 -1.310955 -1.086429 H 1.720237 -1.301598 -1.954978 H 3.128623 -2.122904 -1.215658 C 0.743032 -2.879146 -0.112633 H 1.320003 -3.595896 -0.723897 H 0.614318 -3.349678 0.870607 C -0.624849 -2.679387 -0.759713 H -1.120605 -3.666117 -0.833463 H -0.501124 -2.273577 -1.767675 C -2.655582 -1.324610 -0.840854 H -3.392471 -2.149900 -0.827245 H -2.296743 -1.211108 -1.870046 C -3.353030 -0.023012 -0.420501 H -3.575614 -0.022112 0.658485 H -4.339002 -0.028490 -0.912440 C -2.671220 1.285710 -0.844036 H -2.313026 1.171374 -1.873685 H -3.418046 2.101835 -0.839620 C -1.971150 2.263647 1.270134 H -2.545240 3.195488 1.114151 H -1.117094 2.458842 1.926741 H -2.615211 1.537471 1.780647 C 2.330849 1.842551 1.309219 H 3.005526 2.711391 1.202335 H 2.943231 0.959125 1.511325 H 1.667078 1.995652 2.167427 C 2.370764 -1.828160 1.300637 H 3.052525 -2.689341 1.176521 H 1.720944 -2.002509 2.166245 H 2.978382 -0.942233 1.507624 C -1.930215 -2.287248 1.271034 H -2.489643 -3.228835 1.118150 H -2.581507 -1.570499 1.785883 H -1.070449 -2.466179 1.924644 N -0.080268 0.004311 2.139094 H -0.908746 0.073739 2.730850 H 0.724667 -0.040133 2.764142 H 0.009246 0.606408 -2.380880 FeIIIOH_N3_u5_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2274.202859 Fe -0.052511 -0.000497 -0.069701 O -0.355052 -0.003219 -1.931688 N 1.350298 -1.712497 -0.473357 N -1.580911 -1.634647 0.144101 N -1.583696 1.632572 0.145068 N 1.347317 1.714189 -0.474298 C 0.395930 -2.681083 -1.078256 H 0.887179 -3.659821 -1.229119 H 0.106514 -2.289783 -2.057809 C -0.845356 -2.889068 -0.217062 H -0.559991 -3.382123 0.720629 H -1.525190 -3.585959 -0.735900 C -2.654859 -1.330043 -0.848240 H -3.397771 -2.148539 -0.811795 H -2.182763 -1.332936 -1.836378 C -3.402010 -0.002336 -0.646790 H -4.204636 -0.002789 -1.402249 H -3.933001 -0.002941 0.317132 C -2.656859 1.326579 -0.847618 H -2.184500 1.330301 -1.835643 H -3.401060 2.143919 -0.811294 C -0.849694 2.887709 -0.216180 H -1.530537 3.584253 -0.734203 H -0.564050 3.380707 0.721437 C 0.391378 2.681708 -1.078238 H 0.881132 3.661236 -1.228847 H 0.101891 2.292055 -2.058434 C 2.387367 1.309641 -1.459099 H 3.124415 2.128815 -1.541563 H 1.906661 1.227442 -2.442491 C 3.126960 0.002367 -1.146080 H 3.495535 0.002699 -0.108707 H 4.033430 0.002893 -1.771299 C 2.388647 -1.305670 -1.458996 H 1.905944 -1.223325 -2.441273 H 3.126817 -2.123739 -1.542644 C 1.991429 -2.277561 0.729633 H 2.541710 -3.201855 0.479424 H 1.242212 -2.503109 1.495561 H 2.696249 -1.555871 1.158167 C -2.147570 -1.816648 1.497320 H -2.809280 -2.700038 1.524999 H -2.730000 -0.941800 1.796451 H -1.333883 -1.937164 2.221326 C -2.151087 1.814404 1.497965 H -2.812670 2.697906 1.525549 H -1.337778 1.934540 2.222478 H -2.734036 0.939681 1.796529 C 1.987294 2.279976 0.729164 H 2.536012 3.205251 0.479205 H 2.693264 1.559360 1.157535 H 1.237618 2.504001 1.495019 N 0.349331 0.000845 1.863990 N 1.165506 0.000761 2.737168 N 1.945079 0.000739 3.587285 H 0.210393 0.021822 -2.710908 FeIIIOH_OOCCF3_u5_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2635.947937 Fe 0.720801 0.163493 0.095191 O 2.425631 0.719719 0.564390 N -0.016323 1.453413 1.761681 N 0.785158 -1.416326 1.678291 N 1.583937 -1.203551 -1.466120 N 0.788014 1.680207 -1.522511 C 0.686348 0.810671 2.906366 H 0.343394 1.249821 3.860584 H 1.754647 1.022068 2.799424 C 0.453395 -0.694695 2.950628 H -0.601906 -0.894888 3.172951 H 1.032173 -1.122980 3.785741 C 2.193792 -1.918819 1.693838 H 2.279901 -2.664293 2.505630 H 2.832960 -1.064851 1.942578 C 2.695742 -2.572800 0.396751 H 3.707450 -2.942068 0.630877 H 2.115278 -3.481775 0.179041 C 2.854360 -1.724312 -0.875186 H 3.491727 -0.859805 -0.662506 H 3.355622 -2.346215 -1.639534 C 1.843814 -0.301863 -2.635377 H 2.761242 -0.620346 -3.158170 H 1.018383 -0.446100 -3.343181 C 1.960791 1.179074 -2.293247 H 2.069928 1.750028 -3.232817 H 2.854560 1.354542 -1.687006 C 1.070623 3.030083 -0.958887 H 0.993725 3.766670 -1.778494 H 2.115866 3.042503 -0.624665 C 0.166212 3.468872 0.198097 H -0.895547 3.347937 -0.065959 H 0.311995 4.554638 0.309275 C 0.461955 2.850536 1.569593 H 1.545298 2.859352 1.743787 H 0.009349 3.481195 2.355598 C -1.478884 1.441247 1.962066 H -1.745947 2.008316 2.870999 H -1.845082 0.415780 2.050754 H -1.981027 1.886345 1.097905 C -0.176377 -2.531254 1.529638 H -0.126174 -3.202395 2.404472 H 0.043632 -3.118987 0.635570 H -1.189326 -2.128687 1.428521 C 0.743307 -2.322697 -1.949153 H 1.266356 -2.871259 -2.752155 H -0.209196 -1.934839 -2.323509 H 0.530042 -3.027319 -1.142101 C -0.426666 1.726517 -2.362257 H -0.282783 2.420889 -3.208245 H -1.279226 2.065776 -1.762754 H -0.672751 0.731252 -2.742557 O -1.161312 -0.337494 -0.327443 C -2.172642 -0.672571 -1.030614 O -2.220400 -1.002474 -2.203899 C -3.508537 -0.587223 -0.234516 F -3.393980 -1.133498 0.993439 F -3.858588 0.704416 -0.068845 F -4.508871 -1.205062 -0.862371 H 2.967313 1.507383 0.684755 FeIIIOH_thiolate_u5_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2546.882155 N -1.562722 1.714588 0.173074 N 1.431598 1.791666 -0.019728 N 1.450439 -1.480633 -0.382506 N -1.541127 -1.680460 -0.312455 C -0.841602 2.816972 -0.525743 C 0.578878 3.018405 -0.014886 C 2.167881 1.624525 -1.303948 C 2.979524 0.324888 -1.439946 C 2.274075 -1.038883 -1.545028 C 0.699453 -2.735931 -0.702447 C -0.719279 -2.514303 -1.226387 C -2.759001 -1.167505 -0.997074 C -3.437291 0.021806 -0.302789 C -2.817282 1.397263 -0.570949 C -1.863293 2.055277 1.577344 C -1.933334 -2.444414 0.886443 O -0.357754 0.332304 -1.882347 Fe -0.122107 0.067099 -0.019720 H -1.398001 3.764652 -0.407465 H -0.822347 2.554194 -1.587588 H 0.545345 3.384693 1.019172 H 1.057108 3.817315 -0.608726 H 2.873137 2.470418 -1.414563 H 1.431975 1.691463 -2.111236 H 3.542071 0.424951 -2.382577 H 3.757155 0.284618 -0.663119 H 1.618946 -1.049351 -2.423243 H 3.054837 -1.801632 -1.723519 H 0.658229 -3.345529 0.207471 H -1.192485 -3.501576 -1.380848 H -0.689885 -2.009470 -2.196577 H -3.482488 -1.998169 -1.089363 H -2.463672 -0.864163 -2.007899 H -3.551936 -0.159831 0.777261 H -4.465226 0.070218 -0.695514 H -2.578919 1.469010 -1.638408 H -3.557387 2.183899 -0.337487 H -2.500838 2.954987 1.635615 H -0.936127 2.234264 2.134156 H -2.380106 1.215316 2.057004 H -2.592716 -3.286341 0.608057 H -2.454952 -1.791506 1.594256 H -1.053251 -2.837515 1.402132 H -0.021331 0.015332 -2.726158 C 2.289178 -1.683734 0.826229 C 1.477547 -1.764182 2.115818 C 2.385184 1.917220 1.101946 S 0.259051 -0.393307 2.283955 H 2.996390 2.831077 0.988237 H 3.059054 1.057470 1.144915 H 1.837374 1.947836 2.049896 H 1.262450 -3.330371 -1.441192 H 2.981845 -0.840640 0.899668 H 2.906136 -2.594009 0.703559 H 0.947044 -2.726454 2.194706 H 2.173444 -1.725805 2.967380 FeIIIOH_carboxylate-tethered_u5_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2297.973918 N -1.732117 1.500854 0.354591 N 1.171030 1.903663 0.001482 N 1.532643 -1.295054 -0.561322 N -1.384487 -1.770661 -0.262695 C -1.211653 2.724173 -0.321699 C 0.218756 3.057849 0.085591 C 1.929761 1.896133 -1.284562 C 2.866614 0.695638 -1.506760 C 2.297575 -0.720181 -1.702718 C 0.891449 -2.606848 -0.903653 C -0.588557 -2.517343 -1.273325 C -2.727242 -1.420416 -0.803615 C -3.481209 -0.339128 -0.020979 C -3.027703 1.102681 -0.269430 C -1.873568 1.687224 1.813290 C -1.516660 -2.535408 0.993159 O -0.533600 0.381794 -1.927311 Fe -0.173553 0.080122 -0.135609 H -1.859600 3.588594 -0.090567 H -1.260249 2.531943 -1.398395 H 0.229184 3.418633 1.121601 H 0.578826 3.894527 -0.535604 H 2.547335 2.812405 -1.327914 H 1.191586 1.949652 -2.092350 H 3.411661 0.917022 -2.438511 H 3.649073 0.682516 -0.733366 H 1.624729 -0.731277 -2.568454 H 3.141679 -1.393122 -1.939963 H 1.011276 -3.271055 -0.038959 H -0.983772 -3.542342 -1.394136 H -0.709740 -1.998904 -2.229555 H -3.337625 -2.340651 -0.841729 H -2.578289 -1.072966 -1.833511 H -3.510997 -0.570605 1.054813 H -4.530416 -0.388830 -0.351825 H -2.915371 1.252635 -1.350554 H -3.806804 1.800059 0.086847 H -2.545284 2.534028 2.035913 H -0.894362 1.862168 2.271309 H -2.281388 0.774674 2.263019 H -2.116810 -3.446882 0.826822 H -1.997218 -1.918408 1.760245 H -0.534525 -2.822298 1.379424 O 1.860056 -1.464801 3.032437 C 2.317294 -1.424446 0.682845 C 1.476564 -1.104207 1.932521 C 2.089325 1.993092 1.156614 O 0.403124 -0.408435 1.699009 H 2.617657 2.962505 1.156571 H 2.840803 1.201250 1.126983 H 1.523780 1.881551 2.088228 H 1.435230 -3.084821 -1.734341 H 3.155787 -0.717568 0.678736 H 2.767391 -2.423047 0.787715 H -0.261767 0.202475 -2.833806 FeIIIOH_carboxylate-untethered_u5_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2338.426320 Fe 0.007172 0.060783 -0.259874 O 0.192642 0.372921 -2.108289 N -1.545033 1.670791 -0.309347 N 1.413632 1.766614 0.128181 N 1.679483 -1.434753 -0.383089 N -1.280409 -1.662280 -0.831078 C -0.719975 2.812781 -0.788681 H -1.302076 3.751333 -0.742642 H -0.468000 2.618791 -1.835662 C 0.556003 2.990828 0.026122 H 0.296167 3.292953 1.048388 H 1.139328 3.822996 -0.402925 C 2.435408 1.722817 -0.960766 H 3.115200 2.584884 -0.827143 H 1.896344 1.849895 -1.905384 C 3.294624 0.449624 -1.032170 H 4.029055 0.640098 -1.831735 H 3.902088 0.347790 -0.120250 C 2.640940 -0.895623 -1.389935 H 2.096934 -0.796134 -2.334734 H 3.447213 -1.640347 -1.526624 C 1.008483 -2.683834 -0.865336 H 1.697114 -3.253604 -1.512254 H 0.821731 -3.309224 0.016307 C -0.302070 -2.466714 -1.613822 H -0.732364 -3.454394 -1.860839 H -0.112737 -1.935593 -2.551518 C -2.410863 -1.225146 -1.695003 H -3.079104 -2.090952 -1.852839 H -2.002343 -0.966403 -2.680603 C -3.236745 -0.047256 -1.164990 H -3.565162 -0.234173 -0.131192 H -4.163134 -0.027393 -1.760160 C -2.611827 1.346690 -1.294804 H -2.184293 1.459500 -2.299473 H -3.407758 2.108229 -1.206532 C -2.140775 1.951508 1.010477 H -2.805058 2.832030 0.957592 H -1.356871 2.124044 1.752528 H -2.716188 1.082319 1.347620 C 2.054373 1.776363 1.459861 H 2.635284 2.703846 1.604623 H 2.731343 0.926690 1.573834 H 1.282910 1.696059 2.232732 C 2.374883 -1.765135 0.880772 H 3.114806 -2.567489 0.710105 H 1.641104 -2.081805 1.629836 H 2.905989 -0.893908 1.271556 C -1.791996 -2.414739 0.331833 H -2.309646 -3.332380 0.000562 H -2.496163 -1.789260 0.892596 H -0.978553 -2.669094 1.017367 O -0.267342 -0.180820 1.642193 C -0.359903 -0.757054 2.806114 O -0.057969 -1.927953 3.019782 C -0.886730 0.139490 3.913076 H -0.280666 1.056015 3.981596 H -1.916237 0.449450 3.676218 H -0.874810 -0.387321 4.875563 H -0.423265 0.398800 -2.848454 2. (L)(TMC)FeIIIOH complexes, quartet FeIIIOH_Br_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -4684.020713 Fe 0.042010 -0.003887 -0.144624 O 0.081544 -0.070733 -1.978896 N 1.158701 -1.862637 -0.398514 N -1.804417 -1.390972 -0.182586 N -1.251984 1.791856 -0.170417 N 1.724582 1.504443 -0.377401 C 0.155972 -2.702928 -1.114915 H 0.532742 -3.737079 -1.202337 H 0.046498 -2.294281 -2.122881 C -1.189958 -2.731339 -0.404998 H -1.075406 -3.202261 0.579500 H -1.881013 -3.373948 -0.978803 C -2.598962 -0.954411 -1.365783 H -3.454173 -1.646304 -1.484909 H -1.959878 -1.060441 -2.248242 C -3.159225 0.473272 -1.296351 H -3.797746 0.590934 -2.186687 H -3.850768 0.568899 -0.446592 C -2.205459 1.675724 -1.318087 H -1.636700 1.698172 -2.256046 H -2.821722 2.592437 -1.334688 C -0.312271 2.944257 -0.364295 H -0.820032 3.750230 -0.919578 H -0.087130 3.345153 0.630923 C 0.992451 2.594076 -1.066935 H 1.612543 3.507249 -1.120396 H 0.808745 2.280817 -2.100421 C 2.768110 0.927389 -1.270572 H 3.624859 1.624704 -1.296768 H 2.349306 0.881284 -2.282476 C 3.255840 -0.470231 -0.878981 H 3.508590 -0.518387 0.191506 H 4.208732 -0.629452 -1.407816 C 2.337985 -1.625179 -1.288274 H 1.955120 -1.435289 -2.296006 H 2.919041 -2.563318 -1.322242 C 1.617934 -2.550771 0.829082 H 2.095854 -3.509116 0.562226 H 0.779448 -2.736174 1.505649 H 2.336082 -1.921670 1.364580 C -2.677629 -1.501583 1.005031 H -3.435200 -2.291472 0.853689 H -3.202197 -0.561768 1.197221 H -2.072403 -1.734415 1.887782 C -2.034111 2.072446 1.060727 H -2.630617 2.990584 0.923041 H -1.356535 2.194687 1.909518 H -2.706738 1.244018 1.290510 C 2.354868 2.004376 0.861159 H 3.091827 2.792739 0.625200 H 2.857192 1.181546 1.381553 H 1.599671 2.403807 1.545220 Br 0.183065 -0.047603 2.290934 H -0.311310 0.671739 -2.450927 FeIIIOH_Cl_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2570.221205 Fe -0.031518 0.012182 0.069180 O -0.001567 -0.000170 -1.750398 N -0.900831 1.957546 -0.130101 N 1.986152 1.184112 0.001815 N 0.952233 -1.910171 -0.000705 N -1.969907 -1.259571 -0.132772 C 0.162915 2.701747 -0.872874 H -0.112240 3.769060 -0.932843 H 0.193140 2.300660 -1.889804 C 1.532674 2.580518 -0.217945 H 1.513453 3.079741 0.759537 H 2.263667 3.138067 -0.831613 C 2.699476 0.640986 -1.183164 H 3.651215 1.193641 -1.309453 H 2.077368 0.838759 -2.062268 C 3.024777 -0.859320 -1.126164 H 3.635990 -1.067299 -2.019671 H 3.693879 -1.074377 -0.279429 C 1.884399 -1.886439 -1.176175 H 1.274576 -1.718489 -2.067932 H 2.336850 -2.891431 -1.250142 C -0.127156 -2.932241 -0.197034 H 0.267995 -3.775711 -0.786508 H -0.374366 -3.333198 0.793229 C -1.397564 -2.413564 -0.859462 H -2.121423 -3.248829 -0.914075 H -1.179684 -2.102937 -1.886624 C -2.980935 -0.544350 -0.945285 H -3.939077 -1.095800 -0.906327 H -2.669320 -0.575177 -2.000821 C -3.219133 0.911462 -0.532399 H -3.418650 0.980791 0.547411 H -4.152591 1.232611 -1.020575 C -2.149667 1.922623 -0.954600 H -1.859165 1.740770 -1.997715 H -2.583250 2.937060 -0.934492 C -1.202027 2.644785 1.150309 H -1.560172 3.667203 0.943831 H -0.311279 2.685266 1.781520 H -1.968540 2.089592 1.699127 C 2.861616 1.173086 1.187818 H 3.703748 1.879338 1.064458 H 3.281942 0.176527 1.354178 H 2.280273 1.442543 2.077511 C 1.712708 -2.296333 1.214246 H 2.209423 -3.267229 1.047722 H 1.033664 -2.369963 2.067609 H 2.466653 -1.544352 1.453867 C -2.570822 -1.679046 1.145163 H -3.405058 -2.384640 0.974285 H -2.944248 -0.802438 1.686933 H -1.820715 -2.150465 1.787909 Cl -0.097205 0.016384 2.324390 H -0.840674 0.069911 -2.221228 FeIIIOH_CN_u3_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.877139 Fe 0.053542 0.001042 0.041130 O 0.033526 -0.088240 -1.794540 N 1.738068 -1.469604 -0.079194 N -1.224208 -1.785052 0.018766 N -1.757073 1.411738 0.041144 N 1.176093 1.837626 -0.098070 C 1.051612 -2.562026 -0.817122 H 1.689633 -3.463569 -0.848288 H 0.893225 -2.213969 -1.841828 C -0.282087 -2.933523 -0.182817 H -0.105971 -3.386207 0.800572 H -0.767317 -3.708204 -0.799104 C -2.148330 -1.634656 -1.148081 H -2.745504 -2.561554 -1.223856 H -1.526377 -1.552406 -2.044039 C -3.120320 -0.447834 -1.084861 H -3.761211 -0.548220 -1.975972 H -3.811189 -0.561255 -0.235934 C -2.567907 0.983547 -1.137045 H -1.935279 1.092626 -2.023869 H -3.423144 1.678240 -1.235997 C -1.151689 2.756547 -0.176881 H -1.820687 3.383069 -0.791337 H -1.080743 3.250666 0.799866 C 0.224720 2.725707 -0.827212 H 0.625590 3.753507 -0.866711 H 0.144936 2.371593 -1.860476 C 2.426666 1.658601 -0.899029 H 3.000189 2.599652 -0.839328 H 2.148071 1.544257 -1.956113 C 3.321485 0.487916 -0.487400 H 3.546261 0.522695 0.589191 H 4.288380 0.650476 -0.988349 C 2.837877 -0.902688 -0.905984 H 2.483350 -0.863394 -1.943795 H 3.688612 -1.607305 -0.883940 C 2.269340 -1.947609 1.213472 H 3.022170 -2.739360 1.053179 H 1.461904 -2.338915 1.840106 H 2.730087 -1.117080 1.759671 C -2.006705 -2.071873 1.245389 H -2.591589 -2.998437 1.113666 H -2.694346 -1.254323 1.468695 H -1.333138 -2.182164 2.100446 C -2.602578 1.494793 1.251515 H -3.367088 2.283200 1.135076 H -1.979728 1.713771 2.126071 H -3.116891 0.548299 1.435251 C 1.532324 2.437230 1.211766 H 2.011141 3.419172 1.058955 H 2.220031 1.776834 1.748697 H 0.642569 2.558148 1.834893 C 0.072000 -0.010834 2.014301 N 0.074756 -0.006684 3.180274 H 0.611870 0.513037 -2.278970 FeIIIOH_NC_u3_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.871223 Fe 0.050672 0.001747 0.052003 O 0.024846 -0.086813 -1.769467 N 1.776210 -1.428668 -0.079229 N -1.168318 -1.811202 0.023527 N -1.795227 1.373208 0.043200 N 1.122134 1.857735 -0.098711 C 1.121615 -2.535813 -0.821411 H 1.781116 -3.421918 -0.852619 H 0.958450 -2.190916 -1.846507 C -0.204937 -2.940877 -0.192503 H -0.020578 -3.403387 0.784643 H -0.676161 -3.715302 -0.819337 C -2.112662 -1.686108 -1.130643 H -2.684746 -2.629178 -1.196286 H -1.505461 -1.590956 -2.035490 C -3.116807 -0.527450 -1.057212 H -3.768085 -0.650895 -1.937793 H -3.790476 -0.657392 -0.196921 C -2.605847 0.918506 -1.123306 H -1.985954 1.040878 -2.017748 H -3.481180 1.588430 -1.217928 C -1.224009 2.730301 -0.187677 H -1.905356 3.333583 -0.811749 H -1.168920 3.237439 0.783355 C 0.155657 2.726800 -0.832294 H 0.537614 3.761728 -0.869150 H 0.088413 2.372003 -1.866327 C 2.382445 1.712045 -0.891822 H 2.927161 2.669787 -0.830766 H 2.113617 1.589022 -1.950814 C 3.308601 0.568795 -0.472793 H 3.522909 0.610262 0.605622 H 4.274076 0.760321 -0.966136 C 2.868729 -0.835189 -0.894593 H 2.525754 -0.806942 -1.937051 H 3.738660 -1.515706 -0.863315 C 2.300157 -1.887159 1.222097 H 3.070154 -2.665282 1.076744 H 1.491584 -2.286567 1.841667 H 2.736210 -1.043273 1.768036 C -1.923286 -2.107997 1.264324 H -2.503606 -3.038093 1.138891 H -2.609925 -1.295200 1.506478 H -1.230396 -2.217745 2.102850 C -2.624893 1.438468 1.264309 H -3.404249 2.214259 1.161321 H -1.992488 1.663748 2.130049 H -3.121849 0.483291 1.451845 C 1.453172 2.457206 1.217178 H 1.915296 3.447784 1.070891 H 2.145006 1.805409 1.758547 H 0.554474 2.557674 1.829968 N 0.076204 -0.001389 1.984435 C 0.099768 0.001388 3.159683 H 0.609469 0.516950 -2.243873 FeIIIOH_NCS_u3_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2601.003737 Fe 0.001422 -0.320536 -0.034352 O 0.270514 -2.097779 -0.341825 N -1.697765 -0.497375 -1.486506 N 1.198952 0.037374 -1.827226 N 1.836527 -0.252781 1.351948 N -1.031945 -0.828312 1.779317 C -0.963702 -1.011112 -2.669914 H -1.620223 -1.017614 -3.558883 H -0.669963 -2.041559 -2.449706 C 0.270882 -0.176496 -2.986828 H -0.038182 0.812715 -3.345574 H 0.817508 -0.651031 -3.817691 C 2.298033 -0.977857 -1.828562 H 2.869424 -0.849123 -2.765671 H 1.824565 -1.963789 -1.849893 C 3.287074 -0.904756 -0.656924 H 4.058990 -1.658724 -0.881625 H 3.827551 0.053717 -0.669590 C 2.799121 -1.226521 0.762519 H 2.309072 -2.206068 0.761172 H 3.682907 -1.285247 1.425581 C 1.311581 -0.730507 2.662388 H 2.070176 -1.340738 3.181741 H 1.141859 0.149501 3.294997 C 0.022239 -1.535763 2.563393 H -0.347608 -1.747323 3.581705 H 0.216789 -2.501111 2.084375 C -2.185409 -1.747680 1.528544 H -2.731298 -1.865857 2.480398 H -1.787185 -2.743776 1.288297 C -3.161325 -1.317067 0.431204 H -3.511860 -0.287718 0.599882 H -4.054912 -1.948858 0.551859 C -2.678507 -1.506888 -1.008649 H -2.209281 -2.494712 -1.104921 H -3.549093 -1.500555 -1.689231 C -2.376263 0.778964 -1.782215 H -3.133107 0.641031 -2.574521 H -1.651771 1.533720 -2.103705 H -2.864607 1.163170 -0.879690 C 1.765829 1.400586 -1.958888 H 2.368532 1.471547 -2.880451 H 2.399648 1.644725 -1.104745 H 0.959879 2.139122 -1.996508 C 2.481506 1.057477 1.574838 H 3.282232 0.973148 2.330960 H 1.737243 1.786995 1.913581 H 2.927081 1.437587 0.652145 C -1.517635 0.358415 2.525353 H -1.947248 0.043719 3.490971 H -2.281023 0.880698 1.940352 H -0.700747 1.062210 2.702534 N -0.273571 1.557174 0.193504 C -0.449942 2.721036 0.321383 S -0.686806 4.308615 0.493332 H -0.253807 -2.715011 0.183179 FeIIIOH_OH_u3_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2185.883339 Fe 0.048981 -0.005887 0.139725 O 0.010081 -0.028988 -1.688767 N 1.825416 -1.379048 -0.005775 N -1.103091 -1.865867 0.092142 N -1.839992 1.345208 0.103978 N 1.073554 1.894933 -0.015081 C 1.214742 -2.499355 -0.753433 H 1.898346 -3.369147 -0.789979 H 1.043999 -2.159751 -1.779961 C -0.106381 -2.956262 -0.138563 H 0.092435 -3.430365 0.830732 H -0.544819 -3.738548 -0.780650 C -2.068452 -1.761456 -1.040687 H -2.622947 -2.716611 -1.105500 H -1.474388 -1.645943 -1.952930 C -3.097930 -0.623154 -0.955620 H -3.765187 -0.773774 -1.820262 H -3.751088 -0.761677 -0.080477 C -2.629865 0.837932 -1.050203 H -2.005025 0.954881 -1.941810 H -3.526766 1.477040 -1.170499 C -1.297527 2.705365 -0.155173 H -1.977395 3.276512 -0.812166 H -1.277672 3.245021 0.800524 C 0.099107 2.725441 -0.770641 H 0.448239 3.773294 -0.816454 H 0.059669 2.338385 -1.793523 C 2.348501 1.785146 -0.777404 H 2.874023 2.755210 -0.710688 H 2.096416 1.655019 -1.839889 C 3.299958 0.665934 -0.342876 H 3.481208 0.708212 0.741535 H 4.273201 0.892210 -0.806460 C 2.927131 -0.756200 -0.775509 H 2.638063 -0.745527 -1.836719 H 3.823699 -1.401749 -0.711731 C 2.303670 -1.804647 1.318801 H 3.075015 -2.591699 1.225779 H 1.469545 -2.170860 1.924314 H 2.725220 -0.946366 1.853858 C -1.810040 -2.156739 1.355914 H -2.323870 -3.132665 1.298619 H -2.557801 -1.388741 1.568375 H -1.090847 -2.161174 2.181314 C -2.667740 1.403331 1.319574 H -3.502016 2.120339 1.205755 H -2.059361 1.724361 2.176703 H -3.097945 0.424729 1.553150 C 1.341745 2.471580 1.317627 H 1.757916 3.489765 1.218540 H 2.047281 1.835165 1.860602 H 0.423721 2.503790 1.909927 O 0.128040 -0.037789 1.939270 H -0.674644 0.251652 2.392901 H 0.812576 0.208213 -2.167507 FeIIIOH_NH2_u3_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2165.995632 Fe 0.043994 -0.005511 0.172335 O 0.034983 -0.034085 -1.678939 N 1.770622 -1.462819 -0.002825 N -1.193211 -1.839399 0.085434 N -1.783006 1.410469 0.111970 N 1.164563 1.895193 -0.012499 C 1.100153 -2.543539 -0.763279 H 1.748309 -3.438006 -0.827978 H 0.927299 -2.168958 -1.776370 C -0.230672 -2.957854 -0.140570 H -0.045846 -3.433460 0.831397 H -0.692557 -3.732698 -0.776480 C -2.114341 -1.670719 -1.076832 H -2.704148 -2.601365 -1.181340 H -1.487833 -1.557665 -1.966700 C -3.099698 -0.493534 -0.996802 H -3.754390 -0.605583 -1.876924 H -3.776132 -0.616238 -0.137007 C -2.571031 0.948066 -1.062797 H -1.925724 1.047945 -1.941181 H -3.439411 1.624425 -1.190063 C -1.188359 2.752970 -0.124818 H -1.856490 3.365204 -0.757156 H -1.133774 3.265676 0.844029 C 0.200503 2.741299 -0.758656 H 0.565566 3.784179 -0.813396 H 0.137068 2.361160 -1.783270 C 2.423029 1.722360 -0.784845 H 3.007269 2.658905 -0.718925 H 2.165256 1.611149 -1.848627 C 3.307927 0.545829 -0.358300 H 3.485632 0.568116 0.727589 H 4.294869 0.719982 -0.815482 C 2.857367 -0.849167 -0.807756 H 2.513558 -0.798452 -1.849267 H 3.729919 -1.529473 -0.802498 C 2.316218 -1.962362 1.268218 H 3.107721 -2.714402 1.094647 H 1.527864 -2.429209 1.870575 H 2.739168 -1.133402 1.849289 C -1.968743 -2.146586 1.303772 H -2.547034 -3.079158 1.173324 H -2.667550 -1.338362 1.534377 H -1.293201 -2.258545 2.157837 C -2.639882 1.498416 1.306207 H -3.445173 2.243685 1.166826 H -2.039939 1.795703 2.176168 H -3.109199 0.534346 1.526641 C 1.476733 2.493030 1.299199 H 1.906076 3.503216 1.168337 H 2.188746 1.857533 1.835512 H 0.578630 2.541305 1.919935 N 0.070465 0.019029 2.032199 H 0.534803 -0.757427 2.502823 H -0.839897 0.118445 2.481828 H 0.755603 0.380833 -2.164050 FeIIIOH_N3_u3_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2274.188638 Fe 0.039952 0.003207 -0.054712 O 0.339051 0.086435 -1.844174 N -1.773071 1.370535 -0.454416 N 1.102076 1.886690 0.117201 N 1.982921 -1.274029 0.127747 N -0.871984 -1.888827 -0.439503 C -1.066548 2.520437 -1.059749 H -1.747811 3.383501 -1.183779 H -0.723329 2.225392 -2.056464 C 0.123090 2.969617 -0.217822 H -0.239333 3.388066 0.729043 H 0.640214 3.790904 -0.740321 C 2.222299 1.858459 -0.876060 H 2.730798 2.838499 -0.826164 H 1.767487 1.759102 -1.866192 C 3.286344 0.767872 -0.685253 H 4.055771 0.984187 -1.444577 H 3.804142 0.904575 0.276155 C 2.908443 -0.707608 -0.885517 H 2.432355 -0.825230 -1.865159 H 3.842811 -1.303276 -0.888561 C 1.519480 -2.634338 -0.244636 H 2.304596 -3.178626 -0.800047 H 1.360067 -3.199080 0.683092 C 0.241684 -2.656131 -1.074994 H -0.072529 -3.704132 -1.223150 H 0.424349 -2.212347 -2.057626 C -2.010585 -1.774732 -1.402486 H -2.493149 -2.765499 -1.464710 H -1.587004 -1.582336 -2.397405 C -3.072491 -0.717343 -1.085194 H -3.420276 -0.808411 -0.045025 H -3.948644 -0.970956 -1.702348 C -2.709618 0.735460 -1.410465 H -2.261765 0.780271 -2.414980 H -3.634915 1.338442 -1.471271 C -2.495832 1.773891 0.762821 H -3.242988 2.557425 0.538533 H -1.799689 2.156251 1.517481 H -3.016552 0.914490 1.199965 C 1.635678 2.158901 1.471953 H 2.189987 3.113144 1.475482 H 2.301950 1.356120 1.792557 H 0.811800 2.207324 2.189793 C 2.626666 -1.353403 1.450219 H 3.445866 -2.096536 1.450545 H 1.880938 -1.625302 2.207151 H 3.051437 -0.386972 1.737860 C -1.338730 -2.586702 0.781047 H -1.669185 -3.607751 0.526740 H -2.180556 -2.050183 1.230588 H -0.535049 -2.641604 1.520686 N -0.188646 -0.067260 1.840966 N -1.076586 -0.208351 2.634907 N -1.891393 -0.345625 3.435490 H -0.425463 0.047469 -2.431935 FeIIIOH_OOCCF3_u3_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2635.933357 Fe 0.677990 0.200846 0.026116 O 2.333551 0.915695 0.257053 N -0.143371 2.138349 1.010797 N 0.756108 -0.509886 2.011937 N 1.677537 -1.728130 -0.831959 N 0.793928 0.896346 -1.935377 C 0.522330 2.007287 2.324458 H 0.130645 2.747052 3.048144 H 1.590527 2.213695 2.195634 C 0.332314 0.616402 2.913543 H -0.727060 0.461073 3.148455 H 0.878342 0.546142 3.867386 C 2.171741 -0.913972 2.305850 H 2.201267 -1.237588 3.360908 H 2.784486 -0.013543 2.205531 C 2.760512 -2.044491 1.451185 H 3.769859 -2.214301 1.860173 H 2.222520 -2.984261 1.646490 C 2.944081 -1.838059 -0.059937 H 3.524299 -0.926164 -0.233663 H 3.527115 -2.692432 -0.455038 C 1.913177 -1.333735 -2.245537 H 2.841954 -1.792425 -2.630838 H 1.094574 -1.755051 -2.843112 C 1.985934 0.168438 -2.476657 H 2.068427 0.363919 -3.559555 H 2.867875 0.588742 -1.984452 C 1.048088 2.370399 -2.015767 H 1.014444 2.644313 -3.083864 H 2.080070 2.545724 -1.685797 C 0.094839 3.277655 -1.235168 H -0.954182 3.041752 -1.468683 H 0.255435 4.294583 -1.625768 C 0.310789 3.341093 0.279009 H 1.381586 3.493260 0.485176 H -0.198507 4.235291 0.684634 C -1.608682 2.162529 1.154895 H -1.930500 3.043651 1.740231 H -1.962926 1.252669 1.646035 H -2.084509 2.192818 0.169118 C -0.160012 -1.652720 2.255033 H -0.033370 -2.018181 3.287334 H 0.047931 -2.467251 1.559795 H -1.193656 -1.332086 2.105975 C 0.979809 -3.030440 -0.849497 H 1.560569 -3.774323 -1.426150 H -0.014262 -2.911448 -1.293060 H 0.859195 -3.425626 0.163983 C -0.420431 0.567421 -2.723131 H -0.285712 0.898778 -3.765300 H -1.290676 1.072602 -2.292842 H -0.609768 -0.507859 -2.702553 O -1.136803 -0.408330 -0.123388 C -2.061304 -1.133750 -0.632695 O -1.992489 -1.990278 -1.493432 C -3.455871 -0.767008 -0.046428 F -3.425069 -0.708320 1.300205 F -3.832233 0.446113 -0.495518 F -4.392517 -1.646222 -0.396752 H 2.437286 1.874607 0.220647 FeIIIOH_thiolate_u3_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2546.878641 N -1.136126 1.929018 0.140554 N 1.825076 1.436587 -0.020891 N 1.079114 -1.688824 -0.337255 N -1.877550 -1.347677 -0.293403 C -0.201202 2.870073 -0.543790 C 1.220321 2.795727 -0.006856 C 2.482506 1.120899 -1.314845 C 2.993583 -0.322707 -1.441912 C 2.003394 -1.497527 -1.498788 C 0.114217 -2.804384 -0.622272 C -1.231696 -2.344242 -1.175451 C -2.954002 -0.609975 -1.003019 C -3.351684 0.715795 -0.346316 C -2.418021 1.893768 -0.631037 C -1.405312 2.363500 1.526814 C -2.430201 -1.990852 0.912069 O -0.297025 0.405381 -1.859454 Fe -0.094708 0.060990 -0.028395 H -0.569936 3.905118 -0.429468 H -0.215586 2.612418 -1.606134 H 1.236381 3.147598 1.032909 H 1.849054 3.501602 -0.579662 H 3.347319 1.798783 -1.453745 H 1.759361 1.330397 -2.109881 H 3.544170 -0.370214 -2.395445 H 3.757518 -0.520837 -0.676096 H 1.385322 -1.426765 -2.403037 H 2.593384 -2.424619 -1.613259 H -0.048553 -3.355728 0.310086 H -1.875498 -3.233207 -1.309771 H -1.104986 -1.887208 -2.162528 H -3.840491 -1.266555 -1.079650 H -2.598208 -0.404904 -2.019126 H -3.523871 0.590831 0.733949 H -4.332281 0.995400 -0.763315 H -2.150310 1.879245 -1.692476 H -2.949092 2.841290 -0.430220 H -1.859716 3.369416 1.535790 H -0.478355 2.383755 2.109790 H -2.089132 1.656286 2.010048 H -3.236328 -2.696047 0.638713 H -2.827637 -1.232129 1.594671 H -1.652716 -2.534535 1.455796 H 0.084319 -0.231275 -2.473623 C 1.861977 -2.019229 0.893850 C 1.030491 -1.902128 2.159798 C 2.803553 1.388303 1.082908 S 0.095073 -0.316888 2.199213 H 3.543367 2.203972 0.982817 H 3.351279 0.441684 1.089664 H 2.280060 1.473345 2.042111 H 0.573157 -3.517245 -1.325384 H 2.697910 -1.319293 0.953551 H 2.293614 -3.031494 0.789328 H 0.332463 -2.747113 2.267826 H 1.700338 -1.936402 3.032286 FeIIIOH_carboxylate-tethered_u3_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2297.965347 N -1.065799 1.897076 0.303942 N 1.831702 1.426600 -0.000569 N 0.949833 -1.656079 -0.540292 N -1.966407 -1.254901 -0.263794 C -0.182550 2.916853 -0.342268 C 1.275993 2.801802 0.087156 C 2.492125 1.159738 -1.302783 C 2.922588 -0.298977 -1.530880 C 1.865035 -1.402005 -1.699605 C -0.056970 -2.728525 -0.862056 C -1.436378 -2.209031 -1.258540 C -3.116996 -0.482575 -0.781321 C -3.389842 0.825901 -0.032157 C -2.428623 1.984413 -0.307913 C -1.150821 2.108092 1.768334 C -2.326768 -1.921511 0.998122 O -0.264781 0.462626 -1.893063 Fe -0.107477 0.102677 -0.127795 H -0.551281 3.928309 -0.098651 H -0.269718 2.771746 -1.423613 H 1.374541 3.137475 1.127461 H 1.872803 3.507685 -0.517416 H 3.393387 1.797765 -1.390104 H 1.790439 1.456101 -2.090818 H 3.483542 -0.303396 -2.479585 H 3.667673 -0.596592 -0.777176 H 1.214160 -1.161436 -2.547423 H 2.391464 -2.346571 -1.921454 H -0.149148 -3.371527 0.021488 H -2.109143 -3.078299 -1.386133 H -1.372202 -1.694530 -2.223713 H -4.025896 -1.112827 -0.757589 H -2.933599 -0.260814 -1.843522 H -3.488675 0.644740 1.048465 H -4.382748 1.176754 -0.354663 H -2.290843 2.094056 -1.392099 H -2.886755 2.925341 0.042818 H -1.558168 3.110012 1.982023 H -0.162825 2.002159 2.223887 H -1.795768 1.344322 2.214134 H -3.165930 -2.625229 0.846920 H -2.614236 -1.176536 1.749102 H -1.475380 -2.473937 1.408075 O 1.169637 -1.861973 3.050615 C 1.674416 -2.013491 0.704470 C 0.969740 -1.434957 1.932776 C 2.756901 1.231420 1.128355 O 0.183398 -0.418470 1.658413 H 3.554990 1.996691 1.128756 H 3.240949 0.251951 1.081486 H 2.204598 1.284094 2.074938 H 0.335308 -3.365676 -1.669184 H 2.681148 -1.582682 0.689179 H 1.803936 -3.100176 0.806660 H -1.140655 0.582198 -2.282448 FeIIIOH_carboxylate-untethered_u3_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2338.413258 Fe -0.030745 0.052247 -0.229912 O 0.024070 0.427859 -2.006618 N -2.123783 1.063548 -0.254948 N 0.673732 2.032857 0.119037 N 2.146562 -0.801235 -0.428497 N -0.628087 -1.876015 -0.808093 C -1.709746 2.409765 -0.701281 H -2.539255 3.136694 -0.606699 H -1.443363 2.353445 -1.762303 C -0.523358 2.936744 0.098551 H -0.828597 3.095382 1.139738 H -0.233265 3.924259 -0.295350 C 1.627227 2.394547 -0.979636 H 1.945179 3.437821 -0.803732 H 1.059435 2.362794 -1.913942 C 2.892899 1.534496 -1.111797 H 3.469931 2.000856 -1.927175 H 3.526579 1.657962 -0.220596 C 2.771006 0.046035 -1.476329 H 2.176622 -0.054622 -2.390042 H 3.787758 -0.340167 -1.687620 C 1.869449 -2.180277 -0.901651 H 2.672601 -2.532820 -1.575175 H 1.897093 -2.836437 -0.022187 C 0.535315 -2.355806 -1.616106 H 0.396136 -3.424411 -1.855576 H 0.530688 -1.793429 -2.554630 C -1.854068 -1.875083 -1.666124 H -2.131902 -2.929465 -1.837019 H -1.574311 -1.472754 -2.648942 C -3.071020 -1.118129 -1.127305 H -3.305018 -1.433432 -0.099490 H -3.928489 -1.452022 -1.732457 C -3.025241 0.409760 -1.228074 H -2.709126 0.695383 -2.243305 H -4.049368 0.812736 -1.113494 C -2.757105 1.105510 1.071963 H -3.674892 1.722536 1.053524 H -2.061682 1.504269 1.815886 H -3.015137 0.090153 1.394723 C 1.334538 2.176685 1.437018 H 1.728661 3.200122 1.554257 H 2.153348 1.462404 1.536046 H 0.610662 1.970562 2.229296 C 3.041508 -0.907218 0.741118 H 3.958436 -1.469552 0.480655 H 2.513562 -1.406983 1.560226 H 3.354171 0.083341 1.086583 C -0.854860 -2.759424 0.360749 H -1.090985 -3.779950 0.016052 H -1.690189 -2.374369 0.954590 H 0.027805 -2.774451 1.003658 O -0.240871 -0.211496 1.608041 C 0.040767 -0.813167 2.734283 O 0.829498 -1.741145 2.857561 C -0.735507 -0.258480 3.914459 H -0.542469 0.820157 4.020988 H -1.814351 -0.376889 3.730474 H -0.455574 -0.780107 4.838146 H -0.792692 0.330991 -2.510782 3. (L)(TMC)FeIIOH complexes, quintet FeIIOH_Br_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -4684.193985 Fe 0.015250 0.000087 -0.190463 O -0.051326 -0.000706 -2.201078 N 1.470745 -1.758634 -0.432166 N -1.560565 -1.678132 -0.191728 N -1.561448 1.677874 -0.190233 N 1.469765 1.759703 -0.431084 C 0.573580 -2.684679 -1.160257 H 1.056507 -3.673428 -1.300447 H 0.386987 -2.243211 -2.144059 C -0.763869 -2.905654 -0.450116 H -0.578942 -3.382349 0.522059 H -1.354925 -3.633927 -1.038892 C -2.429142 -1.331594 -1.345480 H -3.174436 -2.142898 -1.484176 H -1.780263 -1.289758 -2.226841 C -3.197333 -0.000080 -1.247498 H -3.885304 0.000112 -2.110060 H -3.860848 -0.000806 -0.368627 C -2.430158 1.332094 -1.344108 H -1.781246 1.291245 -2.225497 H -3.175994 2.143075 -1.481782 C -0.765282 2.905832 -0.447855 H -1.356586 3.634348 -1.036072 H -0.580341 3.381939 0.524595 C 0.572285 2.686100 -1.158249 H 1.054700 3.675272 -1.297158 H 0.385863 2.246820 -2.143036 C 2.602251 1.317952 -1.276425 H 3.370261 2.117084 -1.298815 H 2.238531 1.218639 -2.307740 C 3.276370 0.001158 -0.852283 H 3.458612 0.000330 0.233747 H 4.277265 0.001331 -1.314232 C 2.601378 -1.314526 -1.278634 H 2.234473 -1.212178 -2.308378 H 3.369440 -2.113529 -1.304633 C 1.983193 -2.372045 0.798494 H 2.569612 -3.286044 0.575470 H 1.158846 -2.619348 1.475400 H 2.617794 -1.657355 1.335689 C -2.366647 -1.892829 1.018498 H -3.063250 -2.745683 0.892087 H -2.955193 -1.000161 1.254257 H -1.705362 -2.075943 1.873314 C -2.367125 1.891115 1.020507 H -3.063968 2.743955 0.895353 H -1.705549 2.073400 1.875285 H -2.955359 0.998036 1.255493 C 1.980300 2.371923 0.801095 H 2.565651 3.287030 0.579918 H 2.615382 1.657240 1.337702 H 1.155056 2.617020 1.477685 Br 0.210540 -0.001642 2.480325 H 0.759510 0.016305 -2.717997 FeIIOH_Cl_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2570.389921 Fe 0.034420 -0.000059 0.056109 O 0.024407 -0.001850 -1.967075 N 1.496180 -1.750842 -0.143031 N -1.539491 -1.676519 -0.001122 N -1.539683 1.676649 -0.000570 N 1.495878 1.750982 -0.142929 C 0.627281 -2.682507 -0.895227 H 1.116264 -3.671573 -1.014206 H 0.473510 -2.244639 -1.886552 C -0.734587 -2.903221 -0.231702 H -0.582685 -3.380333 0.746150 H -1.304086 -3.632480 -0.840481 C -2.379235 -1.333292 -1.174844 H -3.122747 -2.143527 -1.331498 H -1.707401 -1.293459 -2.039237 C -3.148171 0.000171 -1.100419 H -3.810778 0.000289 -1.982717 H -3.837692 -0.000064 -0.241671 C -2.379293 1.333652 -1.174430 H -1.707081 1.293431 -2.038532 H -3.122731 2.143948 -1.331121 C -0.734961 2.903407 -0.230933 H -1.304438 3.632795 -0.839584 H -0.583061 3.380384 0.746968 C 0.627122 2.683378 -0.894378 H 1.115979 3.672649 -1.012061 H 0.473608 2.247853 -1.886736 C 2.659596 1.317811 -0.946438 H 3.426712 2.118717 -0.936902 H 2.333948 1.221923 -1.990991 C 3.321940 0.000327 -0.505868 H 3.479932 -0.000275 0.583950 H 4.333679 0.000182 -0.943863 C 2.658150 -1.315909 -0.948049 H 2.329034 -1.217163 -1.991087 H 3.425148 -2.117016 -0.942058 C 1.950189 -2.337967 1.121681 H 2.539491 -3.261141 0.948614 H 1.094641 -2.558901 1.768267 H 2.564973 -1.612861 1.668019 C -2.361289 -1.875031 1.199938 H -3.033500 -2.749823 1.091576 H -2.978293 -0.992145 1.395676 H -1.707592 -2.006548 2.069971 C -2.361353 1.874670 1.200623 H -3.033683 2.749440 1.092750 H -1.707592 2.005915 2.070659 H -2.978215 0.991626 1.396108 C 1.948232 2.336723 1.123172 H 2.536948 3.260558 0.951840 H 2.562941 1.611259 1.669082 H 1.091921 2.556075 1.769241 Cl 0.125130 -0.001208 2.515719 H 0.853544 0.016612 -2.454231 FeIIOH_CN_u4_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2203.036361 Fe 0.038001 0.000373 0.063783 O 0.043177 0.004350 -1.951870 N 1.494564 -1.755659 -0.110465 N -1.530338 -1.689165 0.020938 N -1.529114 1.689503 0.020122 N 1.496039 1.754624 -0.110837 C 0.638948 -2.688974 -0.874812 H 1.132161 -3.676263 -0.991072 H 0.495763 -2.249452 -1.866973 C -0.730886 -2.916656 -0.228990 H -0.592515 -3.419491 0.737870 H -1.297951 -3.627679 -0.860395 C -2.379792 -1.333578 -1.141899 H -3.126403 -2.140774 -1.298850 H -1.714721 -1.289747 -2.011615 C -3.145914 0.000455 -1.052161 H -3.824119 0.000506 -1.922401 H -3.820347 0.000804 -0.181437 C -2.378972 1.334036 -1.142483 H -1.714766 1.290361 -2.012852 H -3.125279 2.141543 -1.299287 C -0.728763 2.916555 -0.229799 H -1.295582 3.627961 -0.861026 H -0.590150 3.419025 0.737243 C 0.640699 2.687739 -0.875854 H 1.134498 3.674624 -0.993210 H 0.497064 2.245253 -1.866682 C 2.670649 1.316445 -0.895134 H 3.439538 2.115520 -0.876601 H 2.357699 1.217302 -1.943098 C 3.325012 -0.001419 -0.441206 H 3.465114 -0.000321 0.651013 H 4.344027 -0.001539 -0.861838 C 2.672409 -1.321115 -0.891989 H 2.365433 -1.227217 -1.942403 H 3.441007 -2.120223 -0.867080 C 1.917160 -2.330037 1.170146 H 2.504779 -3.258598 1.023747 H 1.047369 -2.547804 1.799888 H 2.528012 -1.605036 1.722006 C -2.337965 -1.887072 1.230960 H -3.041160 -2.736324 1.118455 H -2.920294 -0.988176 1.458729 H -1.679870 -2.069783 2.089395 C -2.336893 1.888278 1.229904 H -3.039901 2.737582 1.116599 H -1.678961 2.071526 2.088328 H -2.919427 0.989656 1.458216 C 1.921947 2.330529 1.167742 H 2.512058 3.257146 1.018769 H 2.531355 1.605116 1.720711 H 1.053449 2.552289 1.797972 C 0.103891 0.001406 2.264891 N 0.100217 0.003188 3.434738 H 0.869918 -0.029272 -2.442872 FeIIOH_NC_u4_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2203.038494 Fe 0.035506 0.000092 0.047973 O 0.038548 0.000328 -1.962152 N 1.491033 -1.745308 -0.094021 N -1.525003 -1.685389 0.033061 N -1.523297 1.686698 0.033215 N 1.492499 1.744129 -0.093724 C 0.643409 -2.685151 -0.859891 H 1.141729 -3.670488 -0.969861 H 0.504139 -2.248700 -1.854146 C -0.728786 -2.914859 -0.220366 H -0.594756 -3.423192 0.744169 H -1.295396 -3.620550 -0.857695 C -2.384956 -1.332846 -1.123502 H -3.132952 -2.140222 -1.271779 H -1.728248 -1.292486 -1.999922 C -3.150183 0.001469 -1.029685 H -3.833395 0.001877 -1.895973 H -3.819232 0.001698 -0.154901 C -2.383759 1.335108 -1.123277 H -1.727245 1.294370 -1.999826 H -3.131073 2.143174 -1.271228 C -0.726273 2.915672 -0.220060 H -1.292300 3.621764 -0.857451 H -0.592009 3.423897 0.744499 C 0.645817 2.684946 -0.859462 H 1.145050 3.669855 -0.969103 H 0.506276 2.248845 -1.853831 C 2.675351 1.316184 -0.871549 H 3.439915 2.119028 -0.843482 H 2.370236 1.221117 -1.922438 C 3.331692 -0.001335 -0.421694 H 3.478714 -0.001533 0.669651 H 4.348240 -0.001739 -0.848275 C 2.674166 -1.318166 -0.871851 H 2.369065 -1.222563 -1.922698 H 3.438047 -2.121671 -0.844077 C 1.902868 -2.310792 1.194427 H 2.487780 -3.242478 1.058004 H 1.027753 -2.517486 1.819664 H 2.512498 -1.583404 1.743753 C -2.320903 -1.879405 1.251724 H -3.019785 -2.733506 1.150088 H -2.907009 -0.982811 1.477923 H -1.652886 -2.050108 2.104327 C -2.318740 1.880632 1.252161 H -3.018078 2.734383 1.150688 H -1.650426 2.051877 2.104422 H -2.904147 0.983731 1.478912 C 1.904641 2.308941 1.194923 H 2.490240 3.240245 1.058834 H 2.513701 1.580958 1.744093 H 1.029614 2.516092 1.820139 N 0.096323 -0.000413 2.185801 C 0.098034 -0.000818 3.360636 H 0.869244 -0.000493 -2.448074 FeIIOH_NCS_u4_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2601.171487 Fe 0.312097 -0.014296 -0.168170 O 1.746947 -0.257298 -1.543592 N 1.847078 1.114535 1.065069 N 1.119008 -1.803633 1.014001 N -1.139861 -1.264383 -1.443027 N -0.479044 1.677142 -1.471209 C 2.861426 0.046673 1.201196 H 3.691717 0.367873 1.863487 H 3.263773 -0.139144 0.200021 C 2.287211 -1.260121 1.756651 H 1.971766 -1.100817 2.796684 H 3.102683 -2.006831 1.799909 C 1.530730 -2.746370 -0.055032 H 2.014138 -3.629695 0.413155 H 2.273117 -2.219745 -0.665611 C 0.415059 -3.262845 -0.984414 H 0.892454 -4.047311 -1.595791 H -0.352690 -3.798582 -0.404499 C -0.243640 -2.308974 -2.000053 H 0.548718 -1.784133 -2.546002 H -0.822336 -2.928860 -2.716920 C -1.611341 -0.320805 -2.491152 H -1.727991 -0.842307 -3.460349 H -2.619258 0.009600 -2.205688 C -0.723786 0.907638 -2.710842 H -1.199393 1.542775 -3.486354 H 0.254466 0.578784 -3.076381 C 0.604719 2.668178 -1.650549 H 0.207118 3.546853 -2.197858 H 1.364708 2.217576 -2.302877 C 1.283871 3.160574 -0.360138 H 0.526116 3.438535 0.388909 H 1.791414 4.104455 -0.618369 C 2.355138 2.255409 0.273267 H 2.996432 1.853054 -0.523003 H 3.012495 2.879484 0.912122 C 1.356612 1.571726 2.368971 H 2.178334 1.983184 2.988635 H 0.872803 0.748610 2.905984 H 0.592109 2.345590 2.229441 C 0.201032 -2.439920 1.967386 H 0.685268 -3.282531 2.499870 H -0.686339 -2.823802 1.453854 H -0.144986 -1.697584 2.696936 C -2.307861 -1.865669 -0.785245 H -2.910222 -2.464236 -1.497414 H -2.942654 -1.083660 -0.351351 H -1.997377 -2.520841 0.035108 C -1.697578 2.334308 -0.987743 H -2.080576 3.066771 -1.726168 H -1.494786 2.853655 -0.043180 H -2.479841 1.596517 -0.778577 N -1.205571 0.305723 1.290682 C -2.276700 0.437931 1.772411 S -3.772544 0.619060 2.404599 H 2.288811 0.489786 -1.817035 FeIIOH_OH_u4_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2186.021093 Fe 0.021717 -0.000924 0.205115 O 0.028411 -0.005400 -1.872406 N 1.506425 -1.733442 -0.022539 N -1.538172 -1.673195 0.100787 N -1.538824 1.673433 0.101208 N 1.506070 1.733629 -0.023058 C 0.643766 -2.669499 -0.769618 H 1.134607 -3.660158 -0.881578 H 0.492878 -2.231354 -1.761707 C -0.723800 -2.892766 -0.116425 H -0.576513 -3.364779 0.865036 H -1.281530 -3.630892 -0.726882 C -2.381727 -1.336326 -1.066083 H -3.128583 -2.145256 -1.222530 H -1.709700 -1.296395 -1.931090 C -3.149169 -0.000034 -0.995085 H -3.809563 -0.000036 -1.879407 H -3.842085 -0.000101 -0.138596 C -2.381608 1.336104 -1.066105 H -1.708145 1.294232 -1.929973 H -3.128048 2.145168 -1.223811 C -0.724458 2.892724 -0.116421 H -1.282013 3.630811 -0.727083 H -0.576896 3.365085 0.864797 C 0.643518 2.670222 -0.769387 H 1.133922 3.661262 -0.879656 H 0.493164 2.236375 -1.763344 C 2.683848 1.321928 -0.809255 H 3.449777 2.125184 -0.776896 H 2.375195 1.238896 -1.860654 C 3.348017 0.000460 -0.381509 H 3.526294 -0.000903 0.705517 H 4.353692 0.000024 -0.834101 C 2.680043 -1.318006 -0.812884 H 2.362736 -1.227697 -1.860783 H 3.445526 -2.122076 -0.789312 C 1.907196 -2.265415 1.279768 H 2.415985 -3.247209 1.186789 H 1.032943 -2.351244 1.934477 H 2.595476 -1.564767 1.770447 C -2.322180 -1.838749 1.328073 H -2.956886 -2.747958 1.294556 H -2.976662 -0.975838 1.486451 H -1.634167 -1.878591 2.181500 C -2.323325 1.839736 1.328060 H -2.957461 2.749325 1.294208 H -1.635799 1.879263 2.181937 H -2.978446 0.977254 1.486159 C 1.902723 2.263699 1.281638 H 2.408583 3.247225 1.191664 H 2.592387 1.563853 1.771432 H 1.027168 2.344541 1.935108 O 0.045611 -0.000831 2.183377 H 0.938826 -0.004319 2.549395 H 0.880975 0.037499 -2.316234 FeIIOH_NH2_u4_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2166.127240 Fe -0.052473 0.006885 0.245381 O -0.195053 -0.081828 -1.829474 N -1.559185 1.720826 -0.033911 N 1.510790 1.716988 0.086177 N 1.586829 -1.652044 0.095615 N -1.464257 -1.790316 -0.027326 C -0.701236 2.659794 -0.778963 H -1.202127 3.644228 -0.904497 H -0.551985 2.229769 -1.774411 C 0.659255 2.912569 -0.119571 H 0.490971 3.360779 0.869034 H 1.197381 3.678443 -0.713848 C 2.381807 1.415371 -1.063493 H 3.140954 2.220550 -1.173647 H 1.764745 1.449221 -1.969360 C 3.141812 0.072941 -1.016751 H 3.801008 0.083187 -1.901564 H 3.835366 0.070730 -0.161567 C 2.384835 -1.269263 -1.089623 H 1.684270 -1.230894 -1.930977 H 3.140165 -2.061307 -1.287651 C 0.799662 -2.887844 -0.130648 H 1.373909 -3.608454 -0.747823 H 0.667155 -3.370640 0.847796 C -0.574282 -2.694258 -0.780110 H -1.035393 -3.699230 -0.897269 H -0.442242 -2.241549 -1.767982 C -2.637147 -1.389740 -0.828612 H -3.387668 -2.209164 -0.817668 H -2.291783 -1.266140 -1.861494 C -3.327633 -0.083589 -0.393908 H -3.490220 -0.075133 0.696295 H -4.339788 -0.108523 -0.832475 C -2.684782 1.237109 -0.857998 H -2.294042 1.085256 -1.870633 H -3.470453 2.021474 -0.902895 C -2.029071 2.291633 1.227577 H -2.576959 3.244437 1.070060 H -1.184154 2.444017 1.908514 H -2.703535 1.582681 1.725528 C 2.288678 1.895797 1.317646 H 2.875007 2.837301 1.301359 H 2.991857 1.066658 1.452546 H 1.592720 1.869847 2.166071 C 2.426572 -1.830807 1.281009 H 3.168365 -2.645547 1.148245 H 1.791548 -2.066034 2.144872 H 2.968941 -0.909219 1.517706 C -1.864626 -2.356162 1.259193 H -2.330307 -3.357407 1.142530 H -2.587820 -1.691381 1.749267 H -0.999837 -2.414353 1.930216 N -0.096349 0.108026 2.278201 H -0.999185 -0.036609 2.739047 H 0.559827 -0.452884 2.827411 H 0.340168 0.465835 -2.410617 FeIIOH_N3_u4_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2274.352865 Fe -0.073287 0.000016 -0.071119 O -0.464422 -0.000019 -2.047560 N 1.327068 -1.753426 -0.502314 N -1.601951 -1.684429 0.203539 N -1.601889 1.684497 0.203464 N 1.327177 1.753351 -0.502347 C 0.344854 -2.681368 -1.102819 H 0.808728 -3.666215 -1.318302 H 0.016566 -2.231323 -2.045031 C -0.878229 -2.914903 -0.211643 H -0.563478 -3.436826 0.702264 H -1.562245 -3.609965 -0.734981 C -2.681984 -1.332644 -0.750730 H -3.443258 -2.141206 -0.744074 H -2.217939 -1.289963 -1.742808 C -3.413070 0.000066 -0.501107 H -4.260153 0.000067 -1.208026 H -3.887594 0.000062 0.492734 C -2.682010 1.332797 -0.750701 H -2.218180 1.290295 -1.742875 H -3.443293 2.141347 -0.743844 C -0.878030 2.914905 -0.211728 H -1.562003 3.610047 -0.735013 H -0.563179 3.436761 0.702181 C 0.344991 2.681264 -1.102922 H 0.808877 3.666071 -1.318560 H 0.016668 2.230992 -2.045017 C 2.343899 1.316192 -1.482410 H 3.101634 2.116652 -1.604693 H 1.848810 1.212494 -2.457461 C 3.067741 -0.000092 -1.146228 H 3.386947 -0.000031 -0.092044 H 4.002290 -0.000078 -1.730772 C 2.344084 -1.316531 -1.482215 H 1.849422 -1.213290 -2.457552 H 3.101951 -2.116953 -1.603933 C 1.971328 -2.339694 0.677374 H 2.491438 -3.285528 0.424824 H 1.229856 -2.535708 1.460413 H 2.703153 -1.641318 1.100706 C -2.123745 -1.875746 1.562630 H -2.813460 -2.741506 1.617587 H -2.665203 -0.985326 1.897945 H -1.287108 -2.021752 2.256728 C -2.123636 1.875901 1.562568 H -2.813122 2.741845 1.617530 H -1.286971 2.021626 2.256680 H -2.665398 0.985636 1.897821 C 1.971754 2.339789 0.677052 H 2.492059 3.285427 0.424169 H 2.703451 1.641327 1.100472 H 1.230437 2.536181 1.460145 N 0.383517 0.000264 2.015028 N 1.391058 0.000074 2.648562 N 2.371545 -0.000086 3.277423 H 0.257774 -0.001423 -2.683852 FeIIOH_OOCCF3_u4_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2636.105632 Fe 0.766954 0.152032 0.091261 O 2.627457 0.727206 0.556724 N 0.036441 1.524087 1.743336 N 0.773310 -1.390778 1.765133 N 1.561158 -1.293615 -1.488425 N 0.826470 1.626291 -1.610396 C 0.753427 0.900917 2.876936 H 0.470926 1.378128 3.838031 H 1.822688 1.064249 2.705169 C 0.491060 -0.603100 2.994765 H -0.564102 -0.764626 3.253252 H 1.075492 -0.993635 3.849322 C 2.168309 -1.896883 1.739270 H 2.307145 -2.608964 2.579911 H 2.817393 -1.028730 1.902728 C 2.621645 -2.606154 0.447822 H 3.621901 -3.010132 0.679234 H 2.002934 -3.498321 0.263441 C 2.803128 -1.800116 -0.854077 H 3.426273 -0.924784 -0.637308 H 3.337015 -2.449477 -1.579747 C 1.840493 -0.420669 -2.659160 H 2.755043 -0.755123 -3.185272 H 1.015468 -0.557227 -3.371159 C 1.985482 1.070943 -2.343698 H 2.147650 1.611714 -3.298876 H 2.862756 1.217178 -1.704384 C 1.116556 2.976765 -1.082326 H 1.045649 3.713709 -1.908068 H 2.163319 2.987854 -0.749255 C 0.221833 3.449144 0.076110 H -0.840144 3.299678 -0.173314 H 0.350313 4.542143 0.139982 C 0.524153 2.894095 1.478306 H 1.611298 2.899312 1.635942 H 0.097774 3.586206 2.232852 C -1.415111 1.526691 1.952150 H -1.690562 2.120205 2.847102 H -1.788593 0.504645 2.061470 H -1.921290 1.943822 1.074698 C -0.204950 -2.483080 1.668204 H -0.155733 -3.152297 2.550007 H -0.023107 -3.086385 0.773382 H -1.213468 -2.063053 1.577213 C 0.695907 -2.399164 -1.924706 H 1.189702 -3.012078 -2.705477 H -0.250931 -2.000369 -2.307088 H 0.455655 -3.056922 -1.083427 C -0.389059 1.642931 -2.431408 H -0.258464 2.275477 -3.332226 H -1.228761 2.035334 -1.843848 H -0.668046 0.628057 -2.732599 O -1.234871 -0.385087 -0.304693 C -2.243365 -0.693139 -0.991924 O -2.331768 -1.057970 -2.163809 C -3.578547 -0.524104 -0.199896 F -3.492054 -1.018481 1.054462 F -3.886052 0.788311 -0.086454 F -4.617943 -1.126215 -0.791716 H 2.836468 1.663471 0.637370 FeIIOH_thiolate_u4_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2547.026553 N -1.550307 1.771355 0.196908 N 1.472871 1.826858 -0.013883 N 1.429604 -1.531568 -0.418983 N -1.588584 -1.693931 -0.321459 C -0.814725 2.843050 -0.510678 C 0.618918 3.039559 -0.013671 C 2.160675 1.611301 -1.306244 C 2.957299 0.297474 -1.438923 C 2.239040 -1.062070 -1.566620 C 0.650885 -2.750445 -0.761534 C -0.774023 -2.483560 -1.265228 C -2.789539 -1.121788 -0.967040 C -3.419669 0.071671 -0.225342 C -2.813829 1.456232 -0.507900 C -1.796643 2.098418 1.603231 C -1.968616 -2.485910 0.849573 O -0.451904 0.406442 -1.994089 Fe -0.112409 0.071257 -0.024917 H -1.345767 3.813268 -0.415768 H -0.793252 2.548613 -1.564839 H 0.592173 3.414701 1.018841 H 1.083793 3.846224 -0.615041 H 2.871584 2.447127 -1.483741 H 1.389064 1.641285 -2.083234 H 3.534946 0.397053 -2.373548 H 3.723968 0.240132 -0.651610 H 1.571934 -1.032489 -2.437022 H 3.017184 -1.820431 -1.794978 H 0.601440 -3.384412 0.132445 H -1.249220 -3.462545 -1.485362 H -0.729589 -1.914489 -2.199447 H -3.554547 -1.917233 -1.086408 H -2.485399 -0.782844 -1.963960 H -3.465977 -0.120814 0.858525 H -4.471888 0.126703 -0.551170 H -2.603114 1.523877 -1.581672 H -3.566035 2.234288 -0.262658 H -2.399852 3.022496 1.710154 H -0.846131 2.223884 2.136665 H -2.326468 1.268649 2.088427 H -2.608639 -3.345864 0.562733 H -2.511669 -1.860468 1.567848 H -1.081952 -2.858003 1.371822 H 0.065196 0.014222 -2.703951 C 2.260574 -1.753888 0.782079 C 1.462637 -1.866792 2.082980 C 2.439568 1.944295 1.083758 S 0.319922 -0.451881 2.383598 H 3.075342 2.846238 0.968255 H 3.093938 1.067518 1.124704 H 1.906993 1.978748 2.041314 H 1.184292 -3.348436 -1.524126 H 2.942980 -0.902607 0.877447 H 2.892385 -2.657378 0.644720 H 0.899668 -2.816428 2.101174 H 2.191321 -1.938990 2.907722 FeIIOH_carboxylate-tethered_u4_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2298.126743 N -1.815775 1.451418 0.410666 N 1.094783 2.006668 0.020356 N 1.593191 -1.242733 -0.602527 N -1.321423 -1.871858 -0.259464 C -1.344540 2.682410 -0.262529 C 0.078757 3.085976 0.133105 C 1.775611 2.000545 -1.296039 C 2.767057 0.846100 -1.550791 C 2.269618 -0.600606 -1.749602 C 0.995570 -2.561332 -0.940778 C -0.495605 -2.520744 -1.297412 C -2.670590 -1.537986 -0.765631 C -3.441858 -0.492243 0.058058 C -3.084230 0.981589 -0.190235 C -1.929499 1.611510 1.863012 C -1.400714 -2.679835 0.959831 O -0.710802 0.428442 -2.023396 Fe -0.177483 0.078332 -0.132875 H -2.018663 3.536159 -0.043413 H -1.375802 2.471249 -1.337196 H 0.078054 3.429301 1.176729 H 0.371130 3.964505 -0.472822 H 2.338296 2.950092 -1.419520 H 0.985117 1.966763 -2.055341 H 3.279064 1.102729 -2.493340 H 3.567974 0.864274 -0.795566 H 1.556738 -0.619738 -2.584563 H 3.142279 -1.210950 -2.060997 H 1.142169 -3.226102 -0.078585 H -0.834094 -3.559741 -1.491806 H -0.633723 -1.940501 -2.216605 H -3.277065 -2.464911 -0.831103 H -2.536108 -1.142587 -1.779881 H -3.403853 -0.730429 1.132954 H -4.504138 -0.598381 -0.217957 H -2.993164 1.133790 -1.272949 H -3.916058 1.620213 0.171547 H -2.616284 2.438547 2.131928 H -0.942476 1.797378 2.302955 H -2.303097 0.681575 2.309618 H -1.912796 -3.645178 0.772087 H -1.948564 -2.134707 1.738267 H -0.401296 -2.880382 1.360030 O 2.082378 -1.509211 2.971659 C 2.409572 -1.333985 0.614518 C 1.601841 -1.098091 1.913188 C 2.049003 2.139197 1.127567 O 0.509304 -0.441525 1.780787 H 2.560859 3.122096 1.110595 H 2.815531 1.360487 1.082456 H 1.524175 2.018400 2.083042 H 1.541649 -3.030991 -1.779268 H 3.188623 -0.560933 0.601443 H 2.945109 -2.295741 0.693057 H -0.187451 0.185941 -2.794232 FeIIOH_carboxylate-untethered_u4_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2338.577108 Fe 0.001030 0.073785 -0.278628 O 0.134494 0.493744 -2.254019 N -1.635754 1.659795 -0.216410 N 1.354448 1.860072 0.169335 N 1.731837 -1.404784 -0.480692 N -1.252580 -1.706374 -0.883204 C -0.845512 2.815316 -0.690956 H -1.440970 3.751096 -0.644586 H -0.586808 2.612724 -1.735468 C 0.444116 3.032194 0.105371 H 0.186296 3.303858 1.138155 H 0.969453 3.910720 -0.316589 C 2.326678 1.845291 -0.950004 H 2.990009 2.732135 -0.862515 H 1.739272 1.930153 -1.871590 C 3.226910 0.598732 -1.064575 H 3.953704 0.842121 -1.858383 H 3.841361 0.484517 -0.157724 C 2.618993 -0.757609 -1.475676 H 2.021027 -0.606786 -2.381627 H 3.459497 -1.445724 -1.709321 C 1.081972 -2.630078 -1.011506 H 1.760231 -3.161042 -1.707624 H 0.927533 -3.308575 -0.161779 C -0.257729 -2.410072 -1.720583 H -0.641507 -3.399888 -2.045189 H -0.094007 -1.789347 -2.607857 C -2.415748 -1.261965 -1.678487 H -3.081205 -2.129041 -1.868915 H -2.046871 -0.937471 -2.661287 C -3.253628 -0.127798 -1.063105 H -3.503971 -0.362134 -0.016708 H -4.218734 -0.131899 -1.596218 C -2.705355 1.305350 -1.172277 H -2.311887 1.458390 -2.186451 H -3.549742 2.015890 -1.057445 C -2.190254 1.886608 1.120963 H -2.854635 2.774363 1.138708 H -1.383399 2.008075 1.850243 H -2.762458 1.007020 1.440452 C 2.023460 1.851626 1.475420 H 2.605771 2.779766 1.643374 H 2.707347 1.000910 1.554745 H 1.270877 1.735392 2.264412 C 2.462457 -1.755063 0.745160 H 3.247504 -2.512422 0.543544 H 1.756698 -2.130252 1.496739 H 2.950736 -0.871060 1.168030 C -1.683948 -2.517992 0.259476 H -2.137329 -3.474113 -0.072995 H -2.427152 -1.962780 0.845663 H -0.845880 -2.712527 0.937340 O -0.217739 -0.221336 1.746916 C -0.237602 -0.885707 2.837894 O 0.097878 -2.073016 2.976726 C -0.728766 -0.093908 4.053164 H -0.087858 0.789835 4.203972 H -1.747389 0.280122 3.863213 H -0.725346 -0.710217 4.962577 H -0.665929 0.484142 -2.788424 4. (L)(TMC)FeIII complexes, sextet FeIII_Br_u5_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -4608.098231 Fe 0.040931 0.000005 0.090025 N 1.472686 -1.644310 -0.471996 N -1.483259 -1.578984 -0.394927 N -1.483246 1.579048 -0.394795 N 1.472705 1.644361 -0.471846 C 0.632495 -2.679501 -1.137209 H 1.168315 -3.643179 -1.157369 H 0.487577 -2.372891 -2.180537 C -0.696170 -2.849479 -0.440794 H -0.551551 -3.184829 0.593770 H -1.285933 -3.630231 -0.949045 C -2.075659 -1.294304 -1.741944 H -2.722229 -2.147057 -2.011472 H -1.250727 -1.269548 -2.467881 C -2.873769 0.000102 -1.858720 H -3.301568 0.000143 -2.873386 H -3.743410 0.000070 -1.186640 C -2.075659 1.294497 -1.741838 H -1.250730 1.269800 -2.467781 H -2.722226 2.147279 -2.011281 C -0.696143 2.849540 -0.440559 H -1.285893 3.630331 -0.948763 H -0.551530 3.184810 0.594030 C 0.632522 2.679607 -1.136980 H 1.168347 3.643285 -1.157068 H 0.487598 2.373072 -2.180329 C 2.575054 1.269115 -1.408251 H 3.266801 2.127066 -1.462139 H 2.128625 1.151520 -2.405346 C 3.337965 0.000042 -1.059529 H 3.688147 -0.000002 -0.016481 H 4.252497 0.000068 -1.671718 C 2.575051 -1.268999 -1.408359 H 2.128631 -1.151325 -2.405449 H 3.266790 -2.126953 -1.462304 C 2.051430 -2.179652 0.791201 H 2.709339 -3.034636 0.565332 H 1.257261 -2.504924 1.470450 H 2.630723 -1.402152 1.300420 C -2.551684 -1.775717 0.618937 H -3.172189 -2.641603 0.335823 H -3.197774 -0.900037 0.690575 H -2.098786 -1.954981 1.599750 C -2.551674 1.775734 0.619080 H -3.172117 2.641691 0.336050 H -2.098780 1.954863 1.599919 H -3.197825 0.900091 0.690604 C 2.051475 2.179612 0.791379 H 2.709401 3.034595 0.565552 H 2.630760 1.402069 1.300542 H 1.257323 2.504863 1.470657 Br -0.073219 -0.000166 2.429066 FeIII_Cl_u5_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -2494.298099 Fe 0.031982 -0.000020 0.318639 N 1.470436 -1.635253 -0.229296 N -1.485510 -1.580479 -0.143254 N -1.485823 1.580208 -0.143342 N 1.470181 1.635415 -0.229447 C 0.632004 -2.676337 -0.888840 H 1.171418 -3.638067 -0.907303 H 0.484255 -2.372279 -1.932651 C -0.695568 -2.849582 -0.191310 H -0.548809 -3.186518 0.842453 H -1.284265 -3.630792 -0.699886 C -2.094824 -1.297335 -1.483037 H -2.747987 -2.148293 -1.741879 H -1.278484 -1.276303 -2.218822 C -2.891982 -0.000278 -1.590293 H -3.333245 -0.000354 -2.599097 H -3.753114 -0.000331 -0.907279 C -2.095033 1.296917 -1.483130 H -1.278668 1.275935 -2.218887 H -2.748306 2.147766 -1.742059 C -0.695988 2.849373 -0.191370 H -1.284787 3.630584 -0.699829 H -0.549182 3.186200 0.842426 C 0.631553 2.676328 -0.889001 H 1.170810 3.638147 -0.907497 H 0.483802 2.372244 -1.932804 C 2.573757 1.269509 -1.168160 H 3.263210 2.129693 -1.216545 H 2.126487 1.157351 -2.165564 C 3.340139 0.000190 -0.829100 H 3.705097 0.000332 0.208717 H 4.246170 0.000245 -1.453914 C 2.574095 -1.269388 -1.167925 H 2.126982 -1.157605 -2.165440 H 3.263731 -2.129444 -1.215946 C 2.042392 -2.150220 1.046196 H 2.677955 -3.026971 0.841291 H 1.243554 -2.433126 1.739094 H 2.645264 -1.373763 1.529225 C -2.535259 -1.769496 0.891511 H -3.146644 -2.650713 0.637989 H -3.193683 -0.902294 0.951971 H -2.063478 -1.916728 1.868643 C -2.535663 1.769214 0.891335 H -3.146927 2.650521 0.637842 H -2.063980 1.916274 1.868539 H -3.194205 0.902087 0.951611 C 2.042207 2.150701 1.045887 H 2.677806 3.027360 0.840704 H 2.645059 1.374378 1.529150 H 1.243399 2.433858 1.738712 Cl -0.113337 0.000254 2.510188 FeIII_CN_u5_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2126.931770 Fe 0.050962 0.000043 0.333817 N 1.472348 -1.628569 -0.205504 N -1.470410 -1.584926 -0.144652 N -1.470245 1.585055 -0.144592 N 1.472554 1.628443 -0.205434 C 0.647502 -2.642372 -0.922311 H 1.195288 -3.597627 -0.981600 H 0.506843 -2.285521 -1.950494 C -0.683225 -2.853710 -0.242523 H -0.545669 -3.243064 0.773455 H -1.268265 -3.608156 -0.792888 C -2.121722 -1.293499 -1.463553 H -2.782330 -2.144455 -1.701691 H -1.329029 -1.271677 -2.224529 C -2.923709 0.000168 -1.539431 H -3.404518 0.000204 -2.529902 H -3.757368 0.000163 -0.823047 C -2.121666 1.293797 -1.463482 H -1.329024 1.272024 -2.224512 H -2.782252 2.144808 -1.701474 C -0.682916 2.853766 -0.242424 H -1.267887 3.608289 -0.792752 H -0.545298 3.243065 0.773568 C 0.647774 2.642301 -0.922248 H 1.195642 3.597504 -0.981581 H 0.507049 2.285415 -1.950410 C 2.631443 1.269984 -1.080247 H 3.319211 2.132297 -1.081613 H 2.243234 1.164125 -2.102581 C 3.379670 -0.000162 -0.704977 H 3.695877 -0.000226 0.348897 H 4.314073 -0.000217 -1.286601 C 2.631231 -1.270159 -1.080340 H 2.242968 -1.164130 -2.102636 H 3.318883 -2.132566 -1.081851 C 1.964989 -2.165720 1.093657 H 2.560979 -3.076067 0.918681 H 1.130583 -2.408351 1.760196 H 2.591088 -1.419230 1.594796 C -2.484995 -1.778965 0.924001 H -3.109288 -2.654778 0.683662 H -3.136172 -0.908564 1.015504 H -1.984735 -1.941980 1.884882 C -2.484792 1.779183 0.924102 H -3.108840 2.655205 0.683897 H -1.984510 1.941890 1.885022 H -3.136215 0.908946 1.015413 C 1.965218 2.165551 1.093738 H 2.561161 3.075934 0.918785 H 2.591374 1.419053 1.594797 H 1.130832 2.408125 1.760325 C -0.165005 -0.000123 2.352266 N -0.312457 -0.000258 3.508995 FeIII_NC_u5_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2126.931816 Fe 0.038311 0.000040 0.341967 N 1.463011 -1.627696 -0.208990 N -1.475579 -1.583279 -0.116077 N -1.475315 1.583469 -0.116007 N 1.463276 1.627512 -0.208971 C 0.632791 -2.645460 -0.913096 H 1.180459 -3.600821 -0.972786 H 0.482138 -2.293984 -1.941783 C -0.691208 -2.853724 -0.219871 H -0.543635 -3.240109 0.795837 H -1.283210 -3.608244 -0.762536 C -2.143866 -1.294397 -1.427167 H -2.808537 -2.144922 -1.655064 H -1.360777 -1.274997 -2.198190 C -2.945707 0.000241 -1.495036 H -3.436952 0.000303 -2.480377 H -3.771659 0.000267 -0.769781 C -2.143723 1.294784 -1.427086 H -1.360679 1.275378 -2.198153 H -2.808313 2.145405 -1.654852 C -0.690780 2.853824 -0.219779 H -1.282697 3.608436 -0.762404 H -0.543120 3.240152 0.795937 C 0.633168 2.645385 -0.913058 H 1.180962 3.600669 -0.972779 H 0.482422 2.293910 -1.941733 C 2.610211 1.269346 -1.098695 H 3.297699 2.131921 -1.109382 H 2.209063 1.162995 -2.115999 C 3.363567 -0.000231 -0.732695 H 3.692153 -0.000242 0.317310 H 4.290939 -0.000300 -1.325427 C 2.610049 -1.269723 -1.098664 H 2.208974 -1.163366 -2.115995 H 3.297424 -2.132389 -1.109268 C 1.974312 -2.160134 1.085626 H 2.572634 -3.067410 0.903953 H 1.149604 -2.401093 1.763573 H 2.601915 -1.408401 1.576587 C -2.474613 -1.772850 0.968230 H -3.099211 -2.652279 0.742671 H -3.127777 -0.904382 1.061611 H -1.958837 -1.924826 1.922249 C -2.474281 1.773089 0.968362 H -3.098907 2.652494 0.742791 H -1.958448 1.925134 1.922336 H -3.127405 0.904603 1.061843 C 1.974728 2.159905 1.085601 H 2.573077 3.067156 0.903883 H 2.602351 1.408132 1.576473 H 1.150106 2.400904 1.763639 N -0.095653 -0.000115 2.263656 C -0.160650 -0.000115 3.445561 FeIII_NCS_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2525.077529 Fe -0.066333 -0.066512 0.002015 N -1.589791 -0.082501 -1.632586 N 1.210130 -0.997142 -1.579565 N 1.211669 -0.959800 1.597605 N -1.585422 -0.040424 1.636174 C -1.050548 -1.041666 -2.635876 H -1.583644 -0.927257 -3.595135 H -1.259553 -2.055122 -2.269175 C 0.432828 -0.849471 -2.848235 H 0.638265 0.149714 -3.251580 H 0.799010 -1.572954 -3.594991 C 1.409318 -2.448956 -1.273794 H 1.964910 -2.898725 -2.114839 H 0.415759 -2.919691 -1.251410 C 2.138654 -2.763570 0.029304 H 2.274917 -3.856217 0.042481 H 3.158909 -2.354115 0.024825 C 1.408577 -2.418564 1.324333 H 0.414378 -2.888413 1.312996 H 1.963410 -2.850047 2.175416 C 0.439013 -0.781582 2.865389 H 0.806769 -1.488228 3.627269 H 0.647947 0.226343 3.244405 C -1.045673 -0.975591 2.662193 H -1.575802 -0.835078 3.619610 H -1.258089 -1.997624 2.322236 C -2.967314 -0.484180 1.281427 H -3.622246 -0.249029 2.138008 H -2.942351 -1.578869 1.186500 C -3.544720 0.104446 0.001273 H -3.480857 1.202916 -0.013184 H -4.621944 -0.121823 0.005701 C -2.970717 -0.517553 -1.264489 H -2.945675 -1.609413 -1.141415 H -3.627628 -0.304419 -2.125300 C -1.629983 1.298934 -2.182833 H -2.275600 1.329571 -3.076025 H -0.625780 1.639973 -2.452710 H -2.025733 1.989674 -1.429986 C 2.511308 -0.311060 -1.781345 H 3.028769 -0.740744 -2.654960 H 3.158392 -0.425596 -0.910347 H 2.342425 0.758518 -1.947997 C 2.513727 -0.269311 1.778106 H 3.035407 -0.679133 2.658684 H 2.344801 0.803603 1.921771 H 3.156515 -0.402305 0.906582 C -1.622922 1.354700 2.151556 H -2.269861 1.409393 3.042545 H -2.014825 2.027643 1.380834 H -0.617981 1.698937 2.414558 N 0.630824 1.667685 -0.018422 C 1.074091 2.784749 -0.029156 S 1.662871 4.252822 -0.046083 FeIII_OH_u5_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2109.964766 Fe -0.020898 -0.000008 0.402911 N -1.456527 1.622735 -0.140866 N 1.481280 1.580326 -0.009233 N 1.479673 -1.581586 -0.008707 N -1.458210 -1.621580 -0.140962 C -0.618435 2.621009 -0.858959 H -1.161772 3.576910 -0.953647 H -0.451119 2.240296 -1.875368 C 0.698856 2.846367 -0.153462 H 0.532591 3.253938 0.851065 H 1.295587 3.592592 -0.702936 C 2.213235 1.296527 -1.283678 H 2.892416 2.144281 -1.479822 H 1.467160 1.281790 -2.091635 C 3.013735 -0.001541 -1.320236 H 3.546700 -0.001990 -2.283872 H 3.808165 -0.001752 -0.560308 C 2.212053 -1.298859 -1.283167 H 1.466028 -1.283703 -2.091162 H 2.890455 -2.147312 -1.478951 C 0.696075 -2.846928 -0.152820 H 1.292319 -3.593905 -0.701800 H 0.528920 -3.253970 0.851777 C -0.620659 -2.620346 -0.858953 H -1.164756 -3.575762 -0.954140 H -0.452517 -2.239559 -1.875201 C -2.619824 -1.271549 -1.011079 H -3.310675 -2.132299 -1.008867 H -2.238561 -1.167606 -2.036679 C -3.365254 0.001417 -0.635025 H -3.671297 0.001426 0.422201 H -4.305333 0.001946 -1.207790 C -2.618722 1.273847 -1.010733 H -2.237784 1.169912 -2.036451 H -3.308833 2.135183 -1.008078 C -1.944566 2.171508 1.152832 H -2.491813 3.113532 0.982924 H -1.109982 2.352328 1.837658 H -2.618312 1.451977 1.630713 C 2.418414 1.767270 1.127669 H 3.025587 2.673626 0.970046 H 3.094476 0.915923 1.222705 H 1.843218 1.853338 2.056373 C 2.416445 -1.769065 1.128394 H 3.023038 -2.675842 0.970964 H 1.841002 -1.854707 2.056988 H 3.093020 -0.918138 1.223507 C -1.947308 -2.170444 1.152325 H -2.492194 -3.113785 0.982097 H -2.623714 -1.452093 1.628212 H -1.113629 -2.348673 1.838936 O 0.043623 0.000237 2.197883 H -0.621818 0.005878 2.901538 FeIII_NH2_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2090.086042 Fe -0.025591 -0.000317 0.422972 N -1.470246 1.626894 -0.133776 N 1.492771 1.588829 -0.015262 N 1.493325 -1.588346 -0.015360 N -1.469902 -1.627086 -0.133751 C -0.624140 2.623509 -0.843682 H -1.160935 3.583771 -0.936769 H -0.457957 2.248296 -1.862283 C 0.697286 2.846165 -0.142540 H 0.532446 3.240846 0.867580 H 1.282739 3.605971 -0.687194 C 2.183599 1.297431 -1.309634 H 2.853568 2.145206 -1.538193 H 1.413928 1.270768 -2.094507 C 2.986395 0.000451 -1.359607 H 3.504204 0.000602 -2.331479 H 3.792745 0.000738 -0.611901 C 2.184472 -1.297048 -1.309567 H 1.415117 -1.271151 -2.094773 H 2.855044 -2.144502 -1.537529 C 0.697993 -2.845849 -0.142647 H 1.283584 -3.605571 -0.687253 H 0.533169 -3.240524 0.867476 C -0.623396 -2.623348 -0.843859 H -1.159986 -3.583673 -0.937336 H -0.457170 -2.247725 -1.862300 C -2.613651 -1.272416 -1.024407 H -3.305987 -2.132270 -1.045137 H -2.212365 -1.160809 -2.041755 C -3.365617 -0.000287 -0.657366 H -3.683810 -0.000429 0.396321 H -4.298731 -0.000397 -1.241679 C -2.614056 1.272154 -1.024230 H -2.212977 1.160902 -2.041702 H -3.306675 2.131803 -1.044628 C -1.989437 2.190213 1.139266 H -2.567717 3.109169 0.943829 H -1.167757 2.414752 1.826778 H -2.643479 1.460312 1.629808 C 2.473767 1.798678 1.076269 H 3.123260 2.659978 0.846203 H 3.108406 0.920374 1.213449 H 1.938456 1.991309 2.013149 C 2.474170 -1.797967 1.076391 H 3.123771 -2.659227 0.846512 H 1.938712 -1.990535 2.013198 H 3.108684 -0.919565 1.213550 C -1.989246 -2.190857 1.139015 H -2.567524 -3.109720 0.943202 H -2.643209 -1.461040 1.629782 H -1.167615 -2.415625 1.826527 N 0.028893 -0.000205 2.307180 H -0.787316 0.000130 2.924084 H 0.866022 0.000502 2.894072 FeIII_N3_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2198.272030 Fe -0.017213 0.000017 0.144522 N -1.437539 1.630798 -0.433398 N 1.498854 1.587355 -0.231987 N 1.498597 -1.587471 -0.232390 N -1.437817 -1.630434 -0.433822 C -0.584352 2.653535 -1.100078 H -1.125572 3.612273 -1.173056 H -0.398015 2.309639 -2.125908 C 0.719814 2.856640 -0.364586 H 0.536342 3.241376 0.646189 H 1.327814 3.614349 -0.885851 C 2.219473 1.298639 -1.512192 H 2.896087 2.145879 -1.719279 H 1.467341 1.278241 -2.314194 C 3.020623 0.000002 -1.549966 H 3.550156 0.000085 -2.515431 H 3.817684 -0.000155 -0.792820 C 2.219271 -1.298525 -1.512517 H 1.467147 -1.277804 -2.314521 H 2.895752 -2.145817 -1.719824 C 0.719370 -2.856602 -0.365340 H 1.327260 -3.614249 -0.886823 H 0.535842 -3.241594 0.645327 C -0.584770 -2.653103 -1.100787 H -1.126128 -3.611741 -1.174037 H -0.398376 -2.308939 -2.126518 C -2.543744 -1.270099 -1.370472 H -3.233927 -2.130048 -1.418284 H -2.099650 -1.158185 -2.369547 C -3.309752 0.000405 -1.031851 H -3.671787 0.000322 0.007237 H -4.217740 0.000572 -1.654037 C -2.543462 1.270821 -1.370184 H -2.099300 1.158999 -2.369239 H -3.233478 2.130912 -1.417910 C -2.009601 2.165583 0.831231 H -2.629904 3.052411 0.620325 H -1.213818 2.441540 1.530467 H -2.629232 1.401094 1.312986 C 2.455759 1.779303 0.886838 H 3.097084 2.653435 0.686414 H 3.097669 0.906210 1.013285 H 1.902359 1.939312 1.818904 C 2.455479 -1.779840 0.886378 H 3.096743 -2.653956 0.685682 H 1.902085 -1.940101 1.818404 H 3.097435 -0.906826 1.013108 C -2.009938 -2.165470 0.830677 H -2.630410 -3.052123 0.619535 H -2.629424 -1.401001 1.312650 H -1.214199 -2.441787 1.529816 N -0.039013 -0.000140 1.983134 N -0.156565 -0.000544 3.177252 N -0.263848 -0.001064 4.316421 FeIII_OOCCF3_u5_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2560.000237 Fe 0.512102 0.029898 0.014904 N 0.685581 1.408916 1.741669 N 0.481453 -1.528377 1.634932 N 1.278094 -1.469167 -1.431287 N 1.476127 1.459730 -1.404748 C 1.074841 0.541144 2.888932 H 0.919542 1.081035 3.837971 H 2.150573 0.341598 2.802663 C 0.291494 -0.749151 2.896403 H -0.781843 -0.551114 3.005794 H 0.592173 -1.365489 3.759366 C 1.791166 -2.250892 1.669429 H 1.769738 -2.943894 2.528007 H 2.574304 -1.506485 1.871205 C 2.154571 -3.027058 0.408254 H 3.089761 -3.560285 0.639279 H 1.423901 -3.821117 0.199318 C 2.444801 -2.197618 -0.837714 H 3.216812 -1.450435 -0.604281 H 2.855944 -2.857363 -1.621012 C 1.718005 -0.684121 -2.627835 H 2.408017 -1.291834 -3.234777 H 0.831092 -0.495073 -3.245035 C 2.379018 0.614005 -2.236850 H 2.685557 1.167183 -3.140329 H 3.287020 0.424865 -1.650158 C 2.295581 2.565140 -0.819069 H 2.532536 3.266220 -1.637226 H 3.244877 2.123482 -0.485915 C 1.665895 3.308937 0.348063 H 0.659054 3.682366 0.109383 H 2.275938 4.209339 0.516837 C 1.689401 2.511547 1.642228 H 2.682805 2.057500 1.763254 H 1.530342 3.178934 2.506029 C -0.673883 1.981696 1.953878 H -0.683013 2.581885 2.877854 H -1.422700 1.188098 2.023541 H -0.949415 2.620732 1.108224 C -0.657647 -2.476960 1.535026 H -0.708563 -3.086911 2.451367 H -0.538140 -3.151411 0.685757 H -1.590194 -1.917754 1.409121 C 0.217564 -2.404143 -1.890840 H 0.617297 -3.053531 -2.686570 H -0.629627 -1.830127 -2.283555 H -0.135304 -3.036879 -1.075860 C 0.369905 2.037361 -2.219869 H 0.790167 2.628413 -3.049928 H -0.245426 2.694961 -1.595400 H -0.282974 1.260322 -2.632187 O -1.335559 -0.057136 -0.182304 C -2.349510 -0.008306 -1.003780 O -2.312926 -0.047408 -2.208379 C -3.684316 0.092589 -0.218711 F -3.836519 -0.989426 0.562521 F -3.672799 1.175334 0.573880 F -4.724806 0.175094 -1.039070 FeIII_thiolate_u5_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2470.954591 N -1.834289 1.420871 0.090980 N 1.065002 1.943213 -0.161937 N 1.585740 -1.193927 -0.532643 N -1.281228 -1.792630 -0.397371 C -1.302271 2.647299 -0.566623 C 0.056064 3.036146 -0.030603 C 1.576689 1.869521 -1.566708 C 2.623248 0.787094 -1.823893 C 2.139678 -0.661779 -1.817640 C 1.044969 -2.567633 -0.769632 C -0.366788 -2.525067 -1.314070 C -2.550103 -1.498077 -1.126596 C -3.464223 -0.476621 -0.458359 C -3.033854 0.967187 -0.678745 C -2.214850 1.682411 1.503209 C -1.581988 -2.609345 0.805962 Fe -0.114832 0.032763 0.198084 H -2.007748 3.485260 -0.432916 H -1.244761 2.441823 -1.643572 H -0.013881 3.294603 1.033451 H 0.411630 3.941128 -0.551793 H 2.001888 2.853354 -1.832850 H 0.710784 1.696245 -2.224427 H 3.002753 0.963719 -2.842463 H 3.500347 0.921044 -1.175035 H 1.347577 -0.771095 -2.571719 H 2.974073 -1.315711 -2.124968 H 1.069499 -3.121641 0.174780 H -0.734623 -3.550929 -1.487344 H -0.385120 -2.007055 -2.282450 H -3.087116 -2.451825 -1.270903 H -2.274596 -1.130117 -2.125559 H -3.619444 -0.701067 0.607682 H -4.456794 -0.580796 -0.922767 H -2.804342 1.104371 -1.744530 H -3.864910 1.652258 -0.437588 H -2.960589 2.492983 1.555972 H -1.339199 1.968800 2.098008 H -2.642354 0.774721 1.944075 H -2.100101 -3.538231 0.513351 H -2.217628 -2.044664 1.496182 H -0.662759 -2.865769 1.340466 C 2.614870 -1.242260 0.542607 C 2.021643 -1.465330 1.931307 C 2.162331 2.266714 0.784163 S 0.579300 -0.381510 2.314567 H 2.584932 3.257517 0.546142 H 2.967553 1.531959 0.730426 H 1.774447 2.269267 1.808723 H 1.701658 -3.111464 -1.467252 H 3.165461 -0.299143 0.533055 H 3.345345 -2.039587 0.320111 H 1.685334 -2.502314 2.080635 H 2.790442 -1.269573 2.692330 FeIII_carboxylate-tethered_u5_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2222.023516 N -1.975377 1.263438 0.295219 N 0.855546 2.005563 -0.145883 N 1.569582 -1.012979 -0.723482 N -1.224875 -1.857209 -0.319137 C -1.574610 2.550226 -0.344535 C -0.215599 3.013982 0.125192 C 1.304578 2.088001 -1.570588 C 2.363758 1.071290 -1.991801 C 1.949358 -0.397725 -2.032711 C 1.113421 -2.425556 -0.917364 C -0.338616 -2.501154 -1.329030 C -2.589621 -1.706045 -0.908990 C -3.509172 -0.728346 -0.189701 C -3.161535 0.731621 -0.447809 C -2.325402 1.463653 1.728599 C -1.302500 -2.665025 0.930025 Fe -0.173187 0.013144 0.236795 H -2.329650 3.325762 -0.133295 H -1.570753 2.389497 -1.430474 H -0.225326 3.206547 1.204999 H 0.040542 3.967971 -0.364062 H 1.696291 3.104965 -1.744578 H 0.414305 1.968283 -2.205177 H 2.641113 1.330802 -3.025408 H 3.291655 1.206426 -1.417281 H 1.082315 -0.514328 -2.698336 H 2.774958 -0.990960 -2.461579 H 1.270833 -2.966460 0.023946 H -0.632732 -3.554178 -1.475443 H -0.494552 -1.981965 -2.283788 H -3.050189 -2.707839 -0.943903 H -2.459388 -1.373095 -1.948149 H -3.588555 -0.950340 0.885072 H -4.520574 -0.889485 -0.592540 H -2.956502 0.862804 -1.519369 H -4.020162 1.377958 -0.199409 H -3.162654 2.174665 1.817851 H -1.466006 1.853153 2.286476 H -2.616049 0.507881 2.179734 H -1.719392 -3.660447 0.707958 H -1.946389 -2.158779 1.658334 H -0.313487 -2.774682 1.383469 O 2.733077 -1.137206 2.689711 C 2.649051 -1.001792 0.291063 C 2.074212 -0.909480 1.707307 C 1.966477 2.287025 0.797245 O 0.800603 -0.520440 1.749373 H 2.281732 3.338693 0.698823 H 2.833512 1.658052 0.591232 H 1.632747 2.100461 1.824641 H 1.747498 -2.916586 -1.672570 H 3.309509 -0.140223 0.147507 H 3.291861 -1.890856 0.207532 FeIII_carboxylate-untethered_u5_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2262.489461 Fe -0.043253 0.038585 -0.022534 N -1.529833 1.687944 -0.035716 N 1.415618 1.741685 0.026723 N 1.503393 -1.285663 -0.918055 N -1.429934 -1.408430 -0.998264 C -0.745967 2.888564 -0.441251 H -1.328423 3.803910 -0.241177 H -0.592515 2.832145 -1.526977 C 0.579180 2.954440 0.280450 H 0.425345 3.034714 1.363444 H 1.130264 3.857235 -0.029182 C 2.115908 1.875547 -1.289557 H 2.765673 2.766166 -1.236956 H 1.347742 2.076745 -2.050018 C 2.947854 0.674133 -1.726817 H 3.451258 0.978113 -2.657835 H 3.765062 0.473345 -1.019467 C 2.179949 -0.600293 -2.064400 H 1.407373 -0.367356 -2.811572 H 2.872477 -1.326038 -2.524429 C 0.760981 -2.484911 -1.416778 H 1.367044 -3.007792 -2.173982 H 0.639479 -3.176431 -0.574276 C -0.581856 -2.112969 -1.998329 H -1.098534 -3.018211 -2.359898 H -0.459167 -1.442413 -2.859220 C -2.635552 -0.873277 -1.698344 H -3.298830 -1.727951 -1.915550 H -2.301133 -0.471740 -2.665046 C -3.398903 0.211362 -0.953187 H -3.669772 -0.102126 0.066213 H -4.356550 0.346130 -1.478640 C -2.691784 1.558964 -0.966239 H -2.319953 1.756105 -1.981580 H -3.403111 2.365612 -0.719986 C -2.022216 1.822572 1.362442 H -2.650464 2.723620 1.452876 H -1.183885 1.886812 2.061957 H -2.613316 0.942690 1.637089 C 2.385292 1.631877 1.145538 H 2.968336 2.563703 1.226234 H 3.080559 0.805777 0.986387 H 1.841302 1.452607 2.078829 C 2.491849 -1.765576 0.082461 H 3.166013 -2.500948 -0.386617 H 1.960740 -2.231776 0.919474 H 3.095758 -0.941506 0.465726 C -1.846859 -2.329472 0.094690 H -2.356258 -3.210033 -0.330314 H -2.536617 -1.811615 0.770500 H -0.984696 -2.657470 0.685894 O 0.070142 -0.322203 1.767808 C 0.155563 -1.202682 2.770238 O 0.358417 -2.382435 2.568429 C -0.019431 -0.576317 4.126304 H 0.746390 0.200985 4.272530 H -1.001346 -0.080957 4.175142 H 0.061096 -1.338714 4.910258 5. (L)(TMC)FeI complexes, quartet FeI_Br_u3_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -4608.373379 Fe 0.072731 -0.000018 0.023927 N 1.554771 -1.649649 -0.444614 N -1.452121 -1.629267 -0.590324 N -1.452021 1.629363 -0.590247 N 1.554841 1.649604 -0.444605 C 0.764755 -2.655761 -1.173777 H 1.282158 -3.638924 -1.186082 H 0.691871 -2.326902 -2.219678 C -0.629655 -2.850682 -0.598097 H -0.548878 -3.198229 0.441269 H -1.133141 -3.666680 -1.159068 C -1.941136 -1.313244 -1.944903 H -2.596366 -2.139536 -2.303527 H -1.068910 -1.281802 -2.613169 C -2.712694 0.000111 -2.103418 H -3.102685 0.000146 -3.135145 H -3.610761 0.000123 -1.467238 C -1.941056 1.313415 -1.944837 H -1.068828 1.281953 -2.613102 H -2.596235 2.139761 -2.303427 C -0.629510 2.850746 -0.597988 H -1.132973 3.666788 -1.158917 H -0.548680 3.198253 0.441387 C 0.764868 2.655775 -1.173725 H 1.282321 3.638912 -1.186011 H 0.691934 2.326958 -2.219638 C 2.744444 1.287880 -1.239406 H 3.470308 2.129094 -1.222320 H 2.418935 1.176067 -2.285192 C 3.452019 -0.000056 -0.820555 H 3.671357 -0.000063 0.258281 H 4.437499 -0.000073 -1.315158 C 2.744387 -1.287961 -1.239415 H 2.418863 -1.176117 -2.285193 H 3.470214 -2.129207 -1.222354 C 1.955681 -2.146885 0.879735 H 2.563196 -3.071918 0.801585 H 1.071099 -2.332101 1.499821 H 2.539353 -1.380375 1.403600 C -2.552432 -1.823551 0.358456 H -3.157149 -2.720807 0.111011 H -3.219732 -0.956662 0.365145 H -2.137486 -1.918473 1.370243 C -2.552301 1.823610 0.358576 H -3.157090 2.720820 0.111137 H -2.137310 1.918598 1.370338 H -3.219531 0.956671 0.365352 C 1.955758 2.146776 0.879764 H 2.563342 3.071766 0.801649 H 2.539361 1.380207 1.403622 H 1.071173 2.332043 1.499833 Br -0.389008 -0.000034 2.733569 FeI_Cl_u3_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -2494.563035 Fe 0.052857 -0.000027 0.299082 N 1.497632 -1.647750 -0.279645 N -1.511557 -1.624082 -0.202182 N -1.511742 1.623925 -0.202193 N 1.497432 1.647884 -0.279693 C 0.654908 -2.647031 -0.955817 H 1.167997 -3.631415 -1.014069 H 0.504060 -2.307873 -1.990199 C -0.692871 -2.844906 -0.278636 H -0.532679 -3.198017 0.749600 H -1.237671 -3.658787 -0.803093 C -2.128011 -1.315538 -1.504446 H -2.817567 -2.141142 -1.795318 H -1.321612 -1.289473 -2.251334 C -2.908193 -0.000164 -1.595826 H -3.387552 -0.000195 -2.589320 H -3.747500 -0.000219 -0.883764 C -2.128170 1.315305 -1.504449 H -1.321768 1.289334 -2.251340 H -2.817823 2.140826 -1.795324 C -0.693153 2.844809 -0.278684 H -1.238036 3.658638 -0.803131 H -0.532931 3.197934 0.749545 C 0.654598 2.647007 -0.955942 H 1.167591 3.631433 -1.014287 H 0.503733 2.307746 -1.990290 C 2.632585 1.288573 -1.149873 H 3.358682 2.129601 -1.179627 H 2.238878 1.176723 -2.172033 C 3.365364 0.000149 -0.778118 H 3.651101 0.000166 0.285087 H 4.318006 0.000197 -1.333424 C 2.632733 -1.288362 -1.149851 H 2.239016 -1.176598 -2.172017 H 3.358923 -2.129311 -1.179563 C 1.979049 -2.142237 1.018400 H 2.559537 -3.081486 0.910240 H 1.135793 -2.294815 1.701784 H 2.613707 -1.382488 1.490293 C -2.507520 -1.803277 0.858554 H -3.106118 -2.726563 0.713935 H -3.198961 -0.956286 0.890621 H -1.989241 -1.831818 1.825754 C -2.507699 1.803078 0.858561 H -3.106307 2.726363 0.713976 H -1.989413 1.831585 1.825759 H -3.199149 0.956092 0.890588 C 1.978716 2.142578 1.018319 H 2.559069 3.081903 0.910084 H 2.613464 1.382984 1.490334 H 1.135395 2.295111 1.701638 Cl -0.161838 0.000047 2.807389 FeI_CN_u3_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2127.225925 Fe 0.069017 -0.026082 0.491050 N 1.729398 -1.507329 -0.097704 N -1.268393 -1.822947 -0.090307 N -1.743138 1.402107 -0.268242 N 1.286923 1.798616 -0.286327 C 1.022908 -2.655015 -0.693969 H 1.645786 -3.572347 -0.653474 H 0.868815 -2.434471 -1.759114 C -0.316904 -2.948000 -0.034708 H -0.159349 -3.191691 1.025388 H -0.750386 -3.856459 -0.502994 C -1.793221 -1.639845 -1.457125 H -2.310248 -2.570339 -1.779690 H -0.932083 -1.507406 -2.128991 C -2.751190 -0.465082 -1.680270 H -3.133331 -0.580545 -2.708073 H -3.640530 -0.559137 -1.039231 C -2.165513 0.948468 -1.601159 H -1.287220 0.983430 -2.262593 H -2.911027 1.658302 -2.024745 C -1.053063 2.698052 -0.324352 H -1.671433 3.451163 -0.860657 H -0.953669 3.056597 0.709643 C 0.318482 2.661024 -0.982159 H 0.698227 3.701522 -1.058390 H 0.224479 2.294630 -2.013710 C 2.415206 1.500195 -1.188734 H 3.020314 2.419712 -1.336815 H 1.991873 1.243991 -2.172562 C 3.334501 0.357455 -0.755818 H 3.647463 0.470834 0.293472 H 4.260833 0.450176 -1.345861 C 2.781376 -1.041653 -1.022360 H 2.355576 -1.051245 -2.037613 H 3.616484 -1.773413 -1.025687 C 2.311606 -1.862989 1.204046 H 3.073058 -2.666139 1.102858 H 1.527240 -2.191419 1.895255 H 2.783252 -0.981983 1.656210 C -2.333925 -2.069387 0.883834 H -2.881726 -3.011522 0.670587 H -3.053292 -1.246335 0.890499 H -1.896077 -2.120188 1.889088 C -2.869796 1.530479 0.656038 H -3.550046 2.359818 0.366641 H -2.483259 1.700772 1.669625 H -3.463058 0.610529 0.683767 C 1.769595 2.439899 0.943095 H 2.336294 3.369091 0.721830 H 2.420746 1.750595 1.495329 H 0.928105 2.668465 1.605379 C -0.315408 0.319323 2.382131 N -0.611099 0.581782 3.499205 FeI_NC_u3_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2127.216198 Fe -0.061464 -0.031650 0.434027 N 1.296124 -1.813953 -0.169368 N -1.684482 -1.523008 -0.032000 N -1.355907 1.739987 -0.190862 N 1.682269 1.492305 -0.341707 C 0.360575 -2.773799 -0.779054 H 0.787281 -3.798903 -0.791442 H 0.225599 -2.481362 -1.830083 C -0.992204 -2.825969 -0.083995 H -0.861031 -3.170457 0.951099 H -1.620731 -3.588948 -0.588252 C -2.239829 -1.171004 -1.357011 H -2.969807 -1.951188 -1.663373 H -1.412903 -1.208388 -2.081907 C -2.922283 0.195264 -1.483039 H -3.421279 0.193014 -2.466165 H -3.741687 0.291103 -0.754826 C -2.029394 1.440440 -1.467280 H -1.249685 1.310827 -2.232391 H -2.643884 2.312737 -1.781443 C -0.408565 2.859574 -0.328768 H -0.884283 3.712654 -0.857858 H -0.173650 3.214420 0.683585 C 0.881744 2.498510 -1.048771 H 1.462301 3.431877 -1.214906 H 0.646793 2.101265 -2.046668 C 2.689221 0.926138 -1.250965 H 3.495020 1.671946 -1.427403 H 2.203564 0.760141 -2.225694 C 3.314230 -0.395054 -0.801984 H 3.630528 -0.346879 0.251289 H 4.244118 -0.530048 -1.378791 C 2.452870 -1.628827 -1.064811 H 2.065929 -1.561451 -2.093619 H 3.092204 -2.537232 -1.030922 C 1.742388 -2.264216 1.155137 H 2.236721 -3.257487 1.105020 H 0.894589 -2.318458 1.848829 H 2.442796 -1.535474 1.578087 C -2.724953 -1.590628 0.999502 H -3.481652 -2.370970 0.775159 H -3.241149 -0.630689 1.097195 H -2.258475 -1.811461 1.968861 C -2.315503 2.079573 0.865830 H -2.850048 3.026277 0.646108 H -1.777142 2.168181 1.818117 H -3.064399 1.289598 0.983285 C 2.320396 2.054461 0.846966 H 3.022449 2.877456 0.588952 H 2.875109 1.272599 1.379967 H 1.563782 2.421578 1.547820 N 0.155400 0.395789 2.374087 C 0.155846 0.567000 3.544346 FeI_NCS_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2525.351759 Fe -0.108694 -0.073486 -0.075670 N -1.021612 -1.272159 1.637435 N 0.889905 1.092078 1.773102 N 0.042854 1.867371 -1.300025 N -1.845930 -0.458467 -1.477744 C -0.759736 -0.477500 2.848154 H -0.877316 -1.096975 3.762573 H -1.528147 0.306224 2.904605 C 0.624067 0.155936 2.873807 H 1.386411 -0.633545 2.823065 H 0.758463 0.652992 3.859319 C 0.153527 2.353006 1.946695 H 0.505146 2.870718 2.867556 H -0.905343 2.103354 2.110244 C 0.229703 3.348396 0.784654 H -0.241285 4.277324 1.146855 H 1.273675 3.627693 0.577127 C -0.501744 2.990451 -0.513027 H -1.544781 2.744608 -0.262907 H -0.532721 3.902142 -1.149787 C -0.808086 1.588875 -2.472533 H -1.074253 2.526564 -3.002560 H -0.212947 0.996002 -3.180956 C -2.088672 0.839012 -2.133086 H -2.683942 0.713913 -3.061610 H -2.700263 1.444700 -1.449711 C -3.103286 -0.961585 -0.890379 H -3.768240 -1.326596 -1.701349 H -3.617529 -0.104317 -0.429277 C -2.952290 -2.050449 0.171491 H -2.331198 -2.882072 -0.195485 H -3.953738 -2.484450 0.325925 C -2.466153 -1.555753 1.534906 H -3.002567 -0.624112 1.773421 H -2.753110 -2.292274 2.315164 C -0.252135 -2.523073 1.646575 H -0.551085 -3.180188 2.489543 H 0.819158 -2.306445 1.709373 H -0.407089 -3.064740 0.704904 C 2.334697 1.304266 1.691367 H 2.751470 1.696458 2.643538 H 2.584870 2.017620 0.899306 H 2.825519 0.354509 1.443326 C 1.410219 2.121627 -1.759791 H 1.460253 2.981204 -2.460297 H 1.794578 1.222632 -2.259340 H 2.072641 2.327478 -0.914735 C -1.287979 -1.439917 -2.418318 H -1.980710 -1.633188 -3.264948 H -1.094059 -2.386260 -1.898644 H -0.326442 -1.091749 -2.813508 N 1.610407 -0.978228 -0.478035 C 2.610867 -1.524703 -0.809294 S 4.005829 -2.282143 -1.277111 FeI_OH_u3_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2110.177905 Fe -0.041196 -0.000013 0.373407 N -1.486963 1.638893 -0.162752 N 1.516124 1.616726 -0.042186 N 1.515628 -1.616995 -0.042240 N -1.487473 -1.638489 -0.162811 C -0.642135 2.632579 -0.845785 H -1.156757 3.616266 -0.915750 H -0.482713 2.271376 -1.872070 C 0.702114 2.839848 -0.161846 H 0.529863 3.219656 0.854733 H 1.257420 3.637687 -0.697859 C 2.244988 1.323344 -1.288950 H 2.966739 2.145304 -1.504620 H 1.501365 1.312888 -2.099997 C 3.021256 -0.000336 -1.327570 H 3.570212 -0.000398 -2.284815 H 3.809686 -0.000449 -0.559267 C 2.244660 -1.323829 -1.288955 H 1.501126 -1.313248 -2.100081 H 2.966237 -2.145970 -1.504527 C 0.701305 -2.839915 -0.161951 H 1.256431 -3.637897 -0.697934 H 0.528869 -3.219654 0.854623 C -0.642819 -2.632223 -0.845980 H -1.157672 -3.615772 -0.916169 H -0.483225 -2.270834 -1.872173 C -2.638674 -1.291773 -1.015838 H -3.364644 -2.133718 -1.022283 H -2.259014 -1.187386 -2.044473 C -3.367516 0.000477 -0.645213 H -3.656735 0.000514 0.417181 H -4.320632 0.000673 -1.200293 C -2.638211 1.292470 -1.015816 H -2.258512 1.187946 -2.044423 H -3.363917 2.134646 -1.022315 C -1.933262 2.109464 1.156034 H -2.463888 3.081191 1.094110 H -1.076841 2.180120 1.837474 H -2.608785 1.365960 1.597212 C 2.404069 1.765356 1.117588 H 2.967157 2.720386 1.089888 H 3.133289 0.951356 1.155491 H 1.791475 1.694274 2.026939 C 2.403545 -1.765899 1.117497 H 2.967147 -2.720618 1.089206 H 1.790909 -1.695844 2.026880 H 3.132238 -0.951474 1.156060 C -1.933868 -2.109228 1.155909 H -2.463783 -3.081332 1.093888 H -2.610085 -1.366144 1.596713 H -1.077644 -2.178932 1.837706 O 0.125782 -0.000718 2.410628 H -0.754391 0.002567 2.812509 FeI_NH2_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2090.289335 Fe -0.075310 -0.005772 0.531688 N -1.476296 1.650879 -0.158139 N 1.558744 1.604552 -0.080207 N 1.505464 -1.635966 -0.082342 N -1.534257 -1.609064 -0.168032 C -0.611035 2.631161 -0.831412 H -1.109090 3.624229 -0.897160 H -0.460030 2.284406 -1.863673 C 0.737223 2.818306 -0.151438 H 0.574011 3.165731 0.878292 H 1.278993 3.639423 -0.671328 C 2.174709 1.290138 -1.375270 H 2.878852 2.104735 -1.669074 H 1.370649 1.274013 -2.126178 C 2.935199 -0.037860 -1.463970 H 3.422025 -0.044929 -2.454110 H 3.768914 -0.051320 -0.745065 C 2.133504 -1.341654 -1.376623 H 1.332807 -1.301626 -2.130113 H 2.813527 -2.177696 -1.667317 C 0.650711 -2.827280 -0.153327 H 1.172987 -3.665048 -0.666808 H 0.471046 -3.163620 0.877079 C -0.688236 -2.605152 -0.842164 H -1.209055 -3.585898 -0.916897 H -0.521945 -2.256587 -1.871415 C -2.662934 -1.244176 -1.042156 H -3.398749 -2.077768 -1.073062 H -2.266596 -1.137922 -2.064368 C -3.383027 0.053169 -0.675098 H -3.687206 0.050839 0.383156 H -4.326894 0.071675 -1.245632 C -2.625029 1.333080 -1.025749 H -2.241348 1.231784 -2.053126 H -3.334769 2.189385 -1.036454 C -1.933579 2.142531 1.149884 H -2.436829 3.128817 1.068532 H -1.084576 2.197460 1.843059 H -2.640313 1.424966 1.585488 C 2.538598 1.771589 0.990512 H 3.151479 2.689979 0.862601 H 3.221441 0.917553 1.034128 H 1.996689 1.802932 1.945084 C 2.482347 -1.830265 0.988020 H 3.076883 -2.759442 0.850159 H 1.940200 -1.857855 1.942548 H 3.182180 -0.990391 1.035600 C -2.020769 -2.102625 1.128909 H -2.532503 -3.083072 1.031004 H -2.730595 -1.381157 1.553103 H -1.186559 -2.165745 1.839458 N 0.284356 -0.090444 2.548885 H -0.430664 0.214760 3.220437 H 1.170921 0.091974 3.036302 FeI_N3_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2198.527934 Fe 0.005919 -0.000544 0.203439 N 1.271149 -1.652342 -0.691835 N -1.635682 -1.631391 0.065662 N -1.635818 1.631613 0.058910 N 1.272583 1.646439 -0.699855 C 0.295943 -2.637950 -1.185537 H 0.779811 -3.619621 -1.378679 H -0.080108 -2.274411 -2.152405 C -0.868002 -2.853308 -0.228805 H -0.485816 -3.242351 0.724885 H -1.524938 -3.647379 -0.641758 C -2.558191 -1.315666 -1.038959 H -3.298323 -2.140520 -1.151659 H -1.965944 -1.289642 -1.965340 C -3.336207 -0.001685 -0.928200 H -4.055410 -0.003530 -1.764376 H -3.963042 0.000357 -0.023428 C -2.557778 1.311545 -1.044778 H -1.965110 1.280881 -1.970732 H -3.297562 2.136136 -1.161747 C -0.865751 2.850557 -0.240915 H -1.521398 3.644391 -0.656552 H -0.482184 3.242444 0.711046 C 0.297174 2.629707 -1.197623 H 0.781174 3.610249 -1.396234 H -0.079928 2.261446 -2.162283 C 2.207206 1.280984 -1.780215 H 2.910874 2.121596 -1.962315 H 1.615895 1.163549 -2.701573 C 3.001213 -0.005734 -1.555095 H 3.489416 -0.002671 -0.568377 H 3.826045 -0.007737 -2.286741 C 2.208099 -1.294227 -1.772665 H 1.618790 -1.183485 -2.696118 H 2.912348 -2.135926 -1.947331 C 2.004273 -2.158227 0.477744 H 2.576165 -3.077729 0.235908 H 1.307837 -2.367249 1.297768 H 2.699887 -1.395424 0.849009 C -2.334298 -1.816420 1.340115 H -2.979031 -2.720002 1.335615 H -2.965335 -0.952182 1.567665 H -1.588736 -1.893804 2.142430 C -2.335718 1.825053 1.331389 H -2.977569 2.730673 1.321459 H -1.591016 1.903641 2.134327 H -2.970325 0.964174 1.561995 C 2.008404 2.159217 0.464951 H 2.581483 3.075999 0.215785 H 2.703335 1.397849 0.840433 H 1.313405 2.374690 1.284410 N 0.307890 0.013869 2.319870 N 1.365604 0.012249 2.870541 N 2.414734 0.010515 3.394857 FeI_OOCCF3_u3_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2560.279109 Fe 0.555138 0.063938 0.009954 N 0.942301 1.513545 1.670361 N 0.688045 -1.494376 1.745976 N 1.134175 -1.580756 -1.496492 N 1.393122 1.409104 -1.569932 C 1.434840 0.675094 2.777280 H 1.395280 1.225663 3.741488 H 2.494773 0.458246 2.582269 C 0.661944 -0.626893 2.934297 H -0.390770 -0.397447 3.149743 H 1.050244 -1.160870 3.827643 C 1.977009 -2.194055 1.619198 H 2.121576 -2.872543 2.490926 H 2.773021 -1.436450 1.670759 C 2.181596 -3.018133 0.343170 H 3.125033 -3.571104 0.486876 H 1.410956 -3.799566 0.260367 C 2.330924 -2.271922 -0.986986 H 3.125942 -1.519933 -0.873807 H 2.686965 -3.004049 -1.747374 C 1.444723 -0.811703 -2.713537 H 2.057381 -1.410128 -3.420298 H 0.494127 -0.609886 -3.225213 C 2.159495 0.505655 -2.445618 H 2.385316 0.990336 -3.419432 H 3.125657 0.313076 -1.957603 C 2.251906 2.527970 -1.136353 H 2.415493 3.221890 -1.988571 H 3.237234 2.106522 -0.883084 C 1.747599 3.319531 0.070815 H 0.713288 3.663414 -0.084197 H 2.351626 4.240363 0.125021 C 1.896387 2.611173 1.417630 H 2.909619 2.183328 1.470535 H 1.827022 3.358886 2.236468 C -0.399835 2.045896 1.953211 H -0.417734 2.621187 2.901793 H -1.133998 1.233235 1.993407 H -0.717632 2.706252 1.137052 C -0.442938 -2.422125 1.827516 H -0.432152 -3.005196 2.772187 H -0.424662 -3.132779 0.995380 H -1.377511 -1.853347 1.747421 C 0.036149 -2.504507 -1.794781 H 0.306384 -3.220453 -2.599719 H -0.842786 -1.920833 -2.097190 H -0.239856 -3.079962 -0.906310 C 0.181435 1.909848 -2.238279 H 0.429351 2.450464 -3.175807 H -0.350437 2.599615 -1.570745 H -0.511573 1.087605 -2.456908 O -1.493920 -0.229731 -0.043335 C -2.485097 -0.136924 -0.816706 O -2.538705 -0.201668 -2.057031 C -3.799695 0.129308 -0.038678 F -4.032315 -0.825484 0.893784 F -3.740720 1.307670 0.630262 F -4.886066 0.180189 -0.826427 FeI_thiolate_u3_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2471.201458 N -2.014480 1.246925 0.189425 N 0.856312 2.120539 -0.142055 N 1.677784 -0.996173 -0.693199 N -1.211255 -1.897876 -0.424327 C -1.607978 2.536692 -0.398833 C -0.264569 3.036627 0.108842 C 1.243619 2.121986 -1.561300 C 2.337102 1.130644 -1.968874 C 1.985712 -0.360369 -1.983424 C 1.200088 -2.369196 -0.901682 C -0.242753 -2.453077 -1.381147 C -2.517333 -1.718171 -1.080764 C -3.475795 -0.764516 -0.367813 C -3.165097 0.716921 -0.571457 C -2.376452 1.403630 1.607829 C -1.348360 -2.758843 0.755976 Fe -0.149373 0.015611 0.368639 H -2.372444 3.319603 -0.206922 H -1.565830 2.403291 -1.488757 H -0.321666 3.197415 1.194704 H -0.072687 4.036022 -0.339316 H 1.576520 3.143196 -1.856753 H 0.343188 1.897833 -2.152761 H 2.607453 1.384491 -3.007677 H 3.256428 1.309613 -1.391602 H 1.108486 -0.492766 -2.633698 H 2.827795 -0.899372 -2.475698 H 1.289546 -2.909317 0.047519 H -0.475664 -3.515214 -1.613344 H -0.352261 -1.896611 -2.322748 H -3.009031 -2.705783 -1.215649 H -2.330895 -1.324050 -2.092081 H -3.557982 -1.011031 0.702028 H -4.481683 -0.939665 -0.784256 H -2.953046 0.877517 -1.639731 H -4.068075 1.320406 -0.336755 H -3.216716 2.119657 1.735408 H -1.511590 1.752748 2.184487 H -2.670978 0.433356 2.025718 H -1.674902 -3.783459 0.479986 H -2.088015 -2.329327 1.444194 H -0.401851 -2.791657 1.307488 C 2.840268 -0.988028 0.212025 C 2.543426 -1.427239 1.647887 C 1.960309 2.494306 0.742599 S 1.051694 -0.589619 2.367784 H 2.231505 3.565918 0.636492 H 2.852246 1.896880 0.531823 H 1.675689 2.273691 1.780126 H 1.843679 -2.909966 -1.629081 H 3.225785 0.036000 0.246082 H 3.655144 -1.620889 -0.209000 H 2.411388 -2.522674 1.695187 H 3.445397 -1.209934 2.247333 FeI_carboxylate-tethered_u3_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2222.296218 N -2.154317 1.070629 0.353340 N 0.589940 2.137666 -0.124868 N 1.670674 -0.854144 -0.802288 N -1.097297 -1.974300 -0.308007 C -1.901508 2.394882 -0.246425 C -0.569471 2.995839 0.179535 C 0.931106 2.210011 -1.559966 C 2.083109 1.325956 -2.049848 C 1.868212 -0.190849 -2.097577 C 1.298834 -2.267430 -0.957141 C -0.162297 -2.491746 -1.320323 C -2.465069 -1.953071 -0.857798 C -3.459120 -1.068454 -0.105744 C -3.291131 0.431852 -0.341657 C -2.429720 1.180599 1.794515 C -1.049020 -2.765114 0.928975 Fe -0.197467 0.016662 0.289862 H -2.712811 3.110091 0.005071 H -1.919575 2.270320 -1.338084 H -0.577667 3.170414 1.264376 H -0.463360 3.995573 -0.291393 H 1.178177 3.263196 -1.821934 H 0.026488 1.941746 -2.125285 H 2.281259 1.638028 -3.088975 H 3.009538 1.569793 -1.507909 H 0.974020 -0.390461 -2.707291 H 2.731414 -0.643181 -2.635885 H 1.511374 -2.773613 -0.005924 H -0.320914 -3.578477 -1.491843 H -0.389045 -1.985728 -2.269501 H -2.861723 -2.989542 -0.913164 H -2.398339 -1.588300 -1.894639 H -3.467555 -1.304439 0.969463 H -4.465893 -1.336669 -0.466641 H -3.145524 0.595489 -1.420483 H -4.230542 0.956705 -0.065510 H -3.326566 1.804757 1.991786 H -1.569828 1.618453 2.316830 H -2.592473 0.182886 2.220176 H -1.288848 -3.832449 0.744481 H -1.772754 -2.365190 1.651004 H -0.060277 -2.676668 1.393188 O 3.348793 -0.906527 2.414684 C 2.815911 -0.750072 0.101401 C 2.423869 -0.780748 1.599400 C 1.705683 2.528535 0.739974 O 1.186265 -0.633213 1.861209 H 1.986528 3.593162 0.602234 H 2.588822 1.914672 0.544935 H 1.421996 2.366963 1.788837 H 1.934121 -2.766128 -1.719726 H 3.340357 0.200010 -0.059920 H 3.573934 -1.536812 -0.082998 FeI_carboxylate-untethered_u3_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2262.748864 Fe -0.109387 -0.013729 0.041070 N -1.638858 1.525562 0.676749 N 1.248868 1.930539 -0.181300 N 1.188522 -1.035723 -1.545342 N -1.661094 -1.448662 -0.719805 C -1.061187 2.819202 0.279557 H -1.562833 3.658066 0.809797 H -1.265322 2.960573 -0.790923 C 0.435181 2.919636 0.536240 H 0.627194 2.783155 1.609382 H 0.759474 3.955794 0.293227 C 1.347295 2.242863 -1.613696 H 1.884795 3.209725 -1.753646 H 0.325743 2.386361 -1.994610 C 2.035883 1.189522 -2.488219 H 2.144593 1.644663 -3.487190 H 3.067975 1.017392 -2.146971 C 1.317874 -0.145621 -2.712484 H 0.304179 0.066695 -3.082483 H 1.853799 -0.684708 -3.527438 C 0.403021 -2.235917 -1.880096 H 0.746287 -2.685899 -2.836008 H 0.597448 -2.980580 -1.096757 C -1.095066 -1.982183 -1.970103 H -1.598052 -2.927955 -2.266151 H -1.302443 -1.253818 -2.766850 C -3.023717 -0.941716 -0.967159 H -3.717905 -1.797855 -1.111431 H -3.002927 -0.391597 -1.920921 C -3.585043 -0.010280 0.106951 H -3.519537 -0.470628 1.104806 H -4.664809 0.093222 -0.091895 C -2.996108 1.400525 0.112214 H -2.951775 1.757003 -0.928787 H -3.686782 2.084424 0.651664 C -1.669929 1.382920 2.139114 H -2.260134 2.191699 2.617410 H -0.648577 1.371756 2.535052 H -2.116721 0.417136 2.407557 C 2.561483 1.867933 0.462232 H 3.054670 2.863042 0.497904 H 3.228943 1.185618 -0.074089 H 2.434280 1.473035 1.477437 C 2.489245 -1.461681 -1.020006 H 3.061098 -2.053440 -1.766423 H 2.320150 -2.060813 -0.115880 H 3.094217 -0.596129 -0.735428 C -1.670011 -2.470071 0.340498 H -2.234056 -3.373901 0.025573 H -2.146392 -2.061047 1.240635 H -0.644958 -2.740586 0.626372 O 0.958264 -0.312966 1.896121 C 1.335306 -1.415377 2.408308 O 1.280220 -2.540644 1.866723 C 1.931445 -1.305993 3.818795 H 2.879942 -0.744794 3.773133 H 1.254107 -0.736966 4.475589 H 2.124425 -2.297394 4.252785 6. (L)(TMC)FeIVOH complexes, triplet FeIVOH_Br_u2_PARALLEL.log Sum of electronic and thermal Free Energies= -4683.799602 54 Fe 0.002150 -0.010149 -0.081940 O 0.106898 -0.059441 1.695393 N 2.194409 -0.067419 0.131762 N 0.260059 2.176691 -0.025169 N -2.186125 0.155418 -0.027207 N -0.362042 -2.168337 0.111841 C 2.433116 1.231606 0.832059 H 3.516837 1.429234 0.867619 H 2.076457 1.126620 1.860323 C 1.740783 2.373245 0.128363 H 2.153675 2.508038 -0.877710 H 1.924233 3.310303 0.677186 C -0.481607 2.651939 1.188845 H -0.311009 3.739021 1.263381 H -0.013748 2.196264 2.066325 C -1.996027 2.420646 1.175730 H -2.376947 2.878359 2.101781 H -2.459924 3.002159 0.367421 C -2.550078 0.992539 1.163113 H -2.286285 0.441339 2.074557 H -3.650311 1.057169 1.185945 C -2.675153 -1.258020 0.124003 H -3.625590 -1.256700 0.679624 H -2.896501 -1.631630 -0.881723 C -1.683081 -2.166045 0.809802 H -2.087078 -3.191329 0.829845 H -1.515455 -1.867989 1.849019 C 0.651488 -2.807050 1.007526 H 0.437692 -3.888403 1.005406 H 0.473955 -2.435785 2.022378 C 2.107986 -2.567339 0.634593 H 2.307429 -2.798490 -0.422211 H 2.701229 -3.295724 1.207671 C 2.618600 -1.186950 1.025846 H 2.279456 -0.946841 2.038712 H 3.720933 -1.183606 1.033954 C 2.971280 -0.133786 -1.133858 H 4.044771 -0.084928 -0.892973 H 2.712247 0.695204 -1.795933 H 2.759204 -1.071051 -1.656369 C -0.154030 2.988809 -1.201390 H 0.102808 4.042451 -1.008248 H -1.228871 2.924748 -1.372673 H 0.366257 2.645543 -2.098785 C -2.873719 0.715749 -1.225695 H -3.960107 0.697567 -1.046290 H -2.639537 0.114989 -2.107319 H -2.569008 1.745401 -1.412126 C -0.443621 -2.935274 -1.159358 H -0.688024 -3.983608 -0.926770 H 0.514377 -2.894087 -1.685976 H -1.212564 -2.522221 -1.816439 Br 0.063783 -0.056833 -2.423352 H -0.634489 0.138155 2.283747 FeIVOH_Cl_u2_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2569.998982 Fe -0.025692 0.000173 0.051887 O 0.002848 0.003196 -1.718472 N -1.443517 1.613686 -0.113528 N 1.475613 1.567342 0.006055 N 1.475779 -1.567443 0.004600 N -1.443259 -1.613107 -0.112940 C -0.631163 2.644878 -0.830960 H -1.184011 3.598015 -0.846577 H -0.500864 2.319542 -1.867126 C 0.702034 2.844248 -0.157263 H 0.564865 3.275592 0.840630 H 1.304456 3.562757 -0.734002 C 2.339577 1.312833 -1.195838 H 3.061105 2.145054 -1.248020 H 1.700607 1.366281 -2.081480 C 3.121488 -0.000270 -1.180504 H 3.722450 0.000558 -2.103304 H 3.860998 -0.001836 -0.367134 C 2.337867 -1.312335 -1.198467 H 1.697463 -1.362463 -2.083219 H 3.057259 -2.145874 -1.253889 C 0.702274 -2.844325 -0.156920 H 1.304514 -3.563560 -0.732779 H 0.565516 -3.275321 0.841185 C -0.632142 -2.646444 -0.828714 H -1.184356 -3.599827 -0.839551 H -0.504851 -2.325778 -1.866792 C -2.635220 -1.274759 -0.951826 H -3.323065 -2.133564 -0.895413 H -2.312864 -1.220266 -2.000601 C -3.369247 0.000035 -0.566991 H -3.654541 -0.000201 0.494836 H -4.318060 -0.000507 -1.124011 C -2.636194 1.275757 -0.951409 H -2.314861 1.222516 -2.000148 H -3.324715 2.133653 -0.891308 C -1.925238 2.149512 1.191240 H -2.569093 3.021296 0.998956 H -1.087802 2.448680 1.824012 H -2.496708 1.383750 1.722949 C 2.337047 1.752338 1.206685 H 2.981831 2.629858 1.042694 H 2.975949 0.886421 1.377770 H 1.717524 1.914307 2.092228 C 2.339282 -1.752051 1.203553 H 2.986008 -2.628026 1.037896 H 1.721498 -1.915674 2.089983 H 2.975564 -0.884244 1.373797 C -1.927769 -2.146302 1.192884 H -2.580341 -3.011503 1.000171 H -2.490226 -1.375431 1.727820 H -1.091725 -2.454179 1.823540 Cl -0.058835 -0.001917 2.244668 H -0.802000 -0.029533 -2.255886 FeIVOH_CN_u2_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.650212 Fe 0.040011 0.000000 0.010882 O 0.013519 0.000934 -1.753060 N 1.441013 -1.659641 -0.090924 N -1.499261 -1.609651 0.025773 N -1.472700 1.628722 0.027129 N 1.466258 1.642853 -0.086147 C 0.624927 -2.675875 -0.828664 H 1.171943 -3.632549 -0.848191 H 0.511986 -2.333522 -1.861312 C -0.726143 -2.882981 -0.180213 H -0.609534 -3.357693 0.800357 H -1.322925 -3.573223 -0.795734 C -2.388236 -1.304109 -1.143036 H -3.127710 -2.120826 -1.198638 H -1.770342 -1.345469 -2.045265 C -3.150792 0.022882 -1.077574 H -3.798914 0.028326 -1.967901 H -3.849235 0.027647 -0.228766 C -2.368779 1.338554 -1.140655 H -1.751979 1.372952 -2.043970 H -3.095282 2.166848 -1.192968 C -0.685382 2.892942 -0.180804 H -1.273670 3.587288 -0.799728 H -0.564053 3.369772 0.798166 C 0.664542 2.668622 -0.826413 H 1.222308 3.619010 -0.845524 H 0.550297 2.327751 -1.859566 C 2.674281 1.271609 -0.885018 H 3.384690 2.110354 -0.801298 H 2.380746 1.223215 -1.941611 C 3.367764 -0.023569 -0.477070 H 3.612428 -0.030514 0.594791 H 4.339256 -0.029981 -0.993467 C 2.649670 -1.302158 -0.895031 H 2.350876 -1.239166 -1.949706 H 3.345105 -2.154036 -0.821962 C 1.868196 -2.179475 1.237811 H 2.495543 -3.071444 1.086449 H 1.002364 -2.442661 1.848564 H 2.441809 -1.416345 1.770840 C -2.304496 -1.774611 1.263830 H -2.982224 -2.633346 1.133787 H -2.907578 -0.888728 1.465235 H -1.647198 -1.953501 2.119024 C -2.271206 1.799377 1.268742 H -2.948125 2.659050 1.141160 H -1.608818 1.978638 2.119975 H -2.872366 0.913619 1.475150 C 1.893973 2.154254 1.245860 H 2.525034 3.044459 1.100423 H 2.465465 1.385935 1.774390 H 1.028632 2.417762 1.857200 C 0.063638 -0.004955 1.973164 N 0.053756 -0.008400 3.137756 H 0.757815 0.022668 -2.373051 FeIVOH_NC_u2_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2202.645066 Fe 0.040032 0.000277 0.046916 O 0.001130 -0.000509 -1.708609 N 1.443503 -1.658554 -0.090525 N -1.498215 -1.614862 0.026487 N -1.475361 1.630632 0.028313 N 1.464366 1.645101 -0.087076 C 0.628768 -2.672940 -0.830902 H 1.177049 -3.628887 -0.853179 H 0.515948 -2.328829 -1.863042 C -0.722603 -2.884844 -0.184564 H -0.606197 -3.364295 0.793658 H -1.316890 -3.573450 -0.804405 C -2.387658 -1.306480 -1.138803 H -3.126617 -2.123664 -1.196568 H -1.771489 -1.346089 -2.042405 C -3.151676 0.019405 -1.069721 H -3.803493 0.024269 -1.957300 H -3.846522 0.023250 -0.217948 C -2.371330 1.335884 -1.136032 H -1.756540 1.370289 -2.040822 H -3.099353 2.162873 -1.190077 C -0.688730 2.893620 -0.184341 H -1.276490 3.585185 -0.806983 H -0.568350 3.374798 0.792567 C 0.661807 2.668404 -0.828424 H 1.218716 3.619304 -0.849312 H 0.548254 2.327152 -1.861745 C 2.672461 1.274049 -0.884572 H 3.381558 2.114292 -0.804500 H 2.379336 1.224158 -1.941938 C 3.369089 -0.019323 -0.475185 H 3.613380 -0.024552 0.596761 H 4.340408 -0.024607 -0.991779 C 2.652694 -1.299595 -0.891779 H 2.356595 -1.238744 -1.947717 H 3.349422 -2.150411 -0.818345 C 1.863151 -2.172823 1.240688 H 2.496080 -3.061794 1.094832 H 0.993737 -2.438180 1.844595 H 2.427333 -1.405165 1.777004 C -2.294538 -1.777757 1.268181 H -2.976433 -2.633930 1.141774 H -2.892696 -0.889932 1.475557 H -1.631388 -1.960935 2.117384 C -2.265570 1.797393 1.273461 H -2.946559 2.654690 1.150454 H -1.597705 1.979331 2.119271 H -2.861952 0.909423 1.484193 C 1.885135 2.149111 1.248192 H 2.529335 3.030884 1.109320 H 2.438393 1.370931 1.782160 H 1.016529 2.422401 1.849933 N 0.059918 -0.004372 1.932644 C 0.066486 -0.007061 3.113969 H 0.782335 0.029232 -2.282255 FeIVOH_NCS_u2_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2600.783703 Fe 0.013880 -0.304558 0.006179 O 0.230959 -2.060734 0.045365 N -1.360942 -0.622893 -1.582646 N 1.498296 -0.213099 -1.553920 N 1.478395 -0.140319 1.574437 N -1.377054 -0.547896 1.595349 C -0.503677 -1.291623 -2.609601 H -1.061738 -1.372122 -3.556425 H -0.285383 -2.305527 -2.262196 C 0.768683 -0.515883 -2.832810 H 0.550424 0.437702 -3.326139 H 1.431670 -1.074887 -3.510078 C 2.519100 -1.276139 -1.268501 H 3.242782 -1.256878 -2.100203 H 2.003472 -2.240639 -1.291540 C 3.286180 -1.114896 0.042838 H 4.014228 -1.940860 0.066840 H 3.900448 -0.203060 0.025575 C 2.503909 -1.213701 1.350986 H 1.988714 -2.176696 1.414276 H 3.216996 -1.153662 2.189560 C 0.739802 -0.385457 2.860572 H 1.396944 -0.914389 3.566747 H 0.518906 0.589243 3.309370 C -0.531785 -1.169134 2.661521 H -1.098825 -1.204451 3.605823 H -0.312569 -2.199266 2.365414 C -2.509373 -1.478292 1.294972 H -3.196999 -1.441385 2.155251 H -2.110797 -2.501919 1.271584 C -3.269570 -1.194498 0.010310 H -3.655604 -0.165511 -0.018423 H -4.161898 -1.838205 0.021161 C -2.491916 -1.543120 -1.248027 H -2.088635 -2.561847 -1.165677 H -3.168061 -1.553588 -2.117886 C -1.926306 0.646919 -2.118784 H -2.554630 0.419625 -2.993377 H -1.132065 1.333370 -2.417831 H -2.535138 1.138758 -1.354873 C 2.180232 1.092778 -1.764833 H 2.849272 1.007439 -2.635304 H 2.782082 1.376526 -0.902250 H 1.444707 1.878146 -1.956444 C 2.151000 1.178296 1.724202 H 2.832667 1.135160 2.588008 H 1.409394 1.963256 1.893698 H 2.734128 1.433369 0.840550 C -1.940896 0.749287 2.062775 H -2.583959 0.568736 2.937343 H -2.533730 1.208185 1.266697 H -1.145180 1.442768 2.341245 N -0.192037 1.507202 -0.039241 C -0.339016 2.695075 -0.061498 S -0.532414 4.267484 -0.090782 H -0.526374 -2.661389 0.095864 FeIVOH_OH_u2_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2185.673814 Fe 0.028460 -0.004996 0.109386 O -0.007971 -0.044335 -1.675807 N 1.451111 -1.565607 0.005143 N -1.427319 -1.579456 0.092744 N -1.463013 1.547862 0.110904 N 1.404962 1.597072 -0.010683 C 0.696363 -2.624955 -0.730917 H 1.277101 -3.561667 -0.722760 H 0.591108 -2.295675 -1.768519 C -0.653240 -2.854519 -0.101965 H -0.538238 -3.327214 0.879748 H -1.240849 -3.549715 -0.719895 C -2.358020 -1.342053 -1.057340 H -3.070478 -2.183684 -1.076176 H -1.760333 -1.380696 -1.973087 C -3.152246 -0.037626 -0.996358 H -3.799337 -0.038771 -1.887608 H -3.851610 -0.044632 -0.147541 C -2.381170 1.280207 -1.049316 H -1.773748 1.326057 -1.958069 H -3.108175 2.108438 -1.079811 C -0.728070 2.844153 -0.100895 H -1.336752 3.515752 -0.724070 H -0.621795 3.334016 0.873446 C 0.626413 2.647068 -0.733325 H 1.184478 3.597391 -0.720002 H 0.526270 2.342028 -1.779330 C 2.646483 1.308582 -0.791175 H 3.307836 2.184386 -0.689084 H 2.377560 1.254945 -1.855714 C 3.388912 0.044981 -0.391117 H 3.656960 0.048605 0.675093 H 4.347026 0.055255 -0.932257 C 2.669712 -1.232269 -0.792000 H 2.371292 -1.171620 -1.846296 H 3.355630 -2.090816 -0.706958 C 1.858978 -2.036041 1.354828 H 2.513609 -2.914357 1.245336 H 0.985560 -2.294470 1.955514 H 2.393655 -1.239881 1.879431 C -2.197401 -1.751660 1.352182 H -2.788572 -2.678370 1.286242 H -2.892813 -0.927891 1.512576 H -1.508804 -1.809974 2.200310 C -2.258199 1.716468 1.354131 H -2.958807 2.556846 1.229232 H -1.602144 1.957316 2.199243 H -2.836683 0.824006 1.589363 C 1.791030 2.063876 1.348464 H 2.445431 2.944319 1.256593 H 2.313459 1.265437 1.881030 H 0.909371 2.331322 1.933092 O 0.100584 -0.067186 1.873601 H -0.514061 0.442378 2.420341 H 0.708542 0.286632 -2.233735 FeIVOH_NH2_u2_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2165.796924 Fe 0.041167 0.006700 0.155061 O 0.090862 -0.094533 -1.647383 N 1.432551 -1.672801 -0.006891 N -1.509433 -1.595033 0.098681 N -1.449850 1.632697 0.095244 N 1.479275 1.630179 -0.005108 C 0.606819 -2.671342 -0.751865 H 1.141763 -3.635024 -0.790203 H 0.493926 -2.300273 -1.773914 C -0.746032 -2.871979 -0.105139 H -0.628257 -3.345459 0.876645 H -1.346661 -3.563376 -0.716973 C -2.382142 -1.286124 -1.078615 H -3.125239 -2.098409 -1.156461 H -1.746055 -1.317500 -1.968263 C -3.138784 0.045188 -1.018058 H -3.785288 0.057161 -1.909823 H -3.840784 0.053461 -0.171528 C -2.355775 1.362070 -1.067226 H -1.758409 1.414708 -1.983232 H -3.083886 2.189765 -1.114906 C -0.664196 2.899570 -0.094385 H -1.244110 3.608911 -0.705103 H -0.544461 3.362072 0.891789 C 0.696528 2.682008 -0.721148 H 1.256234 3.632075 -0.714265 H 0.608071 2.388481 -1.773024 C 2.664446 1.245683 -0.832862 H 3.379183 2.084149 -0.788220 H 2.328683 1.157602 -1.872611 C 3.360891 -0.048924 -0.426103 H 3.625569 -0.051715 0.641955 H 4.324981 -0.061485 -0.957130 C 2.625035 -1.321559 -0.833639 H 2.280427 -1.220160 -1.868826 H 3.316589 -2.179865 -0.791893 C 1.866411 -2.210516 1.303860 H 2.444682 -3.136336 1.153672 H 1.002547 -2.420168 1.940614 H 2.503957 -1.481637 1.816209 C -2.334173 -1.774514 1.316838 H -3.017804 -2.627653 1.177567 H -2.939407 -0.889595 1.523850 H -1.689947 -1.978362 2.178961 C -2.257020 1.811247 1.328400 H -2.927315 2.677159 1.207835 H -1.595550 1.988659 2.182366 H -2.871219 0.932253 1.531230 C 1.938174 2.135129 1.313582 H 2.556986 3.035138 1.170831 H 2.543736 1.373738 1.816257 H 1.084247 2.378682 1.951778 N 0.050783 -0.006649 1.987797 H 0.882812 0.023842 2.578763 H -0.776293 -0.051536 2.584296 H 0.044674 0.688382 -2.210662 FeIVOH_N3_u2_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2273.973553 Fe 0.028486 0.002222 -0.083045 O 0.270715 0.014442 -1.840878 N -1.336448 1.605611 -0.389366 N 1.520144 1.553121 0.060966 N 1.496286 -1.570101 0.036816 N -1.357457 -1.578586 -0.411269 C -0.462218 2.646350 -1.013740 H -1.015003 3.597392 -1.080136 H -0.225061 2.324795 -2.031708 C 0.795414 2.841575 -0.206616 H 0.559795 3.299228 0.760864 H 1.467267 3.540067 -0.727820 C 2.551802 1.303018 -0.998629 H 3.276875 2.132071 -0.942991 H 2.046258 1.360005 -1.967180 C 3.315985 -0.014307 -0.876105 H 4.047025 -0.013563 -1.699850 H 3.927620 -0.025907 0.037618 C 2.532903 -1.318426 -1.017917 H 2.027396 -1.354092 -1.987539 H 3.245202 -2.158977 -0.974088 C 0.758125 -2.846148 -0.252108 H 1.421372 -3.541803 -0.787669 H 0.519149 -3.319253 0.707057 C -0.498704 -2.621992 -1.053061 H -1.063846 -3.564715 -1.132005 H -0.259911 -2.289227 -2.067192 C -2.473464 -1.245719 -1.350669 H -3.163037 -2.105235 -1.353657 H -2.057409 -1.189910 -2.365823 C -3.235906 0.031091 -1.036696 H -3.634535 0.027998 -0.011797 H -4.120938 0.041132 -1.690452 C -2.454521 1.300426 -1.335339 H -2.038100 1.250886 -2.350590 H -3.131422 2.169712 -1.328021 C -1.920776 2.114908 0.881576 H -2.527164 3.008717 0.670000 H -1.136406 2.380700 1.593330 H -2.564838 1.353786 1.332076 C 2.180612 1.714052 1.383974 H 2.818931 2.611023 1.356345 H 2.810071 0.858371 1.624990 H 1.426151 1.826249 2.167403 C 2.149500 -1.753861 1.360035 H 2.799257 -2.642073 1.318207 H 1.391112 -1.894125 2.135013 H 2.762437 -0.893881 1.625338 C -1.945561 -2.097170 0.854090 H -2.562958 -2.980998 0.633135 H -2.580290 -1.334694 1.316026 H -1.163026 -2.381784 1.560636 N -0.171279 -0.004117 1.727218 N -0.769922 -0.032613 2.765544 N -1.308097 -0.058117 3.776564 H -0.480060 0.005639 -2.451406 FeIVOH_OOCCF3_u2_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2635.704633 Fe 0.674820 0.124294 0.070040 O 2.325191 0.534220 0.490969 N 0.094544 1.492973 1.618161 N 0.708606 -1.348615 1.647621 N 1.470847 -1.264074 -1.375213 N 0.842093 1.572715 -1.471257 C 0.706526 0.865273 2.829072 H 0.338297 1.379946 3.731184 H 1.789647 1.012713 2.782489 C 0.362245 -0.599475 2.904208 H -0.710541 -0.730975 3.083554 H 0.884004 -1.060680 3.756294 C 2.102544 -1.899058 1.728377 H 2.109845 -2.619645 2.562924 H 2.767783 -1.072259 1.994263 C 2.611227 -2.612001 0.475426 H 3.625291 -2.961754 0.724017 H 2.036891 -3.531624 0.294021 C 2.754421 -1.804988 -0.815314 H 3.441030 -0.965936 -0.673215 H 3.182020 -2.462242 -1.590081 C 1.718930 -0.443374 -2.608800 H 2.584856 -0.853327 -3.150033 H 0.849249 -0.565099 -3.264118 C 1.950177 1.015133 -2.308918 H 2.013697 1.581933 -3.251462 H 2.890633 1.161189 -1.768973 C 1.240817 2.938869 -1.008413 H 1.202939 3.598054 -1.890499 H 2.296651 2.902774 -0.706557 C 0.400392 3.526824 0.113083 H -0.668206 3.550301 -0.143940 H 0.698219 4.581413 0.210962 C 0.642870 2.874942 1.464699 H 1.720181 2.842714 1.678412 H 0.196609 3.488837 2.263353 C -1.383516 1.573774 1.755446 H -1.626501 2.225639 2.608234 H -1.810843 0.585609 1.922262 H -1.824680 1.988660 0.846540 C -0.279713 -2.454228 1.535610 H -0.256361 -3.042452 2.466172 H -0.041466 -3.124156 0.710739 H -1.281410 -2.044530 1.392094 C 0.598130 -2.394903 -1.795602 H 1.122826 -2.965394 -2.578297 H -0.342253 -2.013198 -2.195863 H 0.393073 -3.071913 -0.968487 C -0.418381 1.679356 -2.255011 H -0.274132 2.403805 -3.070516 H -1.230237 2.026807 -1.609420 H -0.696630 0.712905 -2.676607 O -1.099474 -0.291897 -0.261271 C -2.131216 -0.620338 -0.984245 O -2.158797 -0.948886 -2.145504 C -3.465614 -0.499114 -0.190726 F -3.352173 -1.009961 1.048407 F -3.791198 0.799013 -0.070342 F -4.450950 -1.127117 -0.815759 H 2.616059 1.454196 0.586670 FeIVOH_thiolate_u2_PARALLEL.log 56 Sum of electronic and thermal Free Energies= -2546.665102 N -1.426511 1.733509 0.145825 N 1.527594 1.651698 -0.031526 N 1.318974 -1.525481 -0.331964 N -1.614027 -1.549428 -0.285520 C -0.652435 2.817575 -0.538395 C 0.758071 2.940382 -0.009462 C 2.300682 1.464653 -1.295914 C 2.995242 0.105936 -1.449219 C 2.169099 -1.184675 -1.522877 C 0.518946 -2.773852 -0.605124 C -0.859523 -2.488324 -1.165855 C -2.804030 -1.010851 -1.004339 C -3.438861 0.217397 -0.359393 C -2.693076 1.518546 -0.626462 C -1.749265 2.110527 1.545983 C -2.057754 -2.226999 0.956902 O -0.333484 0.196184 -1.825013 Fe -0.085346 0.051261 -0.041675 H -1.174312 3.779219 -0.402867 H -0.654827 2.595413 -1.609560 H 0.737227 3.288138 1.029748 H 1.301207 3.705799 -0.586067 H 3.078022 2.246916 -1.330925 H 1.640298 1.676061 -2.145391 H 3.538571 0.154484 -2.405890 H 3.786037 0.008333 -0.692564 H 1.500909 -1.170222 -2.390233 H 2.873986 -2.021167 -1.662098 H 0.437509 -3.334431 0.331855 H -1.418241 -3.433777 -1.264357 H -0.787453 -2.026670 -2.154587 H -3.543340 -1.827013 -1.063942 H -2.490310 -0.767356 -2.024802 H -3.629473 0.067251 0.713596 H -4.433887 0.334932 -0.815049 H -2.430609 1.564046 -1.689067 H -3.349758 2.376075 -0.405658 H -2.341357 3.039175 1.552025 H -0.834567 2.267511 2.126183 H -2.329262 1.311560 2.020338 H -2.782034 -3.015744 0.697266 H -2.529222 -1.509670 1.634556 H -1.214954 -2.684262 1.478402 H 0.195996 0.743465 -2.419452 C 2.165509 -1.747197 0.880370 C 1.345823 -1.707349 2.157036 C 2.472266 1.706332 1.115271 S 0.165510 -0.298659 2.141689 H 3.109673 2.599326 1.011160 H 3.120222 0.829131 1.143825 H 1.916068 1.758447 2.055862 H 1.077519 -3.413886 -1.303825 H 2.930190 -0.970144 0.910449 H 2.693504 -2.710159 0.778276 H 0.773198 -2.631465 2.323655 H 2.005797 -1.577716 3.026910 FeIVOH_carboxylate-tethered_u2_PARALLEL.log 55 Sum of electronic and thermal Free Energies= -2297.746503 N -1.561183 1.509778 0.286405 N 1.271935 1.723212 -0.027080 N 1.386058 -1.350541 -0.504985 N -1.441207 -1.568280 -0.283792 C -0.997677 2.733406 -0.366629 C 0.427825 2.968422 0.058016 C 2.073948 1.699142 -1.294164 C 2.936647 0.452566 -1.486592 C 2.233841 -0.892430 -1.655958 C 0.701265 -2.651508 -0.848020 C -0.735966 -2.449802 -1.262193 C -2.784459 -1.214106 -0.834049 C -3.509267 -0.107741 -0.087462 C -2.908576 1.266643 -0.320918 C -1.698518 1.686138 1.758506 C -1.627329 -2.258780 1.023911 O -0.318107 0.377506 -1.862018 Fe -0.118081 0.070065 -0.139147 H -1.616035 3.605734 -0.100517 H -1.063738 2.589110 -1.448810 H 0.460206 3.323821 1.093603 H 0.874222 3.759107 -0.562300 H 2.734305 2.581481 -1.275799 H 1.373481 1.815388 -2.127280 H 3.495682 0.610932 -2.421923 H 3.714213 0.393341 -0.710931 H 1.573878 -0.866496 -2.530616 H 2.996844 -1.670598 -1.822240 H 0.757891 -3.308087 0.026376 H -1.249086 -3.423391 -1.322364 H -0.796511 -1.979492 -2.248528 H -3.388339 -2.135314 -0.830548 H -2.658395 -0.936254 -1.889080 H -3.615785 -0.336686 0.982221 H -4.536345 -0.073973 -0.480847 H -2.820574 1.450288 -1.399701 H -3.581760 2.043780 0.074742 H -2.350724 2.549164 1.960312 H -0.723444 1.842367 2.223635 H -2.136270 0.785957 2.199287 H -2.356187 -3.072901 0.896666 H -1.987723 -1.554145 1.777427 H -0.689172 -2.683915 1.384140 O 1.535249 -1.385667 3.089333 C 2.144659 -1.522078 0.759596 C 1.290814 -1.093331 1.949353 C 2.179779 1.762292 1.152309 O 0.259670 -0.319671 1.600752 H 2.738660 2.710735 1.137063 H 2.907472 0.952516 1.130623 H 1.600294 1.698744 2.077972 H 1.255838 -3.154223 -1.652342 H 3.051306 -0.908342 0.756424 H 2.482876 -2.558281 0.890075 H -1.142629 0.278397 -2.361531 FeIVOH_carboxylate-untethered_u2_PARALLEL.log 60 Sum of electronic and thermal Free Energies= -2338.192609 Fe -0.003086 0.053742 -0.235098 O 0.112849 0.365181 -1.970563 N -1.517278 1.572498 -0.217992 N 1.379204 1.683622 0.067012 N 1.589612 -1.368735 -0.471340 N -1.299384 -1.542178 -0.749591 C -0.755466 2.773301 -0.677506 H -1.375973 3.674168 -0.542803 H -0.557844 2.662914 -1.747916 C 0.529954 2.922359 0.094244 H 0.317720 3.155885 1.143787 H 1.108420 3.768585 -0.306843 C 2.324403 1.711787 -1.097164 H 2.995812 2.572934 -0.942454 H 1.732314 1.904088 -1.996490 C 3.183912 0.460169 -1.282639 H 3.816805 0.660888 -2.161170 H 3.892431 0.352448 -0.448903 C 2.486544 -0.871373 -1.566817 H 1.894677 -0.808254 -2.483737 H 3.259858 -1.643005 -1.715252 C 0.909720 -2.648349 -0.864467 H 1.580746 -3.233726 -1.511297 H 0.759117 -3.232540 0.050278 C -0.405896 -2.423549 -1.563607 H -0.905708 -3.390399 -1.735090 H -0.255964 -1.947426 -2.537309 C -2.474260 -1.158770 -1.592189 H -3.092404 -2.063523 -1.709204 H -2.108296 -0.913463 -2.598631 C -3.324522 -0.017616 -1.058497 H -3.688948 -0.219742 -0.041236 H -4.226958 0.025061 -1.686585 C -2.655013 1.343392 -1.159656 H -2.289530 1.504591 -2.183165 H -3.393795 2.140005 -0.975595 C -2.060778 1.780433 1.149086 H -2.762875 2.627967 1.133233 H -1.256778 1.985652 1.855493 H -2.586430 0.880973 1.480719 C 2.137776 1.673907 1.344665 H 2.661829 2.635940 1.455156 H 2.884825 0.881852 1.363290 H 1.449449 1.535759 2.180956 C 2.404825 -1.687890 0.732909 H 3.114104 -2.488771 0.469822 H 1.753660 -2.025261 1.541387 H 2.980989 -0.826625 1.065462 C -1.789271 -2.253215 0.461862 H -2.404873 -3.111239 0.151546 H -2.398201 -1.575873 1.067690 H -0.954611 -2.598877 1.072644 O -0.136649 -0.150574 1.559762 C -0.142627 -0.771475 2.742185 O 0.152295 -1.940787 2.878627 C -0.570685 0.113961 3.886628 H -0.025780 1.068775 3.876247 H -1.642819 0.342415 3.785075 H -0.401332 -0.407275 4.836250 H -0.678118 0.418352 -2.526261 7. (L)(TMC)FeII complexes, quintet FeII_Br_u4_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -4608.306718 Fe 0.026305 0.000050 0.100758 N 1.503347 -1.641088 -0.483319 N -1.476250 -1.612711 -0.466106 N -1.475604 1.613574 -0.465201 N 1.503754 1.641072 -0.482350 C 0.683717 -2.667073 -1.170647 H 1.214387 -3.637154 -1.198530 H 0.558517 -2.347670 -2.214166 C -0.672989 -2.859432 -0.519315 H -0.546077 -3.211745 0.513006 H -1.224804 -3.652942 -1.057018 C -2.038585 -1.303106 -1.808037 H -2.688504 -2.142342 -2.123008 H -1.199510 -1.264760 -2.518700 C -2.828585 0.001072 -1.926799 H -3.259564 0.001456 -2.940852 H -3.697781 0.001043 -1.253028 C -2.038113 1.304898 -1.807280 H -1.199090 1.266741 -2.518014 H -2.687786 2.144529 -2.121701 C -0.672164 2.860194 -0.517745 H -1.223805 3.654050 -1.055108 H -0.545289 3.212002 0.514748 C 0.684568 2.667854 -1.169035 H 1.215586 3.637767 -1.196172 H 0.559401 2.349212 -2.212791 C 2.641658 1.277533 -1.364583 H 3.348253 2.128756 -1.396366 H 2.242514 1.160503 -2.383146 C 3.385291 -0.000070 -0.991412 H 3.685791 -0.000554 0.067345 H 4.328524 -0.000039 -1.560302 C 2.641076 -1.277050 -1.365582 H 2.241628 -1.158874 -2.383896 H 3.347367 -2.128483 -1.398451 C 2.017039 -2.162398 0.801600 H 2.662753 -3.044661 0.637150 H 1.187690 -2.435372 1.462900 H 2.591827 -1.384865 1.317776 C -2.552315 -1.819807 0.523337 H -3.176929 -2.689270 0.247700 H -3.197751 -0.940401 0.591299 H -2.106911 -1.982770 1.512052 C -2.551486 1.820115 0.524543 H -3.176289 2.689604 0.249428 H -2.105882 1.982705 1.513233 H -3.196719 0.940550 0.592309 C 2.017258 2.161075 0.803203 H 2.662976 3.043518 0.639755 H 2.592020 1.383030 1.318641 H 1.187829 2.433347 1.464690 Br -0.164665 -0.001056 2.556424 FeII_Cl_u4_PARALLEL.log 52 Sum of electronic and thermal Free Energies= -2494.503706 Fe 0.016719 -0.000108 0.341235 N 1.482752 -1.636465 -0.260508 N -1.493248 -1.615622 -0.168974 N -1.497479 1.612267 -0.169786 N 1.479288 1.638926 -0.261442 C 0.650744 -2.664684 -0.928387 H 1.183047 -3.633625 -0.969452 H 0.500120 -2.343842 -1.968316 C -0.690564 -2.861097 -0.246070 H -0.537964 -3.217176 0.781491 H -1.254029 -3.653825 -0.772770 C -2.105464 -1.309091 -1.488936 H -2.768347 -2.147585 -1.778316 H -1.292393 -1.273174 -2.229515 C -2.898641 -0.003713 -1.581209 H -3.365408 -0.004611 -2.579315 H -3.743817 -0.004616 -0.877532 C -2.108689 1.303668 -1.489690 H -1.295425 1.269155 -2.230115 H -2.773473 2.140433 -1.779730 C -0.696692 2.858953 -0.247354 H -1.261542 3.650667 -0.774122 H -0.544526 3.215505 0.780122 C 0.644854 2.664844 -0.929853 H 1.175049 3.634907 -0.971706 H 0.494662 2.343045 -1.969547 C 2.602590 1.280571 -1.163470 H 3.307818 2.132698 -1.205104 H 2.185790 1.165708 -2.175277 C 3.354964 0.002977 -0.806749 H 3.678775 0.003932 0.245071 H 4.285617 0.003872 -1.395996 C 2.605962 -1.276942 -1.162144 H 2.189788 -1.164606 -2.174490 H 3.313216 -2.127480 -1.201886 C 2.011895 -2.142391 1.024384 H 2.633363 -3.043206 0.866998 H 1.190650 -2.376593 1.710241 H 2.616713 -1.367447 1.509162 C -2.522147 -1.811403 0.870939 H -3.140436 -2.701177 0.651806 H -3.182674 -0.943249 0.937102 H -2.029354 -1.928388 1.843649 C -2.527163 1.807668 0.869468 H -3.144765 2.697970 0.650547 H -2.035119 1.923498 1.842704 H -3.188515 0.939992 0.934106 C 2.008244 2.147428 1.022451 H 2.628208 3.049012 0.863550 H 2.614506 1.374108 1.508016 H 1.186923 2.381173 1.708369 Cl -0.108217 0.001957 2.641931 FeII_CN_u4_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2127.148032 Fe 0.025525 0.000132 0.306498 N 1.500540 -1.634833 -0.203617 N -1.508517 -1.597606 -0.127528 N -1.512778 1.594285 -0.127880 N 1.496255 1.637628 -0.204218 C 0.649178 -2.648759 -0.872783 H 1.170828 -3.622532 -0.921648 H 0.497966 -2.319350 -1.909663 C -0.691473 -2.838620 -0.186990 H -0.539506 -3.180035 0.845303 H -1.251512 -3.639339 -0.703994 C -2.121418 -1.309120 -1.453811 H -2.784518 -2.150852 -1.730721 H -1.308386 -1.283459 -2.194540 C -2.914232 -0.003582 -1.556945 H -3.370119 -0.004331 -2.559860 H -3.766688 -0.004683 -0.862017 C -2.124950 1.304103 -1.454105 H -1.311898 1.280408 -2.194863 H -2.790275 2.144041 -1.731138 C -0.698308 2.836927 -0.187533 H -1.259977 3.636500 -0.704570 H -0.547035 3.178748 0.844733 C 0.642721 2.649828 -0.873353 H 1.162394 3.624650 -0.922211 H 0.492186 2.320152 -1.910244 C 2.615873 1.281469 -1.115615 H 3.317968 2.135115 -1.158500 H 2.192147 1.167990 -2.124459 C 3.372616 0.003685 -0.766071 H 3.710031 0.004470 0.281544 H 4.295516 0.004857 -1.367082 C 2.619518 -1.276448 -1.114857 H 2.195944 -1.164860 -2.123974 H 3.323970 -2.128206 -1.156892 C 2.034940 -2.150557 1.074464 H 2.675951 -3.035098 0.906053 H 1.216820 -2.417636 1.752275 H 2.623069 -1.371120 1.573631 C -2.538484 -1.796458 0.912044 H -3.142318 -2.696987 0.699209 H -3.213426 -0.938917 0.966427 H -2.050894 -1.902199 1.889097 C -2.543256 1.791370 0.911519 H -3.148312 2.691127 0.698881 H -2.056042 1.897419 1.888737 H -3.217104 0.932920 0.965392 C 2.029880 2.154630 1.073725 H 2.669345 3.040202 0.904957 H 2.619356 1.376348 1.573080 H 1.211363 2.420512 1.751506 C -0.098144 0.000865 2.379286 N -0.216537 0.001200 3.542207 FeII_NC_u4_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2127.145463 Fe 0.025438 -0.000003 0.273605 N 1.502669 -1.626651 -0.201237 N -1.498808 -1.606053 -0.108016 N -1.515476 1.593434 -0.108092 N 1.484954 1.638130 -0.202837 C 0.656668 -2.631052 -0.890715 H 1.184835 -3.599937 -0.963070 H 0.499519 -2.277417 -1.919041 C -0.680105 -2.844561 -0.203763 H -0.521510 -3.214150 0.817492 H -1.241045 -3.632003 -0.739085 C -2.157277 -1.316713 -1.412391 H -2.827620 -2.159625 -1.666724 H -1.369787 -1.289946 -2.180486 C -2.957344 -0.013738 -1.486714 H -3.449596 -0.016371 -2.472263 H -3.783683 -0.018470 -0.760950 C -2.171633 1.297904 -1.412060 H -1.384604 1.279923 -2.180840 H -2.851337 2.133556 -1.665666 C -0.707527 2.838641 -0.204423 H -1.275024 3.621450 -0.739720 H -0.551627 3.209808 0.816677 C 0.630728 2.636216 -0.891843 H 1.151366 3.609166 -0.963709 H 0.476392 2.281777 -1.920313 C 2.626427 1.291039 -1.091086 H 3.324934 2.148157 -1.114940 H 2.225962 1.179441 -2.109624 C 3.381200 0.015331 -0.728199 H 3.698078 0.017729 0.325845 H 4.315623 0.020278 -1.311178 C 2.640726 -1.269120 -1.089384 H 2.239856 -1.163441 -2.108382 H 3.348584 -2.118634 -1.111618 C 2.009805 -2.146925 1.086193 H 2.623096 -3.053108 0.931019 H 1.178968 -2.376557 1.761728 H 2.619371 -1.381175 1.580229 C -2.491769 -1.809708 0.966362 H -3.100764 -2.710840 0.772228 H -3.165495 -0.952932 1.045152 H -1.968866 -1.913772 1.924641 C -2.509865 1.788791 0.966373 H -3.125751 2.685471 0.773152 H -1.987791 1.895857 1.924792 H -3.177390 0.927031 1.044358 C 1.987660 2.162523 1.084963 H 2.594614 3.072826 0.929446 H 2.602218 1.401400 1.579868 H 1.154782 2.386668 1.759732 N -0.075988 0.001911 2.305300 C -0.157552 0.001791 3.478637 FeII_NCS_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2525.279433 Fe -0.092119 0.006915 0.000427 N -1.465196 0.743953 -1.633996 N 0.510952 -1.471492 -1.616753 N 0.523241 -1.437652 1.638169 N -1.453647 0.775407 1.628937 C -1.476287 -0.346323 -2.638033 H -1.877703 0.014737 -3.603668 H -2.168466 -1.119252 -2.276131 C -0.099418 -0.945046 -2.862758 H 0.578029 -0.181725 -3.267673 H -0.167886 -1.739273 -3.628801 C -0.068203 -2.800169 -1.280196 H 0.148866 -3.502140 -2.108484 H -1.161536 -2.682019 -1.238988 C 0.401615 -3.433577 0.031153 H -0.023552 -4.449986 0.043365 H 1.490764 -3.587041 0.027189 C -0.054982 -2.774598 1.334559 H -1.149105 -2.661231 1.304155 H 0.174197 -3.458945 2.174211 C -0.077776 -0.888824 2.879203 H -0.139353 -1.668908 3.660157 H 0.602014 -0.117584 3.264610 C -1.456892 -0.296031 2.653322 H -1.852213 0.082720 3.614626 H -2.150403 -1.076368 2.310382 C -2.860031 1.101597 1.278883 H -3.318743 1.642853 2.128166 H -3.402278 0.149132 1.181941 C -3.052398 1.898082 -0.007807 H -2.431105 2.806529 -0.018067 H -4.092711 2.260055 -0.007443 C -2.868874 1.078635 -1.281364 H -3.412052 0.128948 -1.164165 H -3.332175 1.605566 -2.137176 C -0.778208 1.942624 -2.160408 H -1.273111 2.310120 -3.078053 H 0.271835 1.720021 -2.380077 H -0.786967 2.737696 -1.405699 C 1.969474 -1.554737 -1.822443 H 2.211709 -2.204812 -2.683096 H 2.468301 -1.957246 -0.936925 H 2.369191 -0.548960 -2.001205 C 1.983874 -1.513565 1.832711 H 2.234977 -2.146445 2.703526 H 2.382832 -0.503705 1.988629 H 2.475804 -1.931866 0.950657 C -0.765061 1.984464 2.129010 H -1.253353 2.367006 3.044013 H -0.781239 2.766351 1.360736 H 0.287153 1.767583 2.344238 N 1.523034 1.168834 -0.019351 C 2.520997 1.812642 -0.024542 S 3.881106 2.684626 -0.032677 FeII_OH_u4_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2110.145464 Fe -0.003942 -0.000005 0.483150 N -1.472600 1.631260 -0.159757 N 1.500915 1.613035 -0.031329 N 1.501677 -1.612348 -0.031454 N -1.471909 -1.631721 -0.159912 C -0.633641 2.641842 -0.838809 H -1.163416 3.611603 -0.911223 H -0.467737 2.294547 -1.868421 C 0.698846 2.854288 -0.143095 H 0.529104 3.230513 0.874578 H 1.267597 3.639592 -0.675985 C 2.171586 1.308634 -1.319544 H 2.851642 2.144400 -1.578528 H 1.392572 1.277739 -2.096408 C 2.964496 0.000727 -1.377918 H 3.477803 0.000885 -2.353012 H 3.776142 0.000730 -0.635404 C 2.171868 -1.307357 -1.319783 H 1.392605 -1.276344 -2.096394 H 2.852016 -2.142897 -1.579256 C 0.700084 -2.853913 -0.143327 H 1.269130 -3.638925 -0.676341 H 0.530573 -3.230297 0.874317 C -0.632566 -2.642044 -0.838919 H -1.161930 -3.612042 -0.911200 H -0.466908 -2.294810 -1.868592 C -2.609536 -1.282434 -1.043298 H -3.318330 -2.133340 -1.067923 H -2.210943 -1.175858 -2.063592 C -3.356198 -0.000627 -0.685496 H -3.675772 -0.000875 0.367897 H -4.290576 -0.000800 -1.269344 C -2.610256 1.281682 -1.042999 H -2.211810 1.175634 -2.063403 H -3.319464 2.132255 -1.067236 C -1.968025 2.131925 1.137706 H -2.522461 3.081637 1.016838 H -1.134592 2.271670 1.835549 H -2.636056 1.387935 1.588323 C 2.465876 1.796949 1.067684 H 3.076517 2.706794 0.917667 H 3.142569 0.941909 1.142111 H 1.911119 1.865535 2.011843 C 2.467027 -1.796182 1.067186 H 3.078749 -2.705142 0.916145 H 1.912528 -1.866556 2.011358 H 3.142630 -0.940359 1.142474 C -1.967394 -2.132550 1.137466 H -2.523232 -3.081392 1.016236 H -2.633817 -1.387704 1.589009 H -1.133819 -2.273502 1.834846 O 0.069464 -0.001736 2.370063 H -0.765225 0.004264 2.856703 FeII_NH2_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2090.258398 Fe -0.001692 -0.000485 0.529774 N -1.482686 1.633496 -0.160666 N 1.502919 1.617898 -0.054472 N 1.500736 -1.619527 -0.054285 N -1.485356 -1.631446 -0.161094 C -0.642408 2.638356 -0.845109 H -1.170081 3.609541 -0.919377 H -0.481068 2.289004 -1.874726 C 0.693601 2.853549 -0.157312 H 0.527988 3.225316 0.862609 H 1.254251 3.644094 -0.692285 C 2.146769 1.305777 -1.353003 H 2.821481 2.140232 -1.631284 H 1.353856 1.270024 -2.115287 C 2.939006 -0.002087 -1.420320 H 3.440135 -0.002411 -2.401821 H 3.759864 -0.002202 -0.687901 C 2.145865 -1.309378 -1.352556 H 1.353665 -1.273769 -2.115586 H 2.820246 -2.144560 -1.629460 C 0.689473 -2.853941 -0.156446 H 1.249198 -3.645860 -0.690371 H 0.522616 -3.224326 0.863760 C -0.645801 -2.637122 -0.845234 H -1.174611 -3.607633 -0.920187 H -0.483243 -2.287666 -1.874630 C -2.620185 -1.278171 -1.045649 H -3.329965 -2.128525 -1.074919 H -2.221516 -1.168359 -2.065661 C -3.366244 0.002549 -0.684320 H -3.679860 0.001967 0.370856 H -4.303365 0.003312 -1.263936 C -2.619403 1.283220 -1.044002 H -2.222491 1.175079 -2.064865 H -3.328313 2.134391 -1.070435 C -1.984464 2.148078 1.128704 H -2.538363 3.096834 0.993451 H -1.154220 2.288849 1.829913 H -2.655174 1.408650 1.583193 C 2.494996 1.816589 1.015659 H 3.125005 2.705109 0.821209 H 3.151578 0.947081 1.109475 H 1.961962 1.938330 1.967058 C 2.491810 -1.818691 1.016822 H 3.117920 -2.710648 0.825536 H 1.957827 -1.933743 1.968546 H 3.152448 -0.951858 1.107070 C -1.990177 -2.146597 1.126915 H -2.545599 -3.094160 0.989536 H -2.660347 -1.406446 1.581017 H -1.161425 -2.289234 1.829451 N 0.097338 -0.006644 2.457849 H -0.693046 0.017453 3.101867 H 0.948953 0.019530 3.017842 FeII_N3_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2198.466459 Fe -0.015880 0.000036 0.227298 N 1.262877 -1.639064 -0.680436 N -1.608406 -1.613944 0.065130 N -1.609687 1.612840 0.065829 N 1.261647 1.640315 -0.679870 C 0.296759 -2.639386 -1.188197 H 0.797990 -3.606134 -1.384430 H -0.078149 -2.274019 -2.154367 C -0.860110 -2.860720 -0.231347 H -0.486236 -3.259016 0.721075 H -1.536621 -3.630458 -0.646282 C -2.543241 -1.305029 -1.050055 H -3.259827 -2.142831 -1.154634 H -1.951916 -1.273774 -1.977495 C -3.331987 -0.001026 -0.932656 H -4.043737 -0.001118 -1.773767 H -3.963602 -0.001388 -0.032259 C -2.544100 1.303533 -1.049606 H -1.952576 1.272880 -1.976939 H -3.261230 2.140876 -1.154139 C -0.862232 2.860237 -0.230189 H -1.539291 3.629680 -0.644783 H -0.488602 3.258385 0.722390 C 0.294774 2.640147 -1.187174 H 0.795288 3.607350 -1.382992 H -0.079882 2.274948 -2.153503 C 2.197062 1.280203 -1.774527 H 2.883335 2.130917 -1.948426 H 1.600016 1.164531 -2.691477 C 3.000331 0.001413 -1.559239 H 3.506448 0.001532 -0.581711 H 3.811414 0.001876 -2.304482 C 2.198273 -1.278073 -1.774825 H 1.601378 -1.162871 -2.691930 H 2.885333 -2.128176 -1.948592 C 2.020552 -2.173249 0.470544 H 2.579801 -3.084429 0.188679 H 1.344345 -2.410202 1.299537 H 2.732079 -1.422394 0.834760 C -2.327689 -1.809383 1.338522 H -2.983360 -2.698199 1.292333 H -2.946243 -0.940407 1.576835 H -1.596774 -1.930257 2.148057 C -2.329319 1.807524 1.339135 H -2.985484 2.695981 1.293049 H -1.598597 1.928606 2.148814 H -2.947448 0.938149 1.577111 C 2.019184 2.174695 0.471106 H 2.578072 3.086106 0.189272 H 2.731002 1.424062 0.835223 H 1.342919 2.411255 1.300154 N 0.361781 0.000799 2.176337 N 1.369999 -0.000480 2.826550 N 2.326574 -0.001564 3.471634 FeII_OOCCF3_u4_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2560.212369 Fe 0.532169 0.008954 0.015510 N 0.963470 1.585236 1.571950 N 0.456280 -1.344929 1.824752 N 1.067805 -1.719699 -1.332614 N 1.563980 1.178719 -1.600370 C 1.325067 0.803395 2.778063 H 1.281977 1.437852 3.683246 H 2.370716 0.485441 2.664073 C 0.432187 -0.408196 2.975920 H -0.608258 -0.085763 3.114597 H 0.726525 -0.929860 3.905429 C 1.697000 -2.163553 1.842590 H 1.720509 -2.757670 2.776616 H 2.550793 -1.470286 1.882945 C 1.898290 -3.110764 0.655905 H 2.786609 -3.715184 0.899958 H 1.075942 -3.837944 0.588570 C 2.183846 -2.483198 -0.711116 H 3.037855 -1.796253 -0.609901 H 2.496145 -3.284635 -1.408055 C 1.510351 -1.100334 -2.607069 H 2.110099 -1.814391 -3.200661 H 0.610667 -0.881033 -3.196480 C 2.309545 0.171790 -2.392798 H 2.605365 0.587667 -3.374185 H 3.237819 -0.052971 -1.849125 C 2.503850 2.261265 -1.210058 H 2.751493 2.853756 -2.111261 H 3.437287 1.780374 -0.881387 C 2.023170 3.187634 -0.098279 H 1.037243 3.619026 -0.328704 H 2.714743 4.044686 -0.076551 C 2.048734 2.559156 1.291373 H 3.005064 2.029510 1.416647 H 2.020995 3.351799 2.063199 C -0.316016 2.301374 1.770904 H -0.254580 2.982061 2.639603 H -1.137805 1.592198 1.912445 H -0.556744 2.885905 0.875013 C -0.753288 -2.187635 1.910465 H -0.813995 -2.689629 2.893273 H -0.748881 -2.960060 1.136777 H -1.640811 -1.562554 1.756060 C -0.087654 -2.590540 -1.629094 H 0.191686 -3.385709 -2.344487 H -0.893847 -1.981237 -2.055584 H -0.465383 -3.064055 -0.719428 C 0.437240 1.738396 -2.380242 H 0.798970 2.209584 -3.312417 H -0.086602 2.494352 -1.782422 H -0.293063 0.958458 -2.626127 O -1.434097 0.146324 -0.053825 C -2.404034 0.073345 -0.881148 O -2.381444 -0.128955 -2.084751 C -3.767421 0.267401 -0.159059 F -3.957550 -0.709174 0.751358 F -3.797181 1.441211 0.497663 F -4.799329 0.242666 -1.005742 FeII_thiolate_u4_PARALLEL.log 54 Sum of electronic and thermal Free Energies= -2471.142181 N -1.894782 1.356262 0.118772 N 0.992903 2.024938 -0.174926 N 1.603564 -1.160411 -0.611110 N -1.278818 -1.804347 -0.413533 C -1.420490 2.601907 -0.529635 C -0.062266 3.053907 -0.026410 C 1.458127 1.947390 -1.582790 C 2.522993 0.888508 -1.879121 C 2.081869 -0.576891 -1.890850 C 1.067781 -2.520860 -0.859479 C -0.367640 -2.490619 -1.359035 C -2.576974 -1.556870 -1.087576 C -3.497265 -0.564181 -0.381519 C -3.114037 0.895578 -0.593982 C -2.194514 1.570912 1.549805 C -1.494961 -2.628399 0.793271 Fe -0.087266 0.023561 0.258348 H -2.150030 3.420493 -0.379958 H -1.376419 2.409520 -1.610625 H -0.126056 3.309484 1.039699 H 0.222274 3.985100 -0.552167 H 1.851274 2.937640 -1.887096 H 0.577638 1.744284 -2.212594 H 2.881814 1.094194 -2.900479 H 3.406616 1.031941 -1.240649 H 1.261184 -0.680593 -2.616236 H 2.922306 -1.189615 -2.271245 H 1.119861 -3.090919 0.074768 H -0.710631 -3.524186 -1.555577 H -0.418883 -1.950574 -2.315268 H -3.098997 -2.523963 -1.221003 H -2.357333 -1.174762 -2.096115 H -3.603386 -0.802555 0.687814 H -4.504757 -0.693033 -0.807891 H -2.941272 1.051902 -1.669037 H -3.958719 1.552228 -0.310832 H -2.941906 2.374415 1.686254 H -1.283402 1.837360 2.101283 H -2.582940 0.643959 1.988207 H -1.931963 -3.608956 0.526505 H -2.170903 -2.110799 1.483379 H -0.553841 -2.777598 1.331453 C 2.671590 -1.205632 0.417388 C 2.163479 -1.511114 1.827934 C 2.094883 2.383185 0.736512 S 0.780332 -0.420028 2.402154 H 2.485871 3.392019 0.505450 H 2.918223 1.667867 0.661471 H 1.733444 2.347408 1.770840 H 1.698571 -3.060862 -1.588440 H 3.167319 -0.230052 0.429619 H 3.437591 -1.951733 0.126723 H 1.843532 -2.562265 1.908970 H 3.011998 -1.395504 2.519762 FeII_carboxylate-tethered_u4_PARALLEL.log 53 Sum of electronic and thermal Free Energies= -2222.230451 N -2.051417 1.174729 0.312087 N 0.735376 2.078554 -0.138517 N 1.613269 -0.968971 -0.763625 N -1.189731 -1.895702 -0.315430 C -1.726532 2.476703 -0.323274 C -0.380259 3.021806 0.118082 C 1.152956 2.140440 -1.564406 C 2.264976 1.178798 -1.995357 C 1.941527 -0.316886 -2.054953 C 1.175695 -2.372562 -0.966886 C -0.293330 -2.481649 -1.341519 C -2.566342 -1.816299 -0.864591 C -3.509264 -0.876696 -0.119748 C -3.240565 0.602988 -0.374870 C -2.334618 1.343304 1.754675 C -1.187262 -2.700917 0.924304 Fe -0.138922 0.010279 0.243721 H -2.512948 3.222917 -0.104966 H -1.729900 2.318858 -1.410826 H -0.397519 3.230905 1.195774 H -0.197957 3.989802 -0.384083 H 1.479734 3.173249 -1.794052 H 0.261312 1.943951 -2.179357 H 2.531080 1.467912 -3.024767 H 3.181120 1.359888 -1.413769 H 1.072981 -0.460487 -2.715563 H 2.793669 -0.843491 -2.525654 H 1.361627 -2.923657 -0.035459 H -0.545572 -3.543811 -1.521165 H -0.478198 -1.943516 -2.282196 H -2.996295 -2.835428 -0.896770 H -2.485414 -1.474173 -1.907252 H -3.537900 -1.103209 0.957067 H -4.527284 -1.084631 -0.485307 H -3.091656 0.747326 -1.455235 H -4.127829 1.200619 -0.092994 H -3.183358 2.032461 1.915572 H -1.455282 1.738497 2.278200 H -2.575689 0.371445 2.202313 H -1.488884 -3.744802 0.720666 H -1.885391 -2.264178 1.648593 H -0.195528 -2.690264 1.388904 O 2.966781 -1.110868 2.590081 C 2.707384 -0.932132 0.223402 C 2.195675 -0.857599 1.677084 C 1.844362 2.423311 0.770594 O 0.961145 -0.476935 1.818396 H 2.168503 3.469956 0.623307 H 2.707427 1.773932 0.604611 H 1.518664 2.285209 1.808908 H 1.789462 -2.861513 -1.744658 H 3.328212 -0.041373 0.067505 H 3.388486 -1.793145 0.121266 FeII_carboxylate-untethered_u4_PARALLEL.log 58 Sum of electronic and thermal Free Energies= -2262.692779 Fe -0.037550 0.015874 0.062899 N -1.947988 1.151500 0.592856 N 0.849740 2.095728 0.237235 N 1.559945 -0.580750 -1.407943 N -1.221626 -1.555319 -1.053145 C -1.594714 2.581697 0.446126 H -2.316519 3.221935 0.987921 H -1.684574 2.837676 -0.618509 C -0.191646 2.886555 0.935960 H -0.112815 2.659843 2.007739 H 0.005351 3.969783 0.828544 C 1.099531 2.646273 -1.119770 H 1.473872 3.684163 -1.022885 H 0.129927 2.704258 -1.636208 C 2.067204 1.856288 -2.003655 H 2.192097 2.453089 -2.921396 H 3.070796 1.818765 -1.555351 C 1.620719 0.465144 -2.461679 H 0.619325 0.550137 -2.910211 H 2.303216 0.122730 -3.264145 C 1.078446 -1.869977 -1.963202 H 1.629965 -2.125231 -2.887708 H 1.315997 -2.643030 -1.220916 C -0.411076 -1.874263 -2.252200 H -0.697785 -2.858810 -2.667331 H -0.649061 -1.127496 -3.022073 C -2.604412 -1.238972 -1.491365 H -3.079344 -2.169625 -1.857408 H -2.526957 -0.562236 -2.355739 C -3.498867 -0.581408 -0.445961 H -3.522332 -1.160307 0.489703 H -4.528577 -0.622079 -0.835397 C -3.181003 0.887359 -0.189362 H -3.066026 1.391481 -1.160682 H -4.035920 1.372278 0.320457 C -2.166846 0.809020 2.014211 H -2.967189 1.432810 2.453496 H -1.240404 0.937305 2.584219 H -2.448851 -0.246874 2.102728 C 2.065612 2.122820 1.072454 H 2.370250 3.161834 1.295424 H 2.898466 1.625485 0.569239 H 1.865503 1.583195 2.006492 C 2.888058 -0.830136 -0.812901 H 3.598059 -1.193580 -1.579108 H 2.781315 -1.580412 -0.020881 H 3.300200 0.079867 -0.370746 C -1.234254 -2.695639 -0.110220 H -1.659313 -3.596969 -0.589872 H -1.842400 -2.444041 0.767200 H -0.220862 -2.909718 0.249667 O 0.588017 -0.593405 1.806007 C 1.200488 -1.638379 2.274187 O 1.561432 -2.602536 1.596470 C 1.460261 -1.582916 3.769826 H 2.114579 -0.725385 3.994330 H 0.512960 -1.415448 4.305525 H 1.932258 -2.509493 4.120973 (2) 'CROSSED' SET ----------------------------------------------------- Transition state structures ----------------------------------------------------- 1. Transition state structures for (L)(TMC)FeIIIOH/CHD systems ('crossed' set, antiferromagnetically coupled reactants) FeIIIOH_CHD_Br_CROSSED 67 Sum of electronic and thermal Free Energies= -4916.579910 N -1.229931 1.808062 1.287743 N -0.761107 -1.110791 1.950001 N -0.241917 -1.806691 -1.351825 N -0.012875 1.184245 -1.807926 C -2.055588 -1.726345 2.280394 C -2.502680 2.514018 1.038761 C -1.271817 1.248016 2.668392 C -0.098220 2.755647 1.100469 C 0.081635 3.295016 -0.331084 C 0.732659 2.405828 -1.399766 C -1.105706 1.552943 -2.724137 C -1.322584 -2.741463 -1.726272 C 0.905964 0.197058 -2.432567 C 0.288420 -1.189875 -2.600243 C 0.810713 -2.546678 -0.600963 C 0.377651 -3.097973 0.770185 C 0.322023 -2.131994 1.961529 C -0.427928 -0.006181 2.887873 O 1.196396 0.137061 0.515531 Br -3.227731 -0.255452 -0.646780 Fe -0.707673 -0.024117 -0.004568 H -2.034818 -2.176524 3.290847 H -2.296093 -2.503359 1.544739 H -2.856805 -0.981638 2.224396 H -2.573853 2.829030 -0.007557 H -2.590518 3.403091 1.691826 H -2.322575 1.018013 2.887693 H -0.962391 2.012712 3.404957 H -0.257712 3.624013 1.769390 H 0.816380 2.251762 1.431538 H 0.742182 4.173197 -0.244025 H -0.869541 3.698695 -0.707463 H 0.914744 3.026075 -2.297908 H 1.731558 2.103676 -1.057685 H -0.710094 2.007917 -3.651703 H -1.776048 2.266658 -2.230926 H -1.710235 0.674074 -2.970687 H -1.820654 -3.133263 -0.833159 H -0.918410 -3.585919 -2.315736 H -0.547024 -1.128274 -3.309517 H 1.041517 -1.851644 -3.066420 H 1.146607 -3.396891 -1.226302 H 1.656020 -1.866196 -0.461639 H -3.341526 1.836745 1.223706 H 0.628554 0.232243 2.735476 H -0.562082 -0.335649 3.936119 H 1.267842 -1.586838 2.002217 H 0.234785 -2.727259 2.890873 H 1.135532 -3.850821 1.043158 H -0.560146 -3.667277 0.684116 H 1.792950 0.119340 -1.796370 H 1.239399 0.550545 -3.427087 C 3.592309 -0.026992 1.534050 C 3.938946 1.255931 1.024211 C 4.555388 1.367825 -0.190143 C 4.906428 0.170096 -0.993811 C 4.587753 -1.136462 -0.366203 C 3.961608 -1.212633 0.845528 H 3.680805 2.146431 1.600872 H 4.803495 2.350044 -0.600152 H 4.412653 0.232880 -1.990537 H 4.858967 -2.044293 -0.910741 H 3.720538 -2.182050 1.285152 H 3.111053 -0.098717 2.509146 H 1.735363 0.840010 0.148520 H 5.979828 0.206268 -1.279767 H -2.082372 -2.213890 -2.310688 FeIIIOH_CHD_Cl_CROSSED 67 Sum of electronic and thermal Free Energies= -2802.778726 N 1.629445 1.709830 -1.152068 N 1.176926 -1.213172 -1.761422 N 0.325440 -1.788089 1.494480 N 0.101285 1.210895 1.819723 C 2.496628 -1.840941 -1.923264 C 2.895213 2.370170 -0.779796 C 1.791666 1.110901 -2.506605 C 0.516521 2.694097 -1.102873 C 0.208282 3.278727 0.288958 C -0.568362 2.437297 1.312160 C 1.123855 1.572666 2.815758 C 1.375277 -2.693979 1.998782 C -0.894310 0.263480 2.383356 C -0.322616 -1.126423 2.660413 C -0.648122 -2.553645 0.670768 C -0.086611 -3.152583 -0.632582 C 0.094139 -2.229138 -1.845967 C 0.953556 -0.140662 -2.765035 O -0.907299 0.105775 -0.577419 Cl 3.200217 -0.290865 0.965712 Fe 0.948604 -0.062984 0.138424 H 2.595844 -2.309421 -2.920790 H 2.640655 -2.606278 -1.151223 H 3.289919 -1.099443 -1.780149 H 2.858289 2.721823 0.256516 H 3.101937 3.229180 -1.446361 H 2.854863 0.863350 -2.623094 H 1.561187 1.856218 -3.290412 H 0.767478 3.539785 -1.773358 H -0.375346 2.206769 -1.513020 H -0.416695 4.169392 0.112173 H 1.127847 3.671041 0.747214 H -0.820168 3.087748 2.171575 H -1.537265 2.149437 0.881506 H 0.663412 2.032958 3.710251 H 1.834157 2.281304 2.374051 H 1.702844 0.689515 3.104245 H 1.941279 -3.126778 1.167250 H 0.931923 -3.511223 2.598788 H 0.433247 -1.052739 3.453122 H -1.132804 -1.761307 3.064330 H -1.049860 -3.381855 1.287553 H -1.471739 -1.876082 0.426363 H 3.714741 1.647938 -0.838209 H -0.108716 0.116902 -2.721515 H 1.182596 -0.508444 -3.784019 H -0.839212 -1.682085 -1.999781 H 0.267777 -2.858131 -2.740703 H -0.819558 -3.911351 -0.953267 H 0.833988 -3.722400 -0.435256 H -1.713194 0.175758 1.662434 H -1.318662 0.658979 3.326384 C -3.176483 -0.092994 -1.731976 C -3.546831 1.238534 -1.387010 C -4.282511 1.476319 -0.261265 C -4.736966 0.367924 0.616151 C -4.394860 -0.998483 0.147162 C -3.651196 -1.201229 -0.979612 H -3.211388 2.064638 -2.017279 H -4.550446 2.497028 0.023079 H -4.327648 0.517490 1.641771 H -4.746532 -1.845303 0.741774 H -3.395801 -2.212185 -1.301864 H -2.608500 -0.266068 -2.645177 H -1.436622 0.851921 -0.289875 H -5.829336 0.449880 0.800587 H 2.087222 -2.128344 2.607472 FeIIIOH_CHD_CN_CROSSED 68 Sum of electronic and thermal Free Energies= -2435.423969 N 1.099528 2.128990 -0.877202 N 1.405441 -0.678654 -1.928924 N 0.938692 -1.951887 1.171345 N -0.034275 0.773691 2.001867 C 2.839482 -0.875473 -2.194575 C 2.198040 2.997649 -0.411741 C 1.320381 1.811667 -2.317591 C -0.201012 2.801883 -0.634371 C -0.578170 3.012945 0.844098 C -1.045221 1.819549 1.690193 C 0.912445 1.252895 3.021927 C 2.252285 -2.547882 1.482402 C -0.713934 -0.479575 2.425666 C 0.214260 -1.693062 2.450268 C 0.171901 -2.842021 0.260159 C 0.784929 -3.051007 -1.136785 C 0.638656 -1.930870 -2.175906 C 0.840082 0.427029 -2.749637 O -0.921662 -0.173932 -0.499958 C 2.983935 0.339795 0.780689 N 4.090316 0.451760 1.140572 Fe 0.954063 0.045890 0.123455 H 3.016597 -1.137398 -3.253932 H 3.228917 -1.679850 -1.559120 H 3.402278 0.030833 -1.944612 H 2.125774 3.168008 0.667757 H 2.175104 3.974397 -0.930332 H 2.398207 1.896781 -2.507391 H 0.835758 2.568245 -2.960968 H -0.178236 3.797668 -1.119005 H -0.983295 2.230855 -1.149970 H -1.428076 3.714703 0.838432 H 0.225674 3.555219 1.363401 H -1.449130 2.213393 2.642069 H -1.881244 1.321989 1.186192 H 0.394466 1.478774 3.972212 H 1.417410 2.158523 2.665844 H 1.691344 0.503849 3.200938 H 2.852696 -2.654525 0.572684 H 2.131522 -3.542298 1.950497 H 0.972647 -1.558039 3.232230 H -0.376417 -2.579493 2.743595 H 0.069165 -3.832716 0.743964 H -0.829046 -2.411904 0.156746 H 3.160157 2.509444 -0.594541 H -0.247887 0.365407 -2.652595 H 1.099658 0.284185 -3.815662 H -0.414725 -1.641618 -2.226838 H 0.928898 -2.331143 -3.165768 H 0.255089 -3.916098 -1.568047 H 1.832212 -3.379292 -1.057293 H -1.524557 -0.653733 1.713534 H -1.158921 -0.358006 3.431292 C -3.071162 -1.308382 -1.017976 C -3.492904 -0.204607 -1.818982 C -4.301991 0.758498 -1.292659 C -4.808506 0.677666 0.105008 C -4.403233 -0.543280 0.853010 C -3.580842 -1.481422 0.300618 H -3.129391 -0.125731 -2.845577 H -4.603919 1.619293 -1.894853 H -4.493554 1.583470 0.670025 H -4.781929 -0.666976 1.870761 H -3.290103 -2.366366 0.870486 H -2.470600 -2.095590 -1.469863 H -1.551807 0.544623 -0.593173 H -5.914805 0.779226 0.112467 H 2.807316 -1.889066 2.157746 FeIIIOH_CHD_NC_CROSSED 68 Sum of electronic and thermal Free Energies= -2435.424159 N 1.021598 -1.758838 1.458143 N 0.193424 1.124817 1.889617 N 1.076225 1.891775 -1.234233 N 1.223247 -1.084074 -1.791827 C 1.249426 1.760071 2.695460 C 2.357451 -2.328577 1.726824 C 0.466582 -1.239104 2.741159 C 0.159375 -2.794568 0.835138 C 0.601557 -3.262243 -0.562232 C 0.391625 -2.319406 -1.754222 C 2.620899 -1.393077 -2.133336 C 2.209178 2.814504 -1.026043 C 0.627714 -0.108529 -2.744993 C 1.185820 1.307082 -2.603329 C -0.211340 2.606593 -1.024733 C -0.454215 3.124269 0.404612 C -0.845722 2.114650 1.492181 C -0.433868 -0.008532 2.620472 O -0.973509 -0.188898 -0.317128 N 2.994979 0.321382 0.509324 C 4.141186 0.488423 0.708578 Fe 0.954334 0.076492 0.080344 H 0.837864 2.172784 3.634791 H 1.716191 2.570950 2.124726 H 2.038720 1.036587 2.925295 H 2.853956 -2.609997 0.792490 H 2.278658 -3.222431 2.373425 H 1.320315 -0.989856 3.383887 H -0.094347 -2.031017 3.269703 H 0.132201 -3.679439 1.501005 H -0.865927 -2.409113 0.784920 H -0.003734 -4.155889 -0.786118 H 1.638218 -3.629545 -0.531328 H 0.569268 -2.889847 -2.685775 H -0.651744 -1.991200 -1.754713 H 2.695728 -1.829843 -3.146207 H 3.033541 -2.104634 -1.408655 H 3.235328 -0.487966 -2.076957 H 2.223909 3.183265 0.004802 H 2.141159 3.678224 -1.713098 H 2.250154 1.307423 -2.871430 H 0.680830 1.957485 -3.340139 H -0.249235 3.470486 -1.716286 H -1.014655 1.916661 -1.298599 H 2.988128 -1.578958 2.212129 H -1.362325 -0.265060 2.100180 H -0.721008 0.306164 3.641574 H -1.707496 1.544434 1.134442 H -1.162223 2.674584 2.392665 H -1.308659 3.817079 0.331345 H 0.384491 3.754216 0.737167 H -0.448314 -0.101074 -2.552360 H 0.786072 -0.443331 -3.787530 C -3.144451 0.111219 -1.482478 C -3.687322 1.158220 -0.683727 C -4.486240 0.869925 0.383534 C -4.832744 -0.530844 0.743925 C -4.297282 -1.570240 -0.176769 C -3.511724 -1.247003 -1.243446 H -3.441966 2.194103 -0.925500 H -4.890226 1.671836 1.006707 H -4.492520 -0.741524 1.782241 H -4.558573 -2.612472 0.023933 H -3.129304 -2.024904 -1.907260 H -2.565385 0.358981 -2.370497 H -1.580839 -0.723503 0.201940 H -5.934435 -0.638968 0.837261 H 3.151835 2.285257 -1.192710 FeIIIOH_CHD_NCS_CROSSED 69 Sum of electronic and thermal Free Energies= -2833.559283 N -0.888899 1.849788 1.296159 N -0.642738 -1.073707 1.940662 N -0.482327 -1.805468 -1.353514 N -0.032391 1.123595 -1.875057 C -1.987643 -1.518666 2.334567 C -2.155928 2.581188 1.103068 C -0.843463 1.323956 2.691228 C 0.267084 2.734950 0.990264 C 0.351595 3.241707 -0.462060 C 0.832973 2.293148 -1.570691 C -1.210215 1.547371 -2.649496 C -1.741018 -2.544991 -1.574018 C 0.732629 0.066937 -2.585588 C -0.005352 -1.270729 -2.662103 C 0.526628 -2.687200 -0.704169 C 0.159897 -3.186882 0.705615 C 0.308103 -2.216006 1.885989 C -0.123534 -0.016099 2.847720 O 1.364027 -0.002863 0.347288 N -2.626147 0.016568 -0.346731 C -3.807624 -0.019566 -0.397809 S -5.432597 -0.065254 -0.454609 Fe -0.581728 -0.001752 0.005461 H -1.981178 -1.962165 3.347751 H -2.357860 -2.265982 1.622544 H -2.691080 -0.678898 2.310634 H -2.294625 2.847499 0.050176 H -2.175637 3.503810 1.712860 H -1.880927 1.221274 3.034471 H -0.367854 2.057100 3.367475 H 0.213586 3.621137 1.652530 H 1.178561 2.183093 1.247496 H 1.082240 4.066912 -0.450330 H -0.596415 3.715944 -0.755781 H 0.970030 2.886278 -2.495034 H 1.834366 1.922127 -1.314128 H -0.915601 1.952552 -3.635598 H -1.760206 2.318944 -2.098291 H -1.897218 0.706197 -2.789661 H -2.189367 -2.840891 -0.619700 H -1.563455 -3.451186 -2.182351 H -0.884363 -1.160788 -3.309975 H 0.653777 -2.003679 -3.160903 H 0.684776 -3.570559 -1.353142 H 1.465855 -2.124753 -0.653076 H -2.999961 1.944948 1.387463 H 0.935717 0.113242 2.608647 H -0.205303 -0.336255 3.904002 H 1.311710 -1.785557 1.844399 H 0.226575 -2.792188 2.827670 H 0.859799 -4.011121 0.920367 H -0.833746 -3.659988 0.706909 H 1.680466 -0.074433 -2.056134 H 0.975752 0.386988 -3.617155 C 3.648828 -0.334389 1.354522 C 4.070973 0.996745 1.071247 C 4.772712 1.267175 -0.068216 C 5.147755 0.193761 -1.025099 C 4.728820 -1.178072 -0.636770 C 4.018065 -1.413570 0.504175 H 3.803035 1.797750 1.763116 H 5.081421 2.289536 -0.300872 H 4.740775 0.435273 -2.032573 H 5.004536 -2.002103 -1.299737 H 3.711702 -2.427378 0.768459 H 3.136605 -0.540124 2.292979 H 1.959095 0.571688 -0.139182 H 6.242917 0.220119 -1.212526 H -2.464440 -1.901869 -2.085243 FeIIIOH_CHD_OH_CROSSED Sum of electronic and thermal Free Energies= -2418.418518 68 scf energy: -2418.969332 N 0.792943 2.218303 -0.870333 N 1.510069 -0.544316 -1.882066 N 1.353107 -1.787277 1.196726 N -0.040233 0.776674 2.050635 C 2.954703 -0.504492 -2.152243 C 1.761657 3.240313 -0.440765 C 1.040392 1.900255 -2.303825 C -0.590439 2.683596 -0.613149 C -0.973910 2.865388 0.869782 C -1.214083 1.638014 1.766513 C 0.853843 1.420528 3.022699 C 2.766118 -2.118810 1.450412 C -0.466552 -0.569011 2.506785 C 0.663288 -1.601107 2.504128 C 0.702918 -2.821091 0.355599 C 1.278897 -2.973955 -1.063620 C 0.949439 -1.900885 -2.110329 C 0.765425 0.449327 -2.698927 O -0.828637 -0.376342 -0.411844 O 2.808313 0.745503 0.794223 H 2.940069 1.621574 1.173567 Fe 1.080487 0.179360 0.167953 H 3.169815 -0.671397 -3.224660 H 3.461995 -1.280518 -1.566807 H 3.369329 0.458052 -1.831977 H 1.648752 3.457129 0.627776 H 1.624716 4.184689 -1.001277 H 2.091659 2.138499 -2.512586 H 0.440627 2.559970 -2.957724 H -0.737381 3.660629 -1.116008 H -1.280658 1.984418 -1.103900 H -1.929504 3.414982 0.865928 H -0.263617 3.550657 1.356156 H -1.638766 1.998793 2.723769 H -1.992629 1.004492 1.322516 H 0.372161 1.513493 4.014733 H 1.122631 2.425053 2.673024 H 1.785481 0.851658 3.108702 H 3.312714 -2.216147 0.506285 H 2.858929 -3.067177 2.013361 H 1.427923 -1.301459 3.232649 H 0.255091 -2.563590 2.864206 H 0.784362 -3.800367 0.868061 H -0.359507 -2.562340 0.291795 H 2.778259 2.864468 -0.598540 H -0.297955 0.229200 -2.564954 H 1.013330 0.329406 -3.771424 H -0.136454 -1.781565 -2.155920 H 1.286163 -2.264047 -3.100911 H 0.854447 -3.910193 -1.462419 H 2.363116 -3.157652 -1.021622 H -1.260620 -0.898517 1.832178 H -0.884693 -0.519322 3.531458 C -2.703087 -1.570374 -0.961054 C -3.238332 -0.581391 -1.850034 C -4.197995 0.284617 -1.426296 C -4.763806 0.222011 -0.046883 C -4.248916 -0.902602 0.786868 C -3.283530 -1.748666 0.334682 H -2.836992 -0.513176 -2.863459 H -4.583036 1.056024 -2.098494 H -4.579124 1.187705 0.474978 H -4.673144 -1.030421 1.786247 H -2.923063 -2.564246 0.965325 H -2.032437 -2.331223 -1.353137 H -1.482927 0.317412 -0.309780 H -5.872514 0.187491 -0.091041 H 3.226017 -1.292756 2.001327 FeIIIOH_CHD_N3_CROSSED 69 Sum of electronic and thermal Free Energies= -2506.741639 N 0.401731 -1.533607 1.781411 N 0.607027 1.456859 1.778923 N 1.342968 1.425188 -1.527937 N 0.445882 -1.433115 -1.576017 C 1.882570 1.788113 2.434166 C 1.519323 -2.455532 2.062455 C 0.150986 -0.700112 2.993196 C -0.800832 -2.302848 1.370414 C -0.668944 -3.092345 0.054543 C -0.691708 -2.348940 -1.289584 C 1.648406 -2.208110 -1.923412 C 2.740223 1.903868 -1.536304 C 0.079929 -0.474527 -2.652466 C 1.071790 0.680926 -2.792518 C 0.410586 2.569575 -1.340137 C 0.536233 3.318886 -0.000797 C -0.062544 2.680111 1.260909 C -0.308994 0.726170 2.695811 O -1.149236 0.355041 -0.078029 N 2.800201 -0.384993 0.424116 N 3.810074 -0.712874 -0.111772 N 4.799576 -1.022907 -0.635734 Fe 0.797256 -0.000833 0.124107 H 1.718542 2.424628 3.323210 H 2.534744 2.319576 1.730981 H 2.408857 0.872678 2.725045 H 1.801468 -3.008134 1.160243 H 1.244662 -3.177925 2.853747 H 1.085866 -0.669343 3.567424 H -0.596426 -1.182226 3.648555 H -1.045074 -3.028081 2.171016 H -1.644600 -1.603088 1.315676 H -1.536793 -3.771070 0.023795 H 0.203778 -3.759981 0.102097 H -0.746193 -3.104760 -2.095685 H -1.619920 -1.769132 -1.371973 H 1.471968 -2.838397 -2.814418 H 1.934036 -2.853121 -1.084235 H 2.495939 -1.545247 -2.126352 H 3.020665 2.294172 -0.552348 H 2.876569 2.699946 -2.291218 H 2.032522 0.295385 -3.157226 H 0.700434 1.367992 -3.573505 H 0.583690 3.295926 -2.157614 H -0.606548 2.178236 -1.446873 H 2.397120 -1.880792 2.373082 H -1.288660 0.701161 2.209678 H -0.410301 1.270625 3.653702 H -1.098585 2.402150 1.051009 H -0.077730 3.441385 2.063825 H -0.016072 4.263127 -0.136251 H 1.577471 3.629417 0.173242 H -0.908939 -0.076862 -2.406254 H 0.007044 -0.993053 -3.627074 C -3.214740 1.447982 -0.475563 C -3.784356 1.129246 0.795018 C -4.581086 0.034186 0.942227 C -4.917062 -0.854976 -0.206257 C -4.362995 -0.415894 -1.518859 C -3.572802 0.689215 -1.631993 H -3.550871 1.762916 1.653135 H -4.998188 -0.219478 1.920325 H -4.578947 -1.891954 0.013705 H -4.614298 -1.009327 -2.401825 H -3.180175 0.991687 -2.605157 H -2.655269 2.373036 -0.597002 H -1.757874 -0.374129 -0.213898 H -6.018219 -0.979198 -0.282141 H 3.423412 1.080768 -1.771016 FeIIIOH_CHD_OOCCF3_CROSSED 73 Sum of electronic and thermal Free Energies= -2868.493936 N 0.162333 0.890640 -2.034001 N -0.195886 -1.777182 -0.719801 N 0.399725 -0.394274 2.270698 N 0.025476 2.288606 0.991635 C 1.042515 -2.521544 -1.002563 C 1.446280 1.425337 -2.528807 C -0.172756 -0.352401 -2.790636 C -0.910825 1.913606 -2.145978 C -0.713424 3.185257 -1.302765 C -0.947391 3.100518 0.211913 C 1.322396 2.976657 1.104802 C 1.704635 -0.998616 2.607041 C -0.542968 1.961992 2.326295 C 0.229259 0.863786 3.056225 C -0.686815 -1.374469 2.530216 C -0.663309 -2.642094 1.655764 C -1.086536 -2.554703 0.181524 C -0.909370 -1.413781 -1.972032 O -1.838590 0.340005 0.240740 C 3.407802 0.228429 0.232502 C 4.295927 -0.813093 -0.514693 O 2.183611 0.113769 -0.059773 O 3.960096 0.976282 1.032927 F 4.117136 -2.036987 0.031498 F 3.971895 -0.915343 -1.822328 F 5.599164 -0.527425 -0.446282 Fe 0.133978 0.261370 0.109043 H 0.821294 -3.466755 -1.531766 H 1.567981 -2.750916 -0.069612 H 1.721838 -1.912826 -1.605431 H 1.774985 2.268050 -1.911342 H 1.352891 1.765656 -3.576604 H 0.769225 -0.769696 -3.168511 H -0.781818 -0.109498 -3.679362 H -1.000113 2.213980 -3.208134 H -1.847651 1.427831 -1.854358 H -1.459541 3.907172 -1.673500 H 0.257991 3.651686 -1.526103 H -0.960930 4.127834 0.623526 H -1.931520 2.655305 0.386433 H 1.228863 3.902067 1.702966 H 1.686236 3.244090 0.105299 H 2.079179 2.317677 1.543354 H 1.951848 -1.806484 1.910591 H 1.697542 -1.402559 3.636368 H 1.233195 1.230876 3.304563 H -0.272579 0.657517 4.018421 H -0.623206 -1.695759 3.588025 H -1.647491 -0.854320 2.424244 H 2.216348 0.652293 -2.458667 H -1.892035 -1.034402 -1.678680 H -1.060499 -2.306701 -2.607426 H -2.085506 -2.108425 0.115227 H -1.179471 -3.584639 -0.211890 H -1.373783 -3.342692 2.123732 H 0.314951 -3.137712 1.741661 H -1.575861 1.640301 2.158752 H -0.562257 2.863006 2.968531 C -4.175482 0.839183 -0.459176 C -4.670546 0.489974 0.832886 C -5.198838 -0.747453 1.055222 C -5.317919 -1.753672 -0.034267 C -4.859259 -1.294842 -1.372293 C -4.323127 -0.053610 -1.558002 H -4.588576 1.214938 1.645093 H -5.555751 -1.028327 2.049443 H -4.770522 -2.680008 0.250422 H -4.959954 -1.987705 -2.211518 H -3.986319 0.261187 -2.547777 H -3.805806 1.848008 -0.632163 H -2.361799 -0.264923 0.773465 H -6.364814 -2.120820 -0.096397 H 2.492304 -0.243864 2.528069 FeIIIOH_CHD_carboxylate_tethered_CROSSED 68 Sum of electronic and thermal Free Energies= -2530.520464 Fe -0.732977 0.171791 0.100147 O 1.196685 -0.250976 0.257108 N -1.171118 -1.517334 -1.310615 C -0.732497 -1.000254 -2.641206 C 0.280790 0.147229 -2.588531 N -0.170179 1.286980 -1.750441 C 0.970322 2.178804 -1.412239 C 0.736910 3.163764 -0.257640 C 0.595192 2.603116 1.168542 N -0.677375 1.892602 1.467112 C -0.670250 1.284086 2.831852 C -0.205486 -0.173565 2.867307 N -0.958653 -1.043207 1.926781 C -0.261958 -2.345459 1.750699 C -0.707520 -3.206476 0.559139 C -0.421912 -2.721304 -0.873814 C -2.631760 -1.719653 -1.305496 C -3.401818 -0.433077 -0.957091 O -2.731131 0.428096 -0.271345 C -1.250021 2.037371 -2.411336 C -1.839468 2.793159 1.341797 C -2.355792 -1.221904 2.351304 O -4.576152 -0.329463 -1.296004 H -0.306790 -1.817792 -3.248226 H -1.629074 -0.661446 -3.177054 H 1.232604 -0.206266 -2.177789 H 0.479631 0.479383 -3.625455 H 1.254944 2.754561 -2.313785 H 1.808943 1.528690 -1.147290 H -0.091081 3.851484 -0.487273 H 1.631775 3.807220 -0.234199 H 1.409274 1.894152 1.357290 H 0.705513 3.443072 1.881392 H -0.033346 1.874402 3.513166 H -1.690918 1.352633 3.229416 H 0.847458 -0.233869 2.575578 H -0.295712 -0.548382 3.904220 H -0.384979 -2.943234 2.673881 H 0.802543 -2.115294 1.640410 H -1.766827 -3.486574 0.662346 H -0.162488 -4.158843 0.662707 H 0.649373 -2.500659 -0.977876 H -0.639880 -3.556162 -1.567134 H -2.905005 -2.449123 -0.532372 H -3.000299 -2.130600 -2.259566 H -0.897406 2.485415 -3.358724 H -1.609321 2.838366 -1.755684 H -2.104402 1.384657 -2.617342 H -1.772112 3.630546 2.060157 H -2.758908 2.223331 1.513124 H -1.899890 3.201198 0.327957 H -2.412659 -1.661951 3.363891 H -2.880505 -1.883552 1.653716 H -2.882814 -0.261462 2.338008 C 3.697999 -1.485692 0.910250 C 4.372224 -1.866917 -0.210457 H 4.565068 -2.924616 -0.408140 C 3.415533 -0.104778 1.149761 C 4.876101 -0.873002 -1.198872 C 4.644049 0.550957 -0.831847 C 3.955287 0.898513 0.291112 H 1.626931 -0.924642 -0.278858 H 5.955117 -1.046178 -1.395541 H 2.947789 0.188445 2.087677 H 4.421829 -1.076704 -2.194107 H 3.337773 -2.231146 1.622384 H 5.042272 1.320331 -1.498423 H 3.793491 1.949975 0.536352 FeIIIOH_CHD_carboxylate_untethered_CROSSED 73 Sum of electronic and thermal Free Energies= -2570.967360 Fe -0.633908 -0.014640 0.036931 O -2.627451 -0.242668 -0.101580 C -3.761085 -0.305857 -0.703778 O -3.918200 -0.327230 -1.930554 C -4.969644 -0.328022 0.227344 O 1.318616 0.256648 0.395877 H -5.905523 -0.421123 -0.339326 H -4.884220 -1.160593 0.943239 H -4.987837 0.601727 0.818219 N -0.746207 1.794712 -1.271805 N -0.816405 1.026721 2.004271 N -0.690752 -1.903252 1.311474 N 0.092160 -1.044299 -1.801046 C 0.152134 2.786800 -0.627281 C -0.252201 3.226660 0.792766 C 0.000840 2.267425 1.966255 C -0.185118 0.020300 2.895645 C -0.750164 -1.388771 2.710254 C 0.559500 -2.657086 1.042166 C 0.771797 -3.102992 -0.416519 C 1.128219 -2.062268 -1.489156 C 0.701664 0.111458 -2.507020 C -0.225656 1.324296 -2.586937 C -2.200384 1.314993 2.407751 C -1.862277 -2.765232 1.067118 C -1.012278 -1.637142 -2.575123 C -2.092485 2.366098 -1.464342 H 1.153851 2.346567 -0.600486 H 0.194006 3.689969 -1.267678 H -1.291102 3.589729 0.801801 H 0.355703 4.120049 1.012024 H -0.152389 2.825221 2.910585 H 1.046173 1.947926 1.933381 H 0.884709 0.021182 2.664382 H -0.309088 0.308232 3.957703 H -1.804365 -1.399490 3.015981 H -0.223063 -2.073731 3.399044 H 1.404683 -2.044204 1.381666 H 0.565790 -3.567351 1.673576 H 1.621228 -3.805230 -0.395355 H -0.082554 -3.711159 -0.748404 H 1.386872 -2.604083 -2.419161 H 2.035831 -1.524241 -1.190000 H 0.995461 -0.173053 -3.535575 H 1.608107 0.378223 -1.956079 H -1.095249 1.074532 -3.208078 H 0.307182 2.140940 -3.107286 H -2.240680 1.713032 3.439191 H -2.641279 2.052291 1.726280 H -2.812025 0.410467 2.332010 H -1.820052 -3.679147 1.689053 H -2.773948 -2.206015 1.293053 H -1.915536 -3.055542 0.012583 H -0.673734 -1.929742 -3.587044 H -1.381420 -2.533029 -2.061664 H -1.860871 -0.946010 -2.637513 H -2.725601 1.641496 -1.985109 H -2.561529 2.578016 -0.497429 H -2.040692 3.304044 -2.048703 C 4.024499 0.424631 1.439185 C 4.803031 -0.624113 1.048272 C 3.518217 1.344964 0.472979 C 5.179017 -0.831253 -0.376510 C 4.679700 0.205453 -1.319002 C 3.896932 1.239678 -0.896203 H 1.917492 -0.492952 0.436600 H 6.282299 -0.926863 -0.466775 H 2.959865 2.216133 0.808892 H 4.836041 -1.835997 -0.710399 H 3.755220 0.557840 2.488805 H 5.175129 -1.343124 1.782662 H 3.539057 1.989657 -1.604424 H 4.958794 0.114765 -2.371836 2. Transition state structures for (L)(TMC)FeIIIOH/CHD systems ('crossed' set, ferromagnetically coupled reactants) FeIIIOH_CHD_Br_CROSSED 67 Sum of electronic and thermal Free Energies= -4916.575748 N 1.192084 -2.042760 0.974034 N 1.234422 0.826910 1.934396 N 0.330856 2.033693 -1.057477 N -0.362997 -0.814305 -1.726213 C 2.637635 1.257861 2.088799 C 2.280524 -2.896981 0.454822 C 1.544140 -1.640250 2.363667 C -0.093290 -2.788497 0.903840 C -0.581941 -3.094611 -0.522404 C -1.227605 -1.971439 -1.340188 C 0.518744 -1.221027 -2.842594 C 1.482664 2.849503 -1.489962 C -1.219290 0.341090 -2.127836 C -0.446070 1.648307 -2.262514 C -0.485922 2.806424 -0.085744 C 0.210933 3.099313 1.251650 C 0.313361 1.959374 2.268758 C 0.926554 -0.325594 2.830836 O -0.962473 0.054121 0.792699 Br 3.014599 -0.027738 -0.978140 Fe 0.712815 -0.018022 -0.008209 H 2.817653 1.616138 3.117878 H 2.861126 2.061814 1.379406 H 3.317856 0.431094 1.863326 H 2.130477 -3.118543 -0.607079 H 2.327791 -3.847871 1.017139 H 2.638117 -1.563691 2.407357 H 1.258966 -2.433372 3.078828 H 0.030400 -3.750640 1.437001 H -0.850576 -2.211720 1.446732 H -1.366674 -3.861528 -0.421864 H 0.212576 -3.581859 -1.105640 H -1.643933 -2.406647 -2.265987 H -2.099755 -1.588948 -0.794954 H -0.087806 -1.556013 -3.701867 H 1.174443 -2.035971 -2.518506 H 1.161066 -0.389234 -3.143414 H 2.150910 3.054835 -0.647322 H 1.140035 3.810140 -1.918670 H 0.262058 1.564572 -3.096553 H -1.160522 2.444548 -2.541324 H -0.768269 3.770036 -0.553194 H -1.404756 2.242849 0.104389 H 3.236498 -2.372478 0.542905 H -0.162443 -0.416942 2.872425 H 1.291642 -0.112000 3.851634 H -0.681477 1.529147 2.410312 H 0.642187 2.377527 3.237684 H -0.395110 3.874734 1.748100 H 1.190685 3.572538 1.088425 H -2.008300 0.458501 -1.377684 H -1.715959 0.120015 -3.089465 C -3.644642 0.342329 1.649130 C -3.977351 -1.004280 1.330399 C -4.571377 -1.322964 0.137452 C -4.906492 -0.279685 -0.882196 C -4.539905 1.113607 -0.475662 C -3.950316 1.384260 0.729167 H -3.741018 -1.794204 2.048227 H -4.813222 -2.362764 -0.097805 H -4.430314 -0.531269 -1.856652 H -4.758576 1.922942 -1.177323 H -3.698436 2.414357 0.992685 H -3.175367 0.577335 2.604762 H -1.685886 -0.440360 0.395473 H -5.988741 -0.329593 -1.134290 H 2.065616 2.303735 -2.238038 FeIIIOH_CHD_Cl_CROSSED 67 Sum of electronic and thermal Free Energies= -2802.776462 N 0.188400 1.620518 1.579765 N -0.223457 -1.355143 1.609258 N -2.125504 -1.340753 -1.153025 N -1.090094 1.468737 -1.527615 C -1.218559 -1.611023 2.673303 C -0.598863 2.670019 2.250866 C 0.772526 0.733777 2.614771 C 1.224026 2.236031 0.714910 C 0.683565 3.029947 -0.485674 C 0.175353 2.244266 -1.699129 C -2.245681 2.382751 -1.457439 C -3.454942 -1.788021 -0.699654 C -1.232976 0.504344 -2.654747 C -2.294286 -0.566148 -2.408837 C -1.226608 -2.509069 -1.318248 C -0.889207 -3.254317 -0.014857 C 0.136423 -2.647149 0.949330 C 0.998010 -0.710064 2.171245 O 0.660524 -0.271967 -0.733777 Cl -2.898468 0.709311 1.215196 Fe -0.912225 0.126618 0.175191 H -0.802230 -2.305109 3.424199 H -2.123826 -2.044739 2.236232 H -1.510867 -0.673390 3.153204 H -1.123236 3.289478 1.515505 H 0.052864 3.320390 2.865314 H 0.092422 0.741295 3.476331 H 1.736279 1.134451 2.981140 H 1.844224 2.916020 1.332709 H 1.872637 1.436309 0.343761 H 1.532629 3.622815 -0.863708 H -0.056256 3.777112 -0.161306 H 0.025701 2.948427 -2.538651 H 0.946229 1.528468 -1.996050 H -2.307770 2.995361 -2.374582 H -2.148018 3.039544 -0.586504 H -3.171541 1.814496 -1.328433 H -3.389564 -2.277136 0.278209 H -3.900995 -2.496861 -1.423204 H -3.283011 -0.090896 -2.365132 H -2.315642 -1.240631 -3.285290 H -1.704103 -3.231628 -2.009585 H -0.304549 -2.160112 -1.798048 H -1.362759 2.209842 2.885809 H 1.779398 -0.748197 1.405002 H 1.366991 -1.291344 3.035401 H 1.092726 -2.513142 0.427007 H 0.348003 -3.386092 1.743074 H -0.459627 -4.223930 -0.314461 H -1.809705 -3.513182 0.527903 H -0.255010 0.035910 -2.798320 H -1.492375 1.047193 -3.582279 C 3.167756 -0.727395 -1.907043 C 3.433236 -1.814754 -1.027775 C 4.137095 -1.627931 0.132296 C 4.672517 -0.286948 0.520013 C 4.400515 0.795728 -0.474403 C 3.683271 0.565436 -1.615450 H 3.059735 -2.809857 -1.284662 H 4.323318 -2.467714 0.806867 H 4.273531 0.008477 1.516988 H 4.783272 1.795908 -0.254902 H 3.488997 1.384734 -2.311872 H 2.600021 -0.894330 -2.823082 H 1.174348 -1.043921 -0.477380 H 5.763877 -0.357438 0.720312 H -4.112932 -0.921607 -0.580129 FeIIIOH_CHD_CN_CROSSED 68 Sum of electronic and thermal Free Energies= -2435.424725 N 0.253162 1.998060 -1.202379 N 1.157750 -0.775367 -1.958168 N 1.728362 -1.516146 1.277617 N 0.192746 0.973834 1.975565 C 2.498580 -0.661188 -2.552110 C 1.092410 3.210960 -1.121633 C 0.278531 1.494806 -2.606193 C -1.126050 2.302108 -0.736426 C -1.245542 2.724511 0.739313 C -1.120641 1.663389 1.841762 C 1.165830 1.866819 2.629174 C 3.193950 -1.695017 1.309067 C 0.032030 -0.298108 2.731909 C 1.257789 -1.207505 2.656501 C 1.078494 -2.731962 0.715958 C 1.417891 -3.039460 -0.752925 C 0.746647 -2.202423 -1.849443 C 0.145473 -0.020843 -2.743463 O -0.820878 -0.647675 -0.091424 C 2.850830 1.049194 0.079289 N 3.919994 1.519926 0.110160 Fe 0.950370 0.205269 0.013942 H 2.519929 -1.085444 -3.573172 H 3.228406 -1.191944 -1.929593 H 2.812741 0.387612 -2.587202 H 1.196783 3.542107 -0.083439 H 0.652878 4.032061 -1.717413 H 1.228450 1.819743 -3.049619 H -0.520260 1.973154 -3.200784 H -1.529827 3.126343 -1.355524 H -1.748167 1.420487 -0.933521 H -2.259147 3.141704 0.853617 H -0.572722 3.568526 0.949150 H -1.369575 2.139620 2.808355 H -1.898578 0.898849 1.701702 H 0.836379 2.133811 3.650149 H 1.281964 2.783624 2.040108 H 2.150425 1.390603 2.675087 H 3.589632 -1.816303 0.295548 H 3.467557 -2.582201 1.909621 H 2.092499 -0.732341 3.187380 H 1.033752 -2.138971 3.206693 H 1.381547 -3.601710 1.330513 H -0.004553 -2.601461 0.817188 H 2.098341 2.988546 -1.490263 H -0.836831 -0.334841 -2.381023 H 0.216978 -0.281318 -3.816358 H -0.332598 -2.207728 -1.677913 H 0.930108 -2.692643 -2.824509 H 1.076571 -4.072915 -0.928029 H 2.507339 -3.078679 -0.901876 H -0.837141 -0.822543 2.322554 H -0.178938 -0.087645 3.797058 C -2.885456 -1.838973 -0.373819 C -3.420068 -1.060157 -1.444908 C -4.332138 -0.077451 -1.201537 C -4.825648 0.215626 0.174478 C -4.282150 -0.678546 1.236535 C -3.372584 -1.655861 0.957551 H -3.078001 -1.256095 -2.463138 H -4.727449 0.526302 -2.022579 H -4.607894 1.276358 0.430548 H -4.638230 -0.530122 2.259305 H -2.989605 -2.299335 1.752763 H -2.233893 -2.682570 -0.591577 H -1.466276 -0.160144 0.427179 H -5.935951 0.195103 0.193160 H 3.667582 -0.804869 1.734704 FeIIIOH_CHD_NC_CROSSED 68 Sum of electronic and thermal Free Energies= -2435.424505 N 0.462576 -1.979382 1.248536 N -0.260938 0.862378 1.805800 N 1.564268 1.998004 -0.768633 N 1.650501 -0.858005 -1.688550 C 0.580885 1.221952 2.964183 C 1.610635 -2.712558 1.810740 C -0.449995 -1.588919 2.353955 C -0.223885 -2.804778 0.222825 C 0.606106 -3.120813 -1.032309 C 0.791276 -2.013412 -2.076465 C 3.068672 -1.253578 -1.644259 C 2.652256 2.756244 -0.122161 C 1.427246 0.271726 -2.630378 C 2.005479 1.596815 -2.133470 C 0.320521 2.809875 -0.791060 C -0.277861 3.138474 0.589140 C -1.039808 2.048781 1.355216 C -1.177673 -0.263338 2.134784 O -0.711369 -0.062692 -0.763615 N 2.708498 0.015295 1.134341 C 3.748759 0.014743 1.681135 Fe 0.932503 0.012081 0.178809 H -0.046583 1.547741 3.812815 H 1.264350 2.032525 2.689379 H 1.196988 0.370421 3.265994 H 2.356916 -2.915565 1.035361 H 1.287914 -3.672844 2.255939 H 0.147678 -1.526407 3.272315 H -1.208050 -2.372529 2.534948 H -0.529142 -3.763232 0.687618 H -1.131670 -2.269609 -0.073943 H 0.064174 -3.924472 -1.557293 H 1.572551 -3.570240 -0.759111 H 1.215649 -2.461564 -2.994690 H -0.191916 -1.605428 -2.328903 H 3.410423 -1.597458 -2.637360 H 3.207905 -2.060661 -0.916768 H 3.688407 -0.414031 -1.314209 H 2.410415 2.968025 0.924806 H 2.832035 3.712847 -0.647394 H 3.100984 1.530931 -2.114634 H 1.757746 2.383683 -2.868881 H 0.533441 3.768091 -1.303867 H -0.415723 2.277552 -1.406034 H 2.101214 -2.103145 2.576150 H -1.882987 -0.371574 1.304584 H -1.763635 -0.024213 3.041443 H -1.876733 1.694365 0.737894 H -1.516046 2.511354 2.239155 H -1.015653 3.939080 0.419105 H 0.484424 3.595800 1.236256 H 0.344907 0.363864 -2.763015 H 1.876662 0.042777 -3.614713 C -3.087346 -0.392536 -1.844496 C -3.478121 0.963783 -1.651040 C -4.249279 1.323463 -0.579859 C -4.724413 0.320214 0.416830 C -4.322150 -1.086287 0.124070 C -3.550332 -1.404776 -0.957143 H -3.139698 1.720660 -2.362746 H -4.534379 2.367864 -0.429534 H -4.379779 0.606950 1.436283 H -4.663350 -1.866461 0.809404 H -3.271841 -2.443476 -1.146465 H -2.493708 -0.664701 -2.716319 H -1.349187 0.616360 -0.523650 H -5.828821 0.385497 0.523734 H 3.569821 2.160168 -0.125656 FeIIIOH_CHD_NCS_CROSSED 69 Sum of electronic and thermal Free Energies= -2833.557951 N 0.445652 -1.855885 1.356070 N 1.145037 0.981406 1.973546 N 0.990646 1.940484 -1.233501 N -0.364809 -0.680466 -1.674443 C 2.598833 0.970196 2.226878 C 1.394421 -2.940658 1.051803 C 0.682725 -1.375850 2.741575 C -0.949074 -2.312900 1.144015 C -1.309506 -2.658789 -0.310449 C -1.546606 -1.500177 -1.284729 C 0.546471 -1.445688 -2.546185 C 2.402165 2.227235 -1.552085 C -0.831118 0.566136 -2.340582 C 0.261594 1.624964 -2.490639 C 0.398826 3.080408 -0.494456 C 0.980698 3.328673 0.907500 C 0.610739 2.372366 2.048877 C 0.419529 0.115302 2.946735 O -1.135870 0.560088 0.600275 N 2.423574 -0.515247 -0.388880 C 3.514143 -0.902335 -0.640781 S 5.004048 -1.431972 -0.981381 Fe 0.599888 0.077371 0.096904 H 2.820189 1.381986 3.227321 H 3.116690 1.567881 1.469254 H 2.988705 -0.049773 2.158422 H 1.333789 -3.226625 -0.003995 H 1.189722 -3.833952 1.672146 H 1.727242 -1.599509 2.994939 H 0.065813 -1.938728 3.465964 H -1.129132 -3.210120 1.769379 H -1.617220 -1.519617 1.496530 H -2.272542 -3.192703 -0.263952 H -0.603167 -3.391966 -0.727788 H -2.004715 -1.898911 -2.209577 H -2.257581 -0.810718 -0.824395 H 0.023393 -1.766960 -3.464150 H 0.917823 -2.327925 -2.014556 H 1.415666 -0.837823 -2.815539 H 2.993443 2.335697 -0.636568 H 2.493877 3.155650 -2.146594 H 1.001674 1.276768 -3.222338 H -0.191861 2.534168 -2.924877 H 0.532521 4.004692 -1.090403 H -0.688535 2.926872 -0.428659 H 2.420417 -2.605597 1.238315 H -0.647127 0.324475 2.821139 H 0.707760 0.387800 3.978497 H -0.479706 2.291757 2.114538 H 0.957495 2.819679 2.998776 H 0.603380 4.314906 1.222612 H 2.071516 3.454843 0.846230 H -1.667862 0.953461 -1.749728 H -1.230815 0.331491 -3.344201 C -3.819031 0.808519 1.161378 C -4.180190 -0.555275 1.342430 C -4.754937 -1.269552 0.328017 C -5.029333 -0.660612 -1.007694 C -4.643560 0.777532 -1.121897 C -4.079896 1.457745 -0.076871 H -3.988778 -1.031757 2.306776 H -5.025877 -2.318441 0.474885 H -4.523309 -1.252533 -1.803520 H -4.828677 1.281321 -2.074182 H -3.814308 2.512097 -0.192494 H -3.387872 1.368453 1.991549 H -1.436209 1.439974 0.345071 H -6.101980 -0.788622 -1.271270 H 2.832298 1.394764 -2.118210 FeIIIOH_CHD_OH_CROSSE 68 Sum of electronic and thermal Free Energies= -2418.422176 N 0.339594 2.268677 -0.783494 N 1.397631 -0.292359 -1.981216 N 1.720243 -1.659347 1.066679 N 0.037734 0.620926 2.109339 C 2.784782 -0.010300 -2.370975 C 1.177279 3.410975 -0.382299 C 0.501265 2.049069 -2.245939 C -1.068693 2.499769 -0.385996 C -1.330041 2.575501 1.131868 C -1.277188 1.299091 1.988885 C 0.933870 1.373891 2.998430 C 3.182191 -1.770218 1.190121 C -0.137678 -0.779162 2.567362 C 1.125295 -1.631231 2.426480 C 1.175134 -2.748729 0.224588 C 1.644237 -2.747061 -1.242160 C 1.049073 -1.716335 -2.211929 C 0.436587 0.586408 -2.687688 O -0.724991 -0.583525 -0.290000 O 2.754009 1.031763 0.519159 H 2.756468 1.877969 0.981858 Fe 1.048611 0.288218 0.131939 H 2.930151 -0.129583 -3.461893 H 3.462004 -0.694396 -1.846294 H 3.060415 1.003537 -2.061775 H 1.136772 3.562876 0.702513 H 0.846065 4.345766 -0.873762 H 1.474803 2.468287 -2.531793 H -0.257354 2.619769 -2.812824 H -1.417633 3.452557 -0.832486 H -1.687645 1.714134 -0.843680 H -2.358750 2.956262 1.240780 H -0.697558 3.355838 1.579915 H -1.646584 1.554797 3.001087 H -1.994255 0.563981 1.598748 H 0.562117 1.373832 4.040544 H 1.008508 2.414204 2.658921 H 1.942254 0.947704 2.962549 H 3.655132 -1.731892 0.203241 H 3.471836 -2.717001 1.686673 H 1.894284 -1.248590 3.110726 H 0.890160 -2.655296 2.772883 H 1.457889 -3.723084 0.673228 H 0.082493 -2.671917 0.257443 H 2.218979 3.204953 -0.650348 H -0.562429 0.189352 -2.486797 H 0.604132 0.549751 -3.782271 H -0.041215 -1.784279 -2.163896 H 1.349905 -1.995093 -3.241431 H 1.356774 -3.729899 -1.651415 H 2.743407 -2.737216 -1.293938 H -0.939225 -1.215806 1.965769 H -0.454676 -0.803770 3.628429 C -2.553704 -1.793628 -0.832303 C -3.141500 -0.871943 -1.761125 C -4.157166 -0.051716 -1.378860 C -4.729042 -0.092259 -0.000727 C -4.153053 -1.150907 0.879680 C -3.134476 -1.953511 0.468813 H -2.745048 -0.824695 -2.777585 H -4.584440 0.664869 -2.085331 H -4.603327 0.902123 0.482568 H -4.577021 -1.265169 1.880851 H -2.731851 -2.721639 1.132543 H -1.851124 -2.540553 -1.194478 H -1.404310 0.061919 -0.074015 H -5.832875 -0.195335 -0.048774 H 3.557297 -0.910337 1.753294 FeIIIOH_CHD_NH2_CROSSED 69 Sum of electronic and thermal Free Energies= -2398.528803 N 0.418932 2.360666 -0.512463 N 1.491279 -0.077270 -1.960611 N 1.611958 -1.824181 0.931959 N -0.096529 0.387701 2.150300 C 2.897644 0.198904 -2.280462 C 1.209418 3.464372 0.056942 C 0.663087 2.304742 -1.977954 C -1.014391 2.544093 -0.179267 C -1.368956 2.465827 1.319287 C -1.390551 1.104562 2.035317 C 0.740371 1.011048 3.187226 C 3.050239 -2.062814 1.130615 C -0.315848 -1.053552 2.422195 C 0.938700 -1.912461 2.251936 C 1.063372 -2.770460 -0.066630 C 1.619387 -2.610762 -1.494839 C 1.114000 -1.453582 -2.369181 C 0.583160 0.908074 -2.594068 O -0.728192 -0.494174 -0.423858 Fe 1.078896 0.275332 0.209025 H 3.071917 0.199251 -3.373854 H 3.538754 -0.566334 -1.825157 H 3.197240 1.162201 -1.853225 H 1.155645 3.459243 1.151729 H 0.851807 4.446403 -0.307997 H 1.664087 2.719231 -2.156162 H -0.042592 2.964665 -2.516770 H -1.340696 3.538171 -0.546135 H -1.594715 1.805644 -0.747981 H -2.395811 2.857245 1.406509 H -0.751709 3.176719 1.887632 H -1.812793 1.259546 3.047411 H -2.107347 0.435952 1.536313 H 0.297886 0.875440 4.192853 H 0.835725 2.085792 2.989070 H 1.752325 0.595668 3.146090 H 3.595510 -1.950457 0.186359 H 3.238132 -3.081774 1.522003 H 1.676073 -1.613136 3.008245 H 0.669687 -2.961431 2.482059 H 1.273190 -3.806780 0.269254 H -0.023436 -2.637620 -0.083306 H 2.260628 3.340856 -0.224792 H -0.432816 0.520004 -2.482203 H 0.798915 0.997728 -3.677178 H 0.022197 -1.486980 -2.392984 H 1.465074 -1.626361 -3.405991 H 1.331780 -3.527872 -2.035610 H 2.719683 -2.631660 -1.483642 H -1.093830 -1.403741 1.738603 H -0.688872 -1.200368 3.455279 C -2.485462 -1.528455 -1.231271 C -3.119949 -0.424460 -1.898143 C -4.156537 0.236371 -1.319299 C -4.712840 -0.168120 0.006499 C -4.096174 -1.398499 0.586802 C -3.058259 -2.036322 -0.014730 H -2.737739 -0.109469 -2.871581 H -4.615971 1.091434 -1.822410 H -4.612285 0.675008 0.725427 H -4.509363 -1.779532 1.524568 H -2.627066 -2.935686 0.430636 H -1.792777 -2.156265 -1.786604 H -1.398767 0.051147 -0.004132 H -5.813176 -0.291219 -0.064110 H 3.443675 -1.314515 1.826450 N 2.814005 0.908280 0.853604 H 3.001469 1.902000 0.982049 H 3.664618 0.519191 0.444143 FeIIIOH_CHD_N3_CROSSED 69 Sum of electronic and thermal Free Energies= -2506.742005 N 0.036274 -1.448285 1.794466 N 0.756878 1.471630 1.709224 N 1.711883 1.246913 -1.523266 N 0.329249 -1.408598 -1.537216 C 2.029073 1.614144 2.435170 C 0.938358 -2.549163 2.177718 C -0.125909 -0.533662 2.955342 C -1.256292 -1.986600 1.308798 C -1.175563 -2.822076 0.017683 C -0.966325 -2.115349 -1.328836 C 1.404756 -2.390192 -1.766066 C 3.162839 1.496235 -1.450992 C 0.216621 -0.453144 -2.673129 C 1.399855 0.511137 -2.774794 C 0.967705 2.529217 -1.424317 C 1.120361 3.278490 -0.089178 C 0.331447 2.773817 1.125686 C -0.315180 0.938255 2.588260 O -0.889119 0.649965 -0.197144 N 2.635899 -0.699867 0.611668 N 3.605282 -1.188384 0.116145 N 4.558494 -1.660598 -0.338783 Fe 0.821880 -0.065176 0.134390 H 1.921798 2.318406 3.280631 H 2.805809 1.984453 1.756679 H 2.366891 0.641050 2.805708 H 1.160971 -3.188344 1.316501 H 0.489107 -3.172591 2.974051 H 0.769509 -0.638669 3.581531 H -0.978921 -0.848049 3.584358 H -1.697634 -2.627655 2.097570 H -1.946267 -1.142370 1.174454 H -2.146431 -3.335271 -0.075660 H -0.443397 -3.633762 0.136540 H -1.087602 -2.863344 -2.134047 H -1.778262 -1.393178 -1.494006 H 1.176207 -3.025291 -2.640696 H 1.524364 -3.029160 -0.883905 H 2.360303 -1.886984 -1.943058 H 3.440873 1.877510 -0.462531 H 3.480007 2.228611 -2.217517 H 2.298885 -0.049437 -3.062520 H 1.200436 1.212156 -3.605895 H 1.314559 3.197579 -2.237473 H -0.092671 2.310224 -1.594316 H 1.890463 -2.136085 2.526040 H -1.259108 1.064818 2.050848 H -0.372048 1.525926 3.524043 H -0.717832 2.663177 0.836934 H 0.380053 3.542310 1.920693 H 0.746557 4.299169 -0.273049 H 2.183237 3.413776 0.161900 H -0.708332 0.115263 -2.532790 H 0.130809 -1.004009 -3.628075 C -3.276119 1.680656 -0.541347 C -3.777297 1.314270 0.740386 C -4.548692 0.197599 0.897722 C -4.915553 -0.675295 -0.256951 C -4.381663 -0.218440 -1.574513 C -3.611398 0.906090 -1.688850 H -3.527814 1.934637 1.604101 H -4.920078 -0.083389 1.886691 H -4.590604 -1.721051 -0.059928 H -4.625713 -0.813815 -2.458144 H -3.232379 1.214904 -2.666105 H -2.687322 2.589719 -0.656061 H -1.546436 0.005550 -0.475384 H -6.020697 -0.784059 -0.313634 H 3.718931 0.566508 -1.613873 FeIIIOH_CHD_OOCCF3_CROSSED 73 Sum of electronic and thermal Free Energies= -2868.489967 N 0.131641 0.715868 -2.072709 N -0.467860 -1.642275 -0.374124 N 0.390341 -0.118556 2.428758 N 0.214905 2.353959 0.779435 C 0.700910 -2.527651 -0.572333 C 1.432452 1.050404 -2.678878 C -0.353086 -0.568431 -2.642752 C -0.845523 1.813719 -2.280586 C -0.506566 3.131540 -1.568944 C -0.701778 3.193472 -0.051197 C 1.591469 2.887846 0.730113 C 1.608960 -0.837523 2.844363 C -0.297245 2.301809 2.180466 C 0.397035 1.241804 3.030870 C -0.815820 -0.896359 2.802330 C -0.963117 -2.248442 2.084482 C -1.399495 -2.259357 0.615056 C -1.175606 -1.402797 -1.665967 O -1.719633 0.670631 0.318090 C 3.276532 -0.030288 0.251846 C 4.054028 -1.215371 -0.397936 O 2.036409 -0.052539 -0.031996 O 3.900955 0.728348 0.977316 F 3.784677 -2.352723 0.279345 F 3.692446 -1.422786 -1.680895 F 5.374030 -1.029504 -0.373960 Fe 0.102020 0.327348 0.190351 H 0.364976 -3.514010 -0.934162 H 1.241963 -2.653443 0.369055 H 1.393767 -2.087149 -1.290406 H 1.850386 1.954752 -2.223425 H 1.332272 1.221592 -3.767154 H 0.523887 -1.141055 -2.970383 H -0.961465 -0.394076 -3.548656 H -0.928357 2.014480 -3.366835 H -1.820129 1.457641 -1.927947 H -1.196089 3.886830 -1.979871 H 0.495570 3.484749 -1.854645 H -0.582466 4.240369 0.281752 H -1.720964 2.875627 0.187208 H 1.609621 3.923699 1.110531 H 1.954454 2.881859 -0.302704 H 2.273408 2.261111 1.309064 H 1.737817 -1.760021 2.267941 H 1.571771 -1.096074 3.918998 H 1.445657 1.526892 3.183112 H -0.070274 1.233520 4.032288 H -0.793146 -1.089608 3.892502 H -1.695959 -0.268888 2.611500 H 2.141399 0.236542 -2.500745 H -2.110665 -0.882346 -1.437982 H -1.430851 -2.369389 -2.135924 H -2.373497 -1.763817 0.518694 H -1.575450 -3.305462 0.307621 H -1.750004 -2.800919 2.622393 H -0.054257 -2.852737 2.218469 H -1.370051 2.095090 2.115395 H -0.165190 3.287805 2.660792 C -4.535399 0.961887 0.033549 C -4.804337 -0.165747 0.858020 C -5.007735 -1.407140 0.313421 C -4.967677 -1.636355 -1.164315 C -4.698609 -0.404041 -1.969095 C -4.500984 0.815268 -1.380902 H -4.836928 -0.035963 1.943101 H -5.204778 -2.267307 0.958590 H -4.215765 -2.421049 -1.407605 H -4.658736 -0.505388 -3.056898 H -4.303315 1.693414 -2.000373 H -4.372820 1.941303 0.484642 H -2.328187 -0.003641 0.639006 H -5.914918 -2.112190 -1.500819 H 2.486842 -0.210417 2.663671 FeIIIOH_CHD_thiolate_CROSSED 69 Sum of electronic and thermal Free Energies= -2779.412628 C -3.297684 -0.061484 1.294888 C -3.658415 -1.353259 0.796175 C -4.383413 -1.481008 -0.350039 C -4.857229 -0.293176 -1.120679 C -4.519963 1.023063 -0.501439 C -3.791472 1.114032 0.645780 H -3.325623 -2.240418 1.339346 H -4.639603 -2.471889 -0.734439 H -4.450165 -0.333660 -2.155466 H -4.879101 1.926658 -1.001221 H -3.558284 2.090995 1.074912 H -2.830409 0.021539 2.273478 H -1.616533 -0.126962 -0.326076 H -5.951832 -0.363944 -1.293757 Fe 0.880450 0.085373 0.063416 O -1.107045 0.020074 0.476323 N 1.193605 -1.709715 1.503828 C 1.164337 -1.050928 2.835197 H 0.740580 -1.731949 3.597031 H 2.206548 -0.872820 3.130770 C 0.393916 0.263406 2.890215 H -0.663038 0.072868 2.688442 H 0.474948 0.672140 3.915219 N 0.844389 1.278516 1.899495 C -0.179992 2.361125 1.839636 H -0.087211 2.975245 2.755882 H -1.153959 1.866545 1.867073 C -0.161127 3.295733 0.626115 H 0.774771 3.872326 0.586841 H -0.942057 4.047011 0.829335 C -0.492507 2.700871 -0.752244 H -1.386327 2.073537 -0.670199 H -0.727176 3.533847 -1.443819 N 0.596627 1.883705 -1.348699 C 0.200969 1.237498 -2.630477 H -0.550686 1.853121 -3.156951 H 1.084258 1.221208 -3.276711 C -0.364857 -0.183236 -2.521995 H -1.383709 -0.130561 -2.119642 H -0.470133 -0.584591 -3.546840 N 0.402893 -1.136992 -1.673516 C -0.479532 -2.293682 -1.319977 H -0.593367 -2.928868 -2.218217 H -1.475807 -1.897176 -1.096005 C -0.052252 -3.189469 -0.148660 H 0.879509 -3.722571 -0.387902 H -0.819783 -3.979748 -0.105816 C 0.020799 -2.588393 1.265783 H -0.879652 -1.995671 1.453937 H 0.047549 -3.424097 1.993134 S 3.159151 -0.035890 -0.575888 C 2.173218 1.815042 2.228089 H 2.173562 2.322375 3.211124 H 2.484568 2.530197 1.457435 H 2.914494 1.006746 2.239846 C 1.767741 2.747567 -1.606590 H 1.494657 3.582898 -2.278558 H 2.575952 2.161138 -2.051284 H 2.157659 3.160696 -0.671193 C 1.649721 -1.636630 -2.320566 H 1.425881 -1.928195 -3.365088 H 1.935976 -2.550470 -1.785860 C 2.435477 -2.500984 1.420203 H 2.561266 -2.930809 0.422045 H 3.300736 -1.853425 1.592023 H 2.425139 -3.318064 2.167313 C 2.839488 -0.681101 -2.273225 H 2.712737 0.148890 -2.984695 H 3.725970 -1.238673 -2.615536 FeIIIOH_CHD_carboxylate_tethered_CROSSED 68 Sum of electronic and thermal Free Energies= -2530.519585 Fe -0.769610 0.127137 0.038632 O 1.045984 0.350067 0.586474 N -0.461096 -1.801358 -1.077849 C 0.122560 -1.378670 -2.382105 C 0.776559 0.007036 -2.366393 N -0.119185 1.064293 -1.839868 C 0.653971 2.290872 -1.510439 C -0.053714 3.326128 -0.626634 C -0.327826 2.967729 0.844320 N -1.422887 1.991046 1.078867 C -1.527859 1.603547 2.512556 C -0.734523 0.347910 2.882192 N -1.043767 -0.808532 2.002531 C -0.048892 -1.894257 2.199797 C -0.018854 -3.007096 1.140521 C 0.435079 -2.684990 -0.294711 C -1.807708 -2.368125 -1.268972 C -2.906949 -1.294550 -1.249618 O -2.601255 -0.210114 -0.606993 C -1.209708 1.364900 -2.781009 C -2.719626 2.516580 0.618247 C -2.416049 -1.295657 2.215188 O -3.988855 -1.521083 -1.772826 H 0.869228 -2.114246 -2.727723 H -0.681682 -1.390656 -3.129687 H 1.669136 -0.002546 -1.731271 H 1.107841 0.247700 -3.394393 H 0.958500 2.781300 -2.454973 H 1.559663 1.957903 -0.996898 H -0.967746 3.699962 -1.112280 H 0.621873 4.196885 -0.599937 H 0.584229 2.547373 1.287025 H -0.566658 3.903380 1.387787 H -1.198480 2.430667 3.166411 H -2.590557 1.443847 2.737359 H 0.337402 0.546270 2.779936 H -0.943113 0.097105 3.939522 H -0.227277 -2.366559 3.184868 H 0.936203 -1.417755 2.252739 H -0.980950 -3.540836 1.122136 H 0.699316 -3.753478 1.517027 H 1.429739 -2.213142 -0.271610 H 0.570239 -3.642795 -0.832875 H -2.047507 -3.050666 -0.443422 H -1.886392 -2.965615 -2.191691 H -0.810727 1.785222 -3.722484 H -1.903631 2.085803 -2.335550 H -1.786564 0.463324 -3.010173 H -3.002568 3.430814 1.173293 H -3.489862 1.748460 0.748774 H -2.681625 2.752400 -0.450205 H -2.571713 -1.592961 3.268503 H -2.613420 -2.162474 1.575674 H -3.141334 -0.522907 1.939958 C 3.728525 -0.681990 1.462629 C 4.312652 -1.443022 0.489445 H 4.488089 -2.509691 0.651086 C 3.475073 0.704798 1.246764 C 4.726884 -0.858273 -0.817654 C 4.513354 0.611636 -0.940823 C 3.919183 1.337562 0.050690 H 1.552017 -0.463527 0.479890 H 5.787185 -1.111656 -1.030641 H 3.027265 1.301047 2.040441 H 4.193874 -1.380668 -1.644381 H 3.432714 -1.134434 2.411977 H 4.839411 1.097876 -1.863893 H 3.766532 2.412206 -0.067703 FeIIIOH_CHD_carboxylate_untethered_CROSSED 73 Sum of electronic and thermal Free Energies= -2570.967220 Fe -0.639917 -0.005986 -0.004726 O -2.457094 -0.644650 0.050369 C -3.642521 -0.847319 -0.429882 O -3.971661 -0.685989 -1.605099 C -4.657474 -1.296477 0.611690 O 1.110753 0.651392 0.163479 H -5.624748 -1.520333 0.143684 H -4.287671 -2.181680 1.151270 H -4.785778 -0.494865 1.356359 N -1.313216 1.948444 -0.970570 N -0.700831 0.700978 2.069446 N -0.081446 -2.019137 0.942288 N 0.003837 -0.538229 -2.020457 C -0.534174 3.011427 -0.287936 C -0.786497 3.134353 1.224917 C -0.164301 2.087759 2.158137 C 0.236834 -0.245465 2.727747 C -0.045355 -1.710437 2.395072 C 1.252768 -2.376954 0.406158 C 1.317753 -2.569138 -1.119939 C 1.258608 -1.341636 -2.040732 C 0.233661 0.802013 -2.626300 C -0.921262 1.776952 -2.391939 C -2.048367 0.618030 2.655421 C -1.046657 -3.106084 0.707210 C -1.071052 -1.267822 -2.722968 C -2.754925 2.245562 -0.900361 H 0.529332 2.809462 -0.459838 H -0.778752 3.984431 -0.759265 H -1.861267 3.251528 1.429888 H -0.339335 4.094951 1.529534 H -0.278464 2.435994 3.202399 H 0.906865 2.025149 1.946032 H 1.244104 0.020598 2.394616 H 0.195916 -0.122295 3.826375 H -1.018466 -1.997076 2.814524 H 0.707256 -2.335667 2.910135 H 1.960776 -1.599380 0.721562 H 1.588998 -3.321309 0.878706 H 2.292622 -3.039161 -1.328464 H 0.576774 -3.316415 -1.438468 H 1.438210 -1.678389 -3.078487 H 2.102257 -0.672831 -1.816172 H 0.392317 0.703074 -3.716154 H 1.154502 1.208381 -2.194602 H -1.806081 1.418258 -2.933130 H -0.650649 2.747785 -2.847136 H -2.025864 0.880988 3.728772 H -2.725105 1.303785 2.133686 H -2.453076 -0.390118 2.528095 H -0.712838 -4.048100 1.182384 H -2.020604 -2.816690 1.112386 H -1.182728 -3.282928 -0.365013 H -0.816843 -1.393193 -3.791168 H -1.195808 -2.259232 -2.273468 H -2.029114 -0.750935 -2.612921 H -3.313134 1.485718 -1.454814 H -3.104510 2.220322 0.137734 H -2.975708 3.245067 -1.321793 C 3.915491 0.608332 1.513711 C 4.634218 -0.510925 1.201332 C 3.558104 1.551818 0.508586 C 5.091341 -0.790849 -0.193321 C 4.700678 0.248341 -1.192924 C 3.981086 1.356207 -0.837457 H 1.770269 0.194514 -0.366978 H 6.194089 -0.933797 -0.208940 H 3.011268 2.454453 0.777942 H 4.724109 -1.788825 -0.520140 H 3.597286 0.785601 2.543618 H 4.894740 -1.235345 1.977423 H 3.709836 2.099063 -1.591672 H 5.011276 0.100575 -2.230534 3. Transition state structures for (L)(TMC)FeIIIOH/2F-CHD systems ('crossed' set, antiferromagnetically coupled reactants) FeIIIOH_2F-CHD_Br_CROSSED 67 Sum of electronic and thermal Free Energies= -5114.9124160 N -0.455978 1.854740 1.566459 N -0.089027 -1.130673 1.796789 N -0.919214 -1.586383 -1.403843 N -0.588178 1.393444 -1.774526 C -1.241950 -1.655152 2.557844 C -1.641031 2.686386 1.878874 C -0.026677 1.169099 2.823579 C 0.617690 2.724217 1.007075 C 0.306588 3.357622 -0.360339 C 0.415644 2.487339 -1.618646 C -1.889563 1.956368 -2.189990 C -2.176988 -2.366542 -1.337400 C -0.093889 0.396566 -2.768213 C -0.865847 -0.918315 -2.739360 C 0.216821 -2.525418 -1.195185 C 0.319595 -3.133455 0.214019 C 0.794502 -2.260615 1.382364 C 0.693706 -0.158723 2.612871 O 1.359116 0.129330 -0.256643 Br -3.212899 0.167170 0.434144 Fe -0.670921 0.187107 0.081459 H -0.897766 -2.196203 3.457048 H -1.825311 -2.335018 1.926941 H -1.910387 -0.839647 2.850286 H -2.063301 3.116339 0.964949 H -1.362024 3.502185 2.569575 H -0.930257 1.004439 3.423596 H 0.625576 1.834163 3.416328 H 0.812349 3.538599 1.729141 H 1.528679 2.123121 0.944356 H 1.051795 4.157795 -0.497256 H -0.660734 3.880230 -0.331669 H 0.349188 3.145236 -2.503790 H 1.400641 2.017776 -1.642197 H -1.792296 2.486619 -3.153759 H -2.252321 2.654498 -1.426875 H -2.637708 1.162275 -2.278030 H -2.326973 -2.777053 -0.333821 H -2.149680 -3.195870 -2.067214 H -1.902501 -0.737271 -3.049572 H -0.431539 -1.599102 -3.492710 H 0.113050 -3.360569 -1.913130 H 1.153627 -2.027790 -1.476542 H -2.417867 2.065419 2.333412 H 1.638562 0.009821 2.091381 H 0.927434 -0.591474 3.602336 H 1.781842 -1.849281 1.150190 H 0.946291 -2.917538 2.257879 H 1.066831 -3.938528 0.137020 H -0.621114 -3.640096 0.472804 H 0.960600 0.214659 -2.547249 H -0.156498 0.816765 -3.788300 C 3.379859 0.718337 -0.392262 C 3.647025 0.156162 -1.699107 C 4.152956 -1.091031 -1.824053 C 4.417907 -1.931327 -0.615059 C 4.450978 -1.184391 0.680446 C 3.932164 0.061962 0.770572 H 3.409326 0.747902 -2.585192 H 4.340872 -1.561454 -2.791461 F 3.396818 -2.897580 -0.532396 H 4.858704 -1.721517 1.539269 H 3.915778 0.586823 1.727679 H 3.141453 1.777430 -0.323000 H 1.664337 -0.770181 -0.407626 F 5.562586 -2.659723 -0.778016 H -3.029449 -1.716871 -1.551206 FeIIIOH_2F-CHD_Cl_CROSSED 67 Sum of electronic and thermal Free Energies= -3001.111113 N -1.996761 -1.625916 -1.069942 N -1.247476 1.213401 -1.780118 N -0.422666 1.872197 1.371548 N -0.537325 -1.096796 1.886310 C -2.507140 1.951906 -1.996086 C -3.336892 -2.141621 -0.709224 C -2.068149 -1.075840 -2.458663 C -0.994005 -2.720482 -0.942333 C -0.772645 -3.245397 0.486218 C 0.057745 -2.393298 1.452498 C -1.622485 -1.331802 2.860719 C -1.439218 2.871370 1.777303 C 0.521309 -0.230635 2.476800 C 0.107271 1.233345 2.614836 C 0.633066 2.571633 0.588619 C 0.177313 3.116336 -0.774383 C -0.075882 2.126903 -1.916665 C -1.114275 0.082772 -2.742070 O 0.741051 -0.292393 -0.503299 Cl -3.391205 0.598356 0.885974 Fe -1.188993 0.085688 0.120441 H -2.535679 2.384206 -3.012063 H -2.595800 2.756494 -1.257991 H -3.365871 1.289702 -1.847927 H -3.360508 -2.455221 0.338991 H -3.600953 -3.001208 -1.351021 H -3.100787 -0.742126 -2.619118 H -1.880112 -1.874909 -3.196926 H -1.319580 -3.565096 -1.577627 H -0.047102 -2.354070 -1.346445 H -0.213450 -4.188709 0.376530 H -1.728279 -3.539838 0.944152 H 0.274868 -2.994957 2.354016 H 1.013673 -2.159496 0.980166 H -1.234940 -1.854981 3.752834 H -2.411346 -1.936614 2.400173 H -2.080848 -0.382535 3.154471 H -1.943437 3.289580 0.900665 H -0.963105 3.690716 2.345933 H -0.681125 1.307528 3.373786 H 0.967103 1.805216 3.005484 H 1.003395 3.423478 1.189913 H 1.496180 1.906316 0.466193 H -4.078795 -1.346687 -0.823909 H -0.079289 -0.261786 -2.689834 H -1.292454 0.436383 -3.773824 H 0.806320 1.495075 -2.028039 H -0.193361 2.699386 -2.855042 H 0.994004 3.766339 -1.127962 H -0.681178 3.791577 -0.645569 H 1.423350 -0.321536 1.864205 H 0.797273 -0.602857 3.480370 C 2.274946 -1.110166 -1.645235 C 2.895943 -1.965959 -0.654809 C 3.859535 -1.482239 0.160447 C 4.239581 -0.038046 0.083449 C 3.925084 0.624319 -1.219988 C 2.963483 0.110335 -2.018146 H 2.562408 -3.001699 -0.569397 H 4.339886 -2.077207 0.939674 F 3.509373 0.647110 1.090731 H 4.453987 1.553580 -1.440725 H 2.681103 0.615168 -2.943625 H 1.610296 -1.567306 -2.376377 H 1.407568 0.166649 0.019814 F 5.544090 0.146109 0.425494 H -2.206613 2.390857 2.389072 FeIIIOH_2F-CHD_CN_CROSSED 68 Sum of electronic and thermal Free Energies= -2633.757972 N 1.275428 1.533104 -1.298584 N 1.047000 -1.446093 -1.585087 N 0.623963 -1.789125 1.728433 N 0.175522 1.174557 1.831941 C 2.416696 -1.945205 -1.814816 C 2.542304 2.271630 -1.101422 C 1.339766 0.835267 -2.618580 C 0.141767 2.491521 -1.214329 C -0.089873 3.130946 0.166363 C -0.668339 2.288171 1.311923 C 1.277604 1.711176 2.653774 C 1.848336 -2.508166 2.144160 C -0.664157 0.219561 2.608200 C 0.052353 -1.091854 2.922264 C -0.344856 -2.742016 1.118180 C 0.111924 -3.404750 -0.193293 C 0.081962 -2.578441 -1.485748 C 0.620307 -0.510523 -2.665435 O -1.076664 -0.156276 -0.313399 C 2.961355 -0.062668 0.694296 N 4.091817 -0.076953 0.987011 Fe 0.880629 -0.183669 0.207710 H 2.474693 -2.507996 -2.763054 H 2.718347 -2.600900 -0.990001 H 3.127276 -1.112347 -1.841493 H 2.580936 2.714364 -0.100967 H 2.643061 3.075364 -1.853066 H 2.400583 0.688239 -2.857285 H 0.931971 1.479534 -3.416912 H 0.323853 3.312016 -1.934089 H -0.771071 1.997059 -1.570346 H -0.827720 3.931708 0.000698 H 0.821833 3.649662 0.496301 H -0.898926 2.969529 2.151183 H -1.628910 1.864719 1.001262 H 0.882978 2.261615 3.526208 H 1.895199 2.387352 2.052253 H 1.929492 0.901831 2.997836 H 2.348075 -2.953240 1.277755 H 1.601134 -3.306885 2.865793 H 0.882000 -0.900497 3.613990 H -0.647884 -1.758460 3.454362 H -0.555930 -3.540707 1.853114 H -1.279098 -2.195447 0.955895 H 3.390189 1.585906 -1.184775 H -0.456510 -0.360936 -2.553272 H 0.796619 -0.968717 -3.655544 H -0.915605 -2.150650 -1.609646 H 0.253724 -3.258546 -2.339556 H -0.588812 -4.237279 -0.366574 H 1.090505 -3.889164 -0.060983 H -1.556927 0.021027 2.010028 H -0.990008 0.678287 3.559479 C -3.068135 -0.852625 -0.596671 C -3.231742 -0.362398 -1.947558 C -3.743879 0.867978 -2.175931 C -4.113471 1.761091 -1.033779 C -4.259018 1.073730 0.286785 C -3.731337 -0.156885 0.481383 H -2.910353 -0.991671 -2.779835 H -3.857075 1.288615 -3.177224 F -3.096762 2.729496 -0.903840 H -4.749506 1.642831 1.079130 H -3.791250 -0.636554 1.460124 H -2.796055 -1.895783 -0.451580 H -1.412700 0.715185 -0.545246 F -5.234879 2.481837 -1.328446 H 2.552628 -1.805671 2.599709 FeIIIOH_2F-CHD_NC_CROSSED 68 Sum of electronic and thermal Free Energies= -2633.7576264 N 1.439012 -1.259637 1.386624 N 0.458317 1.572553 1.506124 N 0.397178 1.756727 -1.815768 N 0.738024 -1.229259 -1.855095 C 1.630714 2.396630 1.861764 C 2.868315 -1.647599 1.379713 C 1.157562 -0.553669 2.675036 C 0.610398 -2.483762 1.208693 C 0.749831 -3.173207 -0.158177 C 0.124732 -2.507375 -1.389253 C 2.040574 -1.477564 -2.502489 C 1.459064 2.748000 -2.098037 C -0.200116 -0.526499 -2.775427 C 0.184568 0.927895 -3.043787 C -0.844699 2.457631 -1.381404 C -0.737728 3.231516 -0.056735 C -0.731845 2.433318 1.252244 C 0.151095 0.593162 2.585706 O -1.119342 -0.246811 0.013486 N 2.846775 0.689599 -0.399955 C 3.976489 0.970493 -0.565268 Fe 0.824637 0.253502 -0.234454 H 1.431005 2.983182 2.775746 H 1.868874 3.081520 1.040597 H 2.509246 1.762430 2.015928 H 3.156187 -2.053946 0.405303 H 3.063966 -2.407191 2.157935 H 2.112618 -0.159846 3.043634 H 0.805651 -1.268774 3.438462 H 0.897774 -3.214284 1.988449 H -0.440044 -2.238117 1.406824 H 0.235010 -4.142518 -0.059376 H 1.801313 -3.435145 -0.346823 H 0.149715 -3.227647 -2.227369 H -0.923672 -2.293489 -1.172061 H 1.917543 -2.117326 -3.394076 H 2.718113 -1.972115 -1.797824 H 2.510806 -0.531655 -2.789882 H 1.729046 3.295113 -1.189543 H 1.119857 3.467082 -2.864588 H 1.117671 0.956268 -3.619615 H -0.589754 1.383621 -3.684477 H -1.139281 3.167232 -2.176581 H -1.637860 1.708847 -1.301297 H 3.492415 -0.769066 1.560028 H -0.859632 0.207392 2.421122 H 0.126844 1.104674 3.565272 H -1.604050 1.775627 1.265740 H -0.838793 3.139056 2.096177 H -1.637969 3.865167 -0.007063 H 0.100855 3.942492 -0.088095 H -1.191093 -0.574824 -2.318324 H -0.257301 -1.057099 -3.743031 C -3.170245 -0.328073 -0.480052 C -3.692899 0.497552 0.587290 C -4.006530 -0.050282 1.782740 C -3.743196 -1.503146 2.022947 C -3.661665 -2.341334 0.786417 C -3.355205 -1.761850 -0.395478 H -3.812578 1.568725 0.415601 H -4.378424 0.529738 2.629570 F -2.484154 -1.599450 2.674286 H -3.785515 -3.418708 0.912222 H -3.225686 -2.365933 -1.295176 H -3.043211 0.117510 -1.465003 H -1.328652 -0.734595 0.818145 F -4.629207 -2.023737 2.913363 H 2.359570 2.235188 -2.446692 FeIIIOH_2F-CHD_NCS_CROSSED 69 Sum of electronic and thermal Free Energies= -3031.8930924 N -0.487428 1.803357 1.541775 N -0.051722 -1.143760 1.773982 N -0.757666 -1.583756 -1.451593 N -0.511323 1.377418 -1.785051 C -1.253881 -1.651547 2.464012 C -1.768976 2.504088 1.776717 C -0.052003 1.149618 2.815121 C 0.532264 2.759102 1.027500 C 0.225558 3.384269 -0.344721 C 0.418528 2.528643 -1.603964 C -1.854612 1.843940 -2.180551 C -2.049969 -2.301078 -1.377845 C 0.050910 0.424950 -2.784867 C -0.653238 -0.930425 -2.792292 C 0.346443 -2.548459 -1.203315 C 0.401431 -3.149498 0.212072 C 0.843412 -2.273787 1.392964 C 0.691232 -0.171056 2.623159 O 1.471845 0.139399 -0.238367 N -2.558053 0.053092 0.262117 C -3.727688 0.063698 0.454759 S -5.323661 0.083155 0.724687 Fe -0.538866 0.160743 0.042088 H -0.976528 -2.180902 3.392684 H -1.797797 -2.340600 1.808494 H -1.935439 -0.829186 2.703549 H -2.186955 2.873957 0.834919 H -1.624120 3.355690 2.464897 H -0.951361 0.981082 3.420180 H 0.589061 1.833542 3.397290 H 0.643454 3.577815 1.762511 H 1.487505 2.225503 0.991002 H 0.931159 4.223413 -0.454763 H -0.768098 3.856138 -0.340393 H 0.338187 3.185337 -2.489141 H 1.430594 2.115904 -1.601007 H -1.816106 2.373475 -3.148693 H -2.253854 2.522408 -1.418088 H -2.545512 0.997608 -2.253827 H -2.227955 -2.678103 -0.365764 H -2.062062 -3.150242 -2.084722 H -1.673180 -0.809252 -3.177916 H -0.132499 -1.591736 -3.506111 H 0.245998 -3.386895 -1.918455 H 1.301777 -2.069813 -1.455854 H -2.498566 1.811900 2.207881 H 1.650493 0.010897 2.132388 H 0.898185 -0.606298 3.617752 H 1.834947 -1.859156 1.183740 H 0.969947 -2.928782 2.274327 H 1.147763 -3.957859 0.160625 H -0.547783 -3.654851 0.442394 H 1.108176 0.292570 -2.541312 H -0.010233 0.858803 -3.799554 C 3.444395 0.835788 -0.280710 C 3.795946 0.312407 -1.584306 C 4.342993 -0.917565 -1.707351 C 4.560514 -1.775312 -0.501240 C 4.533952 -1.048173 0.805310 C 3.976474 0.181068 0.893657 H 3.583763 0.916096 -2.468904 H 4.593601 -1.363579 -2.672065 F 3.534361 -2.744089 -0.476495 H 4.925812 -1.587627 1.670004 H 3.908013 0.691389 1.856265 H 3.159589 1.882984 -0.203679 H 1.820191 -0.739099 -0.422787 F 5.709765 -2.502012 -0.625965 H -2.869457 -1.618831 -1.620341 FeIIIOH_2F-CHD_OH_CROSSED 68 Sum of electronic and thermal Free Energies= -2616.757345 N 0.170583 2.324324 -0.466104 N 1.062586 -0.124719 -1.922000 N 1.743642 -1.692597 0.910070 N 0.224462 0.493512 2.328234 C 2.407089 0.222406 -2.421681 C 1.092555 3.425316 -0.123504 C 0.107521 2.211580 -1.953712 C -1.156970 2.586644 0.148699 C -1.202717 2.536856 1.685429 C -1.091633 1.182106 2.398304 C 1.210645 1.166323 3.191299 C 3.217893 -1.786219 0.863677 C 0.080817 -0.940527 2.691734 C 1.306912 -1.783496 2.336895 C 1.125009 -2.742005 0.058711 C 1.425915 -2.630235 -1.444714 C 0.714731 -1.534825 -2.246604 C 0.026224 0.781380 -2.486674 O -1.000847 -0.518169 0.012744 O 2.673882 1.055852 0.580333 H 2.825403 1.932785 0.949786 Fe 0.978025 0.270954 0.237782 H 2.439540 0.182992 -3.525347 H 3.144115 -0.480981 -2.018584 H 2.692954 1.219634 -2.071630 H 1.214659 3.503610 0.962419 H 0.710535 4.391980 -0.499835 H 1.006893 2.693158 -2.357911 H -0.750762 2.780813 -2.351055 H -1.495776 3.592951 -0.165907 H -1.893014 1.892985 -0.278905 H -2.191278 2.935255 1.966054 H -0.485479 3.256761 2.107443 H -1.355726 1.330731 3.462645 H -1.833115 0.502022 1.974126 H 0.921889 1.092621 4.255801 H 1.277896 2.226702 2.921374 H 2.204072 0.733042 3.039383 H 3.578314 -1.670802 -0.163495 H 3.559862 -2.762136 1.253855 H 2.155556 -1.465871 2.955627 H 1.101414 -2.833915 2.607538 H 1.472602 -3.731853 0.410894 H 0.042842 -2.701251 0.217929 H 2.076883 3.229399 -0.560973 H -0.954875 0.348561 -2.269514 H 0.115019 0.818733 -3.588401 H -0.361460 -1.629536 -2.088183 H 0.905760 -1.705175 -3.322611 H 1.090983 -3.580769 -1.890961 H 2.511229 -2.607454 -1.622055 H -0.797355 -1.320098 2.163989 H -0.110283 -1.048069 3.776061 C -2.495080 -1.793818 0.043327 C -2.643983 -2.149967 -1.357768 C -3.434212 -1.418021 -2.175119 C -4.122830 -0.203862 -1.646780 C -4.333369 -0.205228 -0.168291 C -3.536039 -0.956941 0.622867 H -2.094481 -3.011052 -1.742743 H -3.553392 -1.629266 -3.239630 F -3.319336 0.927980 -1.967537 H -5.102079 0.465190 0.221333 H -3.641040 -0.922863 1.709084 H -2.010620 -2.516615 0.698976 H -1.562634 0.165199 -0.370904 F -5.293504 0.026245 -2.309910 H 3.642441 -0.964215 1.446732 FeIIIOH_2F-CHD_NH2_CROSSED 69 Sum of electronic and thermal Free Energies= -2596.8669725 N -0.310820 1.773547 1.563035 N -0.569968 -1.219163 1.827790 N -2.275803 -1.419968 -1.046571 N -1.402281 1.422939 -1.569943 C -1.594174 -1.452537 2.863485 C -1.254487 2.753834 2.137887 C 0.288681 0.996467 2.687494 C 0.705183 2.500804 0.759464 C 0.175316 3.170868 -0.518849 C -0.205627 2.295358 -1.719106 C -2.635510 2.229444 -1.625908 C -3.620591 -1.856710 -0.620045 C -1.397008 0.376140 -2.625839 C -2.399412 -0.749499 -2.374934 C -1.346122 -2.579205 -1.075257 C -1.057114 -3.227571 0.289450 C -0.103622 -2.508226 1.250920 C 0.588982 -0.470756 2.382391 O 0.615061 -0.283053 -0.616716 Fe -1.372922 0.148971 0.267911 H -1.174060 -2.020537 3.713637 H -2.428571 -2.022841 2.437409 H -2.003925 -0.498355 3.210184 H -1.786133 3.291557 1.344826 H -0.722473 3.492529 2.765701 H -0.415423 1.045709 3.527715 H 1.219906 1.476375 3.037706 H 1.155278 3.289471 1.393905 H 1.535167 1.822685 0.522110 H 0.990727 3.819934 -0.877911 H -0.641764 3.864424 -0.269886 H -0.363560 2.957843 -2.591350 H 0.637668 1.644849 -1.956606 H -2.747884 2.712216 -2.614321 H -2.603275 3.008132 -0.854681 H -3.505653 1.603099 -1.406236 H -3.587462 -2.284875 0.388206 H -4.024743 -2.619024 -1.310740 H -3.417694 -0.345987 -2.439346 H -2.307000 -1.491088 -3.188331 H -1.769145 -3.352319 -1.745124 H -0.407004 -2.240619 -1.522148 H -1.999581 2.229260 2.743314 H 1.418571 -0.552538 1.673805 H 0.936786 -0.946904 3.318779 H 0.826485 -2.293862 0.722191 H 0.142072 -3.197560 2.080846 H -0.571505 -4.191746 0.066848 H -1.994882 -3.501218 0.795931 H -0.383713 -0.029334 -2.671217 H -1.620174 0.823055 -3.613033 C 1.975357 -1.048924 -1.725889 C 2.652846 -1.990373 -0.845630 C 3.695960 -1.594688 -0.080775 C 4.134694 -0.169839 -0.107718 C 3.774103 0.562097 -1.356870 C 2.734089 0.136921 -2.108335 H 2.291851 -3.019711 -0.800458 H 4.211585 -2.257520 0.617040 F 3.515459 0.503866 0.987013 H 4.345441 1.464805 -1.582711 H 2.427156 0.694663 -2.995437 H 1.302803 -1.466726 -2.475223 H 1.255332 0.218748 -0.099491 F 5.470637 -0.059738 0.159151 H -4.289245 -0.990279 -0.593823 N -3.082153 0.651971 1.042345 H -3.419575 1.568213 1.332089 H -3.793862 -0.017381 1.336188 FeIIIOH_2F-CHD_N3_CROSSED 69 Sum of electronic and thermal Free Energies= -2705.076964 N 0.454461 -1.547112 1.721970 N 1.172130 1.359785 1.793278 N 1.806008 1.327825 -1.501496 N 0.434171 -1.325069 -1.594750 C 2.513898 1.430317 2.404348 C 1.423881 -2.643389 1.938863 C 0.382501 -0.725857 2.968806 C -0.861760 -2.128359 1.349085 C -0.910931 -2.853570 -0.007038 C -0.842738 -2.038355 -1.305858 C 1.473597 -2.286985 -2.007070 C 3.267659 1.552869 -1.534799 C 0.210104 -0.287115 -2.638630 C 1.379816 0.684753 -2.782180 C 1.096937 2.614741 -1.260257 C 1.378396 3.286215 0.095213 C 0.719584 2.710803 1.356149 C 0.177959 0.769526 2.733902 O -0.852233 0.634117 -0.010097 N 2.949876 -0.797417 0.318111 N 3.909536 -1.275296 -0.199568 N 4.847140 -1.732403 -0.704539 Fe 1.088892 -0.041288 0.102414 H 2.495450 2.050058 3.318263 H 3.224186 1.864950 1.691935 H 2.875429 0.425078 2.643686 H 1.579439 -3.209778 1.015060 H 1.061227 -3.331860 2.723668 H 1.319077 -0.882866 3.518323 H -0.424752 -1.091139 3.627040 H -1.157963 -2.856142 2.128346 H -1.625471 -1.340205 1.390934 H -1.889683 -3.357728 -0.036876 H -0.171642 -3.667573 -0.024637 H -1.056686 -2.720887 -2.148764 H -1.648013 -1.296993 -1.309370 H 1.155845 -2.846220 -2.904930 H 1.670080 -2.998341 -1.197000 H 2.415066 -1.774215 -2.229359 H 3.634586 1.859140 -0.549886 H 3.522922 2.333760 -2.273182 H 2.250932 0.155925 -3.188402 H 1.109764 1.452482 -3.527516 H 1.381420 3.323495 -2.060272 H 0.025496 2.418935 -1.367334 H 2.391917 -2.226073 2.230356 H -0.812897 0.947138 2.307980 H 0.222810 1.287561 3.709329 H -0.359125 2.644543 1.194835 H 0.879720 3.419809 2.188752 H 0.986914 4.312422 0.006770 H 2.460868 3.414035 0.243210 H -0.691679 0.259467 -2.352583 H 0.022093 -0.760549 -3.619512 C -2.431985 1.882580 -0.375890 C -3.134729 1.691550 0.878282 C -4.084281 0.737351 0.998684 C -4.408833 -0.159808 -0.152645 C -3.949171 0.335047 -1.486097 C -2.993724 1.288332 -1.571104 H -2.859740 2.310787 1.734489 H -4.611713 0.538014 1.933847 F -3.789748 -1.406612 0.085230 H -4.380363 -0.154623 -2.361672 H -2.622515 1.614874 -2.544552 H -1.815192 2.772046 -0.487740 H -1.479624 -0.064110 0.204521 F -5.744653 -0.447870 -0.178727 H 3.787752 0.629596 -1.809907 FeIIIOH_2F-CHD_OOCCF3_CROSSED 73 Sum of electronic and thermal Free Energies= -3066.826410 N 0.879949 1.630164 -1.661006 N 0.105795 -1.249766 -1.472796 N 0.194806 -1.084101 1.832906 N 0.250240 1.891830 1.576457 C 1.327070 -2.006790 -1.811417 C 2.268913 2.136921 -1.715936 C 0.624990 0.777664 -2.864798 C -0.084352 2.762066 -1.572922 C 0.019143 3.629742 -0.307860 C -0.493220 3.058226 1.020671 C 1.557199 2.312414 2.120677 C 1.381953 -1.920402 2.122607 C -0.576206 1.208302 2.611976 C -0.038281 -0.168743 2.993682 C -0.970123 -1.971889 1.568272 C -0.871234 -2.840069 0.301918 C -0.988681 -2.182299 -1.080659 C -0.324104 -0.393208 -2.613376 O -1.577404 0.549607 -0.067670 C 3.578158 -0.195789 0.650747 C 4.527576 -0.997355 -0.289193 O 2.412595 -0.067620 0.165466 O 4.012410 0.162819 1.736958 F 4.183036 -2.303273 -0.270516 F 4.439429 -0.583751 -1.571804 F 5.807162 -0.908260 0.076871 Fe 0.423756 0.323897 0.057012 H 1.139432 -2.679342 -2.666960 H 1.652090 -2.603815 -0.953585 H 2.145234 -1.324137 -2.053289 H 2.522086 2.667986 -0.792649 H 2.396632 2.824752 -2.570230 H 1.595437 0.398581 -3.207689 H 0.221930 1.390887 -3.688555 H 0.065541 3.415384 -2.452213 H -1.089881 2.336517 -1.654320 H -0.603489 4.517766 -0.502843 H 1.039331 4.025403 -0.196329 H -0.489809 3.866037 1.774785 H -1.530897 2.739068 0.894930 H 1.420089 2.978290 2.990914 H 2.120393 2.853811 1.351815 H 2.163059 1.444704 2.399872 H 1.701611 -2.467326 1.230157 H 1.156952 -2.644567 2.925547 H 0.920363 -0.051932 3.513824 H -0.730605 -0.631299 3.717708 H -1.091169 -2.652620 2.431691 H -1.885043 -1.365646 1.550871 H 2.960758 1.296418 -1.811820 H -1.323437 -0.019590 -2.375155 H -0.399457 -0.992389 -3.538847 H -1.935335 -1.636123 -1.144386 H -1.049997 -2.985509 -1.837447 H -1.716131 -3.544273 0.359480 H 0.028484 -3.470620 0.351115 H -1.588682 1.116541 2.208922 H -0.632092 1.829613 3.524094 C -3.420500 1.432172 -0.569129 C -4.054963 1.250448 0.719336 C -4.772161 0.134845 0.980648 C -4.887440 -0.949060 -0.044416 C -4.545665 -0.538469 -1.441551 C -3.823464 0.582762 -1.667137 H -3.917509 2.014551 1.486986 H -5.240355 -0.059148 1.947873 F -3.999531 -1.981016 0.328009 H -4.851727 -1.220107 -2.237767 H -3.524806 0.855707 -2.681060 H -2.979617 2.400101 -0.797885 H -2.077134 -0.219279 0.226696 F -6.122000 -1.528596 0.001072 H 2.213250 -1.285920 2.440958 FeIIIOH_2F-CHD_thiolate_CROSSED 69 Sum of electronic and thermal Free Energies= -2977.750073 C -2.616635 0.248741 1.930195 C -3.600619 -0.506904 1.182277 C -4.480937 0.112760 0.364672 C -4.441804 1.594563 0.180236 C -3.644848 2.336925 1.203513 C -2.785140 1.685833 2.019410 H -3.611615 -1.594395 1.276269 H -5.219303 -0.428999 -0.230223 F -3.893521 1.864877 -1.087490 H -3.770399 3.421568 1.220343 H -2.180467 2.243005 2.737764 H -2.092641 -0.258628 2.738064 H -1.498059 0.793142 0.076967 F -5.713299 2.101194 0.106471 Fe 0.853976 -0.255043 -0.139490 O -1.013995 0.197596 0.658752 N 0.603639 -2.461034 0.362688 C 0.990821 -2.532122 1.800119 H 0.421146 -3.325042 2.316899 H 2.045057 -2.834910 1.839287 C 0.807425 -1.227787 2.564438 H -0.256067 -0.981964 2.616229 H 1.162867 -1.370174 3.601237 N 1.492157 -0.060902 1.941357 C 0.997676 1.186511 2.595330 H 1.445777 1.245158 3.604405 H -0.079714 1.062596 2.725681 C 1.243625 2.516169 1.876835 H 2.320540 2.720711 1.789830 H 0.869917 3.289198 2.567995 C 0.532927 2.764962 0.537500 H -0.531313 2.531584 0.638196 H 0.606182 3.843910 0.302785 N 1.086028 1.993642 -0.609000 C 0.298720 2.175512 -1.867718 H -0.212195 3.154233 -1.857113 H 1.016514 2.220591 -2.692483 C -0.759049 1.109810 -2.193057 H -1.656305 1.271910 -1.584213 H -1.094423 1.290238 -3.230707 N -0.340626 -0.311749 -2.031934 C -1.550783 -1.178203 -1.880412 H -2.030964 -1.284931 -2.870590 H -2.264318 -0.645961 -1.246205 C -1.340656 -2.584566 -1.299030 H -0.732864 -3.199362 -1.978963 H -2.338867 -3.051562 -1.323679 C -0.842459 -2.744538 0.148380 H -1.409945 -2.083098 0.807116 H -1.042283 -3.786283 0.463756 S 2.740402 -0.711861 -1.531922 C 2.960222 -0.171174 2.031455 H 3.293476 -0.230081 3.083077 H 3.425811 0.700781 1.557590 H 3.308281 -1.061056 1.492376 C 2.467071 2.465925 -0.866430 H 2.470486 3.552010 -1.071222 H 2.897814 1.924331 -1.711912 H 3.111737 2.268952 -0.004012 C 0.480398 -0.805700 -3.171043 H 0.000276 -0.507329 -4.122750 H 0.457346 -1.901719 -3.129510 C 1.418147 -3.450089 -0.374876 H 1.237611 -3.378402 -1.450961 H 2.481746 -3.245232 -0.217926 H 1.179832 -4.473354 -0.030361 C 1.942407 -0.372109 -3.153768 H 2.051657 0.690097 -3.419104 H 2.471392 -0.937334 -3.936667 FeIIIOH_2F-CHD_carboxylate_tethered_CROSSED 68 Sum of electronic and thermal Free Energies= -2728.855180 Fe -0.591545 0.195830 0.347571 O 1.320386 -0.220599 -0.135031 N -1.356548 -0.785298 -1.528515 C -1.164695 0.256105 -2.588109 C -0.129314 1.335712 -2.260925 N -0.356808 1.974238 -0.935747 C 0.851301 2.722919 -0.492377 C 0.890284 3.121179 0.989040 C 1.019947 2.008842 2.043048 N -0.190829 1.164508 2.256815 C 0.073534 0.037013 3.207362 C 0.456236 -1.277811 2.526267 N -0.512619 -1.688658 1.473532 C 0.059260 -2.787964 0.645291 C -0.647154 -3.093130 -0.682377 C -0.622336 -2.047415 -1.810034 C -2.801705 -1.021456 -1.324605 C -3.422601 -0.036441 -0.323124 O -2.581843 0.463689 0.523307 C -1.534971 2.862788 -0.976539 C -1.320548 1.971640 2.766390 C -1.809987 -2.074727 2.059338 O -4.627386 0.173443 -0.345088 H -0.885228 -0.220116 -3.542425 H -2.137119 0.734211 -2.761741 H 0.881073 0.914102 -2.270207 H -0.158703 2.095265 -3.063445 H 0.948135 3.636663 -1.106807 H 1.712551 2.086943 -0.711358 H 0.057714 3.795816 1.237867 H 1.794101 3.741151 1.102805 H 1.838380 1.336457 1.762256 H 1.293990 2.475619 3.007022 H 0.870667 0.313596 3.917296 H -0.834436 -0.109911 3.805048 H 1.433017 -1.180720 2.043742 H 0.545919 -2.063137 3.298740 H 0.071554 -3.712459 1.251517 H 1.097595 -2.518554 0.438056 H -1.678137 -3.431263 -0.499406 H -0.137283 -3.980941 -1.089970 H 0.414329 -1.788615 -2.065528 H -1.048989 -2.514760 -2.717083 H -2.960729 -2.020180 -0.898883 H -3.361244 -0.999307 -2.272911 H -1.356857 3.709767 -1.662255 H -1.749540 3.252874 0.023757 H -2.422698 2.314525 -1.305357 H -1.072108 2.418140 3.745296 H -2.208122 1.336752 2.854769 H -1.565843 2.773384 2.063417 H -1.684137 -2.899108 2.783271 H -2.495784 -2.403275 1.271685 H -2.276376 -1.216836 2.555082 C 3.524915 -1.754528 -0.225535 C 3.759344 -2.032015 -1.527097 H 3.879853 -3.045965 -1.913416 C 3.332089 -0.381819 0.205683 C 3.757234 -0.920700 -2.527844 C 4.065805 0.429271 -1.964650 C 3.822818 0.674962 -0.658261 H 1.446439 -0.552194 -1.033002 F 4.554859 -1.209139 -3.590326 H 3.273076 -0.185133 1.275066 F 2.443450 -0.856392 -3.078105 H 3.451391 -2.556005 0.511949 H 4.409297 1.191849 -2.666278 H 3.975285 1.671154 -0.238977 FeIIIOH_2F-CHD_carboxylate_untethered_CROSSED 73 Sum of electronic and thermal Free Energies= -2769.3014348 Fe 0.874097 0.003798 0.026484 O 2.737309 -0.338480 -0.584250 C 4.021300 -0.425591 -0.488900 O 4.642280 -0.542140 0.571231 C 4.760948 -0.341622 -1.817666 O -1.112418 0.272913 0.484892 H 5.838365 -0.499413 -1.678831 H 4.362691 -1.082389 -2.528154 H 4.591817 0.652808 -2.260826 N 1.537490 1.720972 1.241638 N 0.350357 1.135446 -1.798790 N 0.345766 -1.810240 -1.258406 N 0.858507 -1.126179 1.913657 C 0.524292 2.792402 1.034302 C 0.389012 3.302023 -0.410807 C -0.325376 2.411993 -1.436064 C -0.611540 0.219138 -2.471064 C -0.114195 -1.224443 -2.555163 C -0.721272 -2.596190 -0.581508 C -0.368503 -3.110355 0.822726 C -0.263687 -2.104595 1.975328 C 0.609640 -0.006060 2.862561 C 1.534209 1.190359 2.640372 C 1.521839 1.389512 -2.660010 C 1.502481 -2.693452 -1.527645 C 2.148750 -1.788341 2.191025 C 2.890431 2.232838 0.931658 H -0.440603 2.408400 1.377556 H 0.787011 3.649989 1.681367 H 1.363345 3.639739 -0.793662 H -0.218762 4.219275 -0.348910 H -0.487030 2.998678 -2.359050 H -1.309091 2.144759 -1.044353 H -1.563677 0.267283 -1.933599 H -0.819030 0.572307 -3.497905 H 0.732066 -1.270574 -3.251513 H -0.911999 -1.844685 -2.998597 H -1.640599 -1.997926 -0.549971 H -0.962075 -3.472298 -1.213327 H -1.183702 -3.796051 1.105302 H 0.527312 -3.747012 0.777540 H -0.180699 -2.667956 2.923126 H -1.189151 -1.526995 2.018606 H 0.730922 -0.352573 3.905175 H -0.433370 0.295679 2.737626 H 2.564817 0.899065 2.876851 H 1.259883 1.987311 3.352923 H 1.212215 1.864274 -3.607858 H 2.227462 2.050250 -2.144780 H 2.049950 0.454101 -2.864540 H 1.189131 -3.574481 -2.116181 H 2.265999 -2.136485 -2.075004 H 1.957120 -3.031617 -0.591400 H 2.183668 -2.148394 3.235040 H 2.270599 -2.647906 1.522037 H 2.988133 -1.115301 1.985378 H 3.632354 1.458380 1.145428 H 2.972310 2.489073 -0.129515 H 3.109353 3.133031 1.533386 C -3.319137 1.860921 0.413478 C -4.197508 1.311295 -0.454512 C -2.729719 1.058728 1.467690 C -4.510897 -0.147418 -0.364008 C -4.275009 -0.755418 0.981511 C -3.399459 -0.176518 1.832253 H -1.708808 -0.254583 -0.059015 F -5.770183 -0.410043 -0.809172 H -2.146363 1.567460 2.233479 F -3.663260 -0.822318 -1.285978 H -3.030395 2.909825 0.324896 H -4.649062 1.862827 -1.281420 H -3.167124 -0.640133 2.792746 H -4.782339 -1.698811 1.192696 4. Transition state structures for (L)(TMC)FeIIIOH/2F-CHD systems ('crossed' set, ferromagnetically coupled reactants) FeIIIOH_2F-CHD_Br_CROSSED 67 Sum of electronic and thermal Free Energies= -5114.9106007 N -0.462604 1.864206 1.574662 N -0.089446 -1.129770 1.795181 N -0.896115 -1.565434 -1.399282 N -0.598810 1.418817 -1.757809 C -1.230241 -1.681645 2.552675 C -1.644973 2.696986 1.888631 C -0.045430 1.170599 2.826848 C 0.610313 2.737352 1.027151 C 0.295767 3.378915 -0.335084 C 0.402789 2.514885 -1.596401 C -1.900834 1.979204 -2.170997 C -2.151446 -2.348787 -1.322935 C -0.100213 0.433228 -2.756123 C -0.856110 -0.892000 -2.730663 C 0.243255 -2.500668 -1.200945 C 0.350712 -3.116522 0.202874 C 0.817638 -2.233756 1.365002 C 0.679603 -0.155507 2.619348 O 1.297336 0.210829 -0.189502 Br -3.186991 0.192028 0.452619 Fe -0.687138 0.181114 0.084387 H -0.875091 -2.235969 3.439875 H -1.811283 -2.356174 1.913822 H -1.904491 -0.878120 2.865032 H -2.069721 3.128248 0.976490 H -1.364786 3.513775 2.578915 H -0.954579 0.999111 3.416942 H 0.600321 1.830508 3.433709 H 0.801529 3.548667 1.755009 H 1.523912 2.141066 0.958561 H 1.039377 4.180982 -0.471212 H -0.672380 3.899837 -0.301845 H 0.332659 3.175762 -2.479558 H 1.389778 2.048840 -1.619457 H -1.805517 2.517904 -3.130705 H -2.267258 2.669254 -1.402485 H -2.645643 1.182738 -2.266919 H -2.294530 -2.756540 -0.317476 H -2.126429 -3.180072 -2.050792 H -1.895572 -0.719737 -3.035878 H -0.416654 -1.563501 -3.489294 H 0.148845 -3.327108 -1.930340 H 1.183218 -2.000092 -1.475611 H -2.423144 2.080040 2.345834 H 1.628956 0.017071 2.107958 H 0.902524 -0.589621 3.611013 H 1.782387 -1.787570 1.107771 H 1.005506 -2.885566 2.237818 H 1.107528 -3.911812 0.122748 H -0.584368 -3.634417 0.459612 H 0.959975 0.264994 -2.549364 H -0.171307 0.854013 -3.775587 C 3.467623 0.674124 -0.395040 C 3.640255 0.099639 -1.704921 C 4.093406 -1.169123 -1.850539 C 4.394376 -2.019343 -0.655311 C 4.442950 -1.289303 0.650885 C 3.973782 -0.023049 0.757465 H 3.390311 0.699839 -2.581759 H 4.219896 -1.644955 -2.825277 F 3.399483 -3.001632 -0.565410 H 4.823911 -1.854163 1.504228 H 3.973947 0.487390 1.722254 H 3.237734 1.733917 -0.310329 H 1.535693 -0.641642 -0.571549 F 5.553157 -2.717922 -0.851388 H -3.006349 -1.701213 -1.532478 FeIIIOH_2F-CHD_Cl_CROSSED 67 Sum of electronic and thermal Free Energies= -3001.109630 N 1.521533 2.112436 -0.798192 N 1.859165 -0.722991 -1.767746 N 0.966342 -1.985579 1.247457 N -0.028368 0.776172 1.858968 C 3.308930 -0.984180 -1.850965 C 2.547198 3.002027 -0.218626 C 1.933333 1.763301 -2.184381 C 0.197785 2.782523 -0.750642 C -0.359590 3.040545 0.661540 C -0.954790 1.877993 1.468302 C 0.825209 1.232784 2.976284 C 2.177104 -2.664639 1.748383 C -0.794125 -0.443411 2.240688 C 0.087547 -1.680003 2.406424 C 0.289827 -2.842849 0.241894 C 1.075664 -3.075199 -1.059813 C 1.098858 -1.958043 -2.110027 C 1.467494 0.391759 -2.672842 O -0.551455 -0.131569 -0.703394 Cl 3.344361 0.235678 1.159919 Fe 1.231732 0.040456 0.186028 H 3.587506 -1.293469 -2.874542 H 3.585845 -1.774625 -1.144837 H 3.873058 -0.090850 -1.566886 H 2.339827 3.198627 0.838566 H 2.583263 3.965445 -0.761448 H 3.029771 1.801778 -2.214626 H 1.578641 2.525921 -2.902005 H 0.275281 3.760505 -1.264739 H -0.507213 2.178109 -1.331449 H -1.188216 3.756228 0.537524 H 0.383012 3.576073 1.269816 H -1.411621 2.290974 2.386004 H -1.807858 1.444865 0.926576 H 0.204787 1.485779 3.854375 H 1.397282 2.114543 2.669221 H 1.551124 0.459733 3.242255 H 2.894803 -2.823564 0.936797 H 1.920026 -3.642279 2.198207 H 0.736439 -1.542552 3.280781 H -0.565493 -2.540584 2.641019 H 0.081118 -3.829055 0.701312 H -0.672081 -2.377567 0.008083 H 3.525172 2.514062 -0.265970 H 0.377809 0.380327 -2.753163 H 1.881495 0.224003 -3.684290 H 0.070831 -1.657292 -2.319188 H 1.512263 -2.368728 -3.050069 H 0.589874 -3.929311 -1.559156 H 2.095708 -3.423603 -0.840794 H -1.552880 -0.625216 1.472763 H -1.337772 -0.270796 3.187404 C -2.337996 -0.512540 -1.945856 C -2.940484 0.793188 -1.844007 C -3.911297 1.037718 -0.931610 C -4.371883 -0.030671 0.013428 C -3.865747 -1.408846 -0.283408 C -2.894591 -1.613917 -1.202971 H -2.593746 1.585490 -2.509921 H -4.380177 2.017041 -0.814521 F -3.955070 0.318640 1.298709 H -4.303084 -2.217425 0.306098 H -2.519528 -2.620212 -1.395354 H -1.690247 -0.721625 -2.794347 H -1.144100 0.460459 -0.226925 F -5.738507 -0.037349 0.079258 H 2.672369 -2.034137 2.493329 FeIIIOH_2F-CHD_CN_CROSSED 68 Sum of electronic and thermal Free Energies= -2633.7602769 N 1.216179 1.493710 -1.339481 N 1.027661 -1.480258 -1.574344 N 0.644381 -1.772005 1.761838 N 0.186520 1.178574 1.803199 C 2.390606 -1.978546 -1.836665 C 2.468423 2.263634 -1.170314 C 1.272715 0.781711 -2.650183 C 0.051447 2.414552 -1.247869 C -0.138996 3.106480 0.112780 C -0.668257 2.292214 1.300196 C 1.317561 1.725761 2.578026 C 1.880311 -2.472660 2.173343 C -0.630849 0.247921 2.631135 C 0.086025 -1.062711 2.949075 C -0.317862 -2.748205 1.180671 C 0.135285 -3.421609 -0.126106 C 0.075626 -2.618496 -1.431406 C 0.565891 -0.571070 -2.659208 O -1.084106 -0.267610 -0.240888 C 2.896403 -0.117825 0.613562 N 4.038411 -0.093973 0.855793 Fe 0.881979 -0.178335 0.179735 H 2.421672 -2.560579 -2.775057 H 2.719527 -2.615104 -1.007606 H 3.096788 -1.144448 -1.901819 H 2.520943 2.705438 -0.170476 H 2.532120 3.070233 -1.922822 H 2.331625 0.642930 -2.901746 H 0.843828 1.409520 -3.450453 H 0.169339 3.204814 -2.013133 H -0.852949 1.858818 -1.526459 H -0.894004 3.890073 -0.054185 H 0.775251 3.646533 0.396568 H -0.863138 2.988188 2.136323 H -1.654947 1.882711 1.045721 H 0.954626 2.297866 3.450486 H 1.919561 2.384028 1.942337 H 1.973752 0.918404 2.917425 H 2.378386 -2.919370 1.307095 H 1.649805 -3.267631 2.905462 H 0.921130 -0.862658 3.631952 H -0.611740 -1.718455 3.498455 H -0.501932 -3.541190 1.929859 H -1.263907 -2.221384 1.020601 H 3.329419 1.597213 -1.274432 H -0.507459 -0.423104 -2.519385 H 0.718485 -1.043093 -3.646854 H -0.929242 -2.207824 -1.549705 H 0.239408 -3.313738 -2.275026 H -0.551174 -4.270149 -0.278698 H 1.124843 -3.884900 0.000223 H -1.552556 0.040773 2.080930 H -0.913115 0.731695 3.583972 C -3.055262 -0.806741 -0.709739 C -3.162165 -0.199324 -2.018186 C -3.675999 1.042275 -2.165965 C -4.115279 1.836845 -0.976215 C -4.262475 1.054482 0.291920 C -3.737551 -0.187203 0.405267 H -2.810848 -0.758836 -2.887048 H -3.753093 1.540579 -3.134606 F -3.161651 2.842666 -0.752744 H -4.765289 1.562995 1.117220 H -3.808641 -0.735221 1.346776 H -2.820947 -1.867437 -0.644987 H -1.409098 0.634706 -0.140931 F -5.269591 2.513097 -1.254420 H 2.581017 -1.759060 2.616985 FeIIIOH_2F-CHD_NC_CROSSED 68 Sum of electronic and thermal Free Energies= -2633.757373 N 1.379667 -1.270235 1.368423 N 0.428302 1.566813 1.497617 N 0.411582 1.788660 -1.802503 N 0.752723 -1.211147 -1.864275 C 1.598762 2.384314 1.873036 C 2.804893 -1.673974 1.363885 C 1.099489 -0.571028 2.658553 C 0.534251 -2.479956 1.176216 C 0.690830 -3.171311 -0.186726 C 0.108612 -2.482689 -1.425255 C 2.058452 -1.478432 -2.496401 C 1.470816 2.788786 -2.058542 C -0.159207 -0.488307 -2.793805 C 0.237874 0.966741 -3.035907 C -0.840109 2.480794 -1.395467 C -0.756977 3.242973 -0.062983 C -0.757387 2.433958 1.238324 C 0.103512 0.584235 2.565600 O -1.104725 -0.167896 -0.093093 N 2.805357 0.693982 -0.407483 C 3.943463 0.958799 -0.532768 Fe 0.848775 0.251637 -0.227258 H 1.390380 2.965630 2.788643 H 1.848147 3.073513 1.059048 H 2.473231 1.745970 2.033688 H 3.094493 -2.068492 0.385434 H 2.987981 -2.446894 2.131956 H 2.055281 -0.187170 3.035434 H 0.734521 -1.286699 3.415155 H 0.788556 -3.212925 1.965073 H -0.516548 -2.214083 1.349131 H 0.150638 -4.128202 -0.103256 H 1.739997 -3.456865 -0.352074 H 0.137546 -3.195503 -2.269864 H -0.939926 -2.251836 -1.229448 H 1.936242 -2.114336 -3.391181 H 2.720178 -1.986256 -1.785989 H 2.545467 -0.538868 -2.775995 H 1.723704 3.331038 -1.142120 H 1.140424 3.514086 -2.824129 H 1.189159 0.994623 -3.581620 H -0.514169 1.426002 -3.701360 H -1.118005 3.199387 -2.189859 H -1.633744 1.730553 -1.338260 H 3.436260 -0.804119 1.560538 H -0.908598 0.204857 2.388869 H 0.067923 1.087124 3.549233 H -1.632768 1.781096 1.242635 H -0.866766 3.132975 2.087854 H -1.662889 3.868918 -0.014949 H 0.076067 3.961121 -0.077700 H -1.161006 -0.535714 -2.361401 H -0.194436 -1.005441 -3.769969 C -3.218457 -0.382425 -0.468430 C -3.710966 0.442964 0.610099 C -3.979659 -0.098131 1.820381 C -3.693360 -1.545879 2.072056 C -3.587275 -2.393641 0.842872 C -3.326121 -1.818642 -0.353500 H -3.852825 1.510530 0.433671 H -4.332340 0.486797 2.672154 F -2.446962 -1.616740 2.736091 H -3.659068 -3.473831 0.984468 H -3.188626 -2.431629 -1.245735 H -3.126152 0.055607 -1.460680 H -1.253721 -0.627323 0.743927 F -4.585495 -2.073616 2.952854 H 2.380320 2.286569 -2.398481 FeIIIOH_2F-CHD_NCS_CROSSED 69 Sum of electronic and thermal Free Energies= -3031.891621 N -0.490196 1.810753 1.548124 N -0.025889 -1.131630 1.764815 N -0.695567 -1.565803 -1.449643 N -0.507137 1.393269 -1.778419 C -1.221615 -1.666826 2.444575 C -1.776757 2.500287 1.783711 C -0.057149 1.157742 2.817433 C 0.517508 2.779570 1.041529 C 0.200615 3.404958 -0.327557 C 0.406399 2.556828 -1.588361 C -1.853486 1.844016 -2.180329 C -1.980006 -2.297055 -1.366475 C 0.072921 0.456693 -2.778588 C -0.605025 -0.912380 -2.789722 C 0.422034 -2.514289 -1.205927 C 0.478698 -3.125427 0.203242 C 0.896834 -2.237752 1.381669 C 0.696685 -0.156895 2.627745 O 1.428852 0.250840 -0.175139 N -2.518277 0.077141 0.257156 C -3.685675 0.088879 0.451123 S -5.284168 0.106508 0.722632 Fe -0.545034 0.154688 0.035282 H -0.938830 -2.204706 3.366834 H -1.754412 -2.355005 1.779110 H -1.914541 -0.856739 2.693595 H -2.202582 2.861927 0.842339 H -1.638671 3.357136 2.467827 H -0.957620 0.978979 3.418325 H 0.576858 1.842075 3.407881 H 0.615497 3.598465 1.779384 H 1.480649 2.261312 1.001956 H 0.892303 4.255914 -0.436690 H -0.800659 3.860493 -0.321768 H 0.317236 3.214639 -2.472179 H 1.424731 2.159856 -1.582667 H -1.815334 2.381564 -3.144285 H -2.267068 2.510155 -1.414924 H -2.532070 0.988952 -2.265676 H -2.150524 -2.669022 -0.351539 H -1.985086 -3.150593 -2.068037 H -1.626730 -0.809496 -3.175543 H -0.070782 -1.562904 -3.503144 H 0.346052 -3.343905 -1.934150 H 1.374047 -2.017438 -1.444419 H -2.499687 1.805584 2.221797 H 1.660919 0.035211 2.151853 H 0.890796 -0.597219 3.622789 H 1.872819 -1.792371 1.162786 H 1.048638 -2.885619 2.264458 H 1.243685 -3.915732 0.152900 H -0.460912 -3.651545 0.425508 H 1.133908 0.345216 -2.539446 H 0.006087 0.889440 -3.793409 C 3.516955 0.813131 -0.291899 C 3.786314 0.256629 -1.596237 C 4.297476 -0.990742 -1.723815 C 4.563705 -1.837065 -0.517689 C 4.542253 -1.107606 0.789398 C 4.017770 0.136745 0.879401 H 3.556412 0.852864 -2.481287 H 4.494121 -1.454818 -2.692564 F 3.579663 -2.836595 -0.469690 H 4.917108 -1.657567 1.655099 H 3.962675 0.645987 1.843248 H 3.253045 1.865813 -0.215244 H 1.712967 -0.617243 -0.487522 F 5.739393 -2.517305 -0.664187 H -2.806669 -1.623895 -1.609483 FeIIIOH_2F-CHD_OH_CROSSED 68 Sum of electronic and thermal Free Energies= -2616.759354 N 0.111718 2.311295 -0.471571 N 1.034759 -0.117969 -1.926814 N 1.742379 -1.713482 0.926253 N 0.230420 0.466450 2.319882 C 2.374954 0.241368 -2.421206 C 1.030143 3.411693 -0.122136 C 0.047207 2.205070 -1.956574 C -1.212837 2.545430 0.155195 C -1.231112 2.500707 1.692595 C -1.089497 1.147296 2.401001 C 1.224849 1.148270 3.163367 C 3.213420 -1.785391 0.876665 C 0.089763 -0.961029 2.704202 C 1.305846 -1.816430 2.343298 C 1.141380 -2.754941 0.060374 C 1.442865 -2.616800 -1.441866 C 0.712728 -1.534035 -2.245340 C -0.000285 0.774698 -2.501551 O -0.931024 -0.589703 0.020097 O 2.642836 1.007389 0.450165 H 2.725275 1.782696 1.018532 Fe 0.930226 0.284825 0.239702 H 2.418436 0.176344 -3.524094 H 3.120678 -0.436513 -1.992312 H 2.639296 1.250833 -2.091706 H 1.150729 3.486318 0.964123 H 0.648502 4.380962 -0.493943 H 0.935008 2.707240 -2.361234 H -0.824353 2.756219 -2.351307 H -1.587728 3.538495 -0.162307 H -1.931931 1.820556 -0.251044 H -2.221456 2.881778 1.990687 H -0.519423 3.232554 2.102871 H -1.349411 1.286636 3.467903 H -1.823711 0.459844 1.977286 H 0.946648 1.094075 4.232003 H 1.295212 2.205422 2.879576 H 2.214022 0.700623 3.018976 H 3.572818 -1.632160 -0.145773 H 3.574624 -2.766819 1.239240 H 2.154553 -1.515310 2.971179 H 1.083744 -2.865298 2.611815 H 1.502214 -3.748858 0.393088 H 0.057842 -2.734990 0.216188 H 2.016528 3.214238 -0.553813 H -0.982530 0.327504 -2.312598 H 0.098367 0.825707 -3.602589 H -0.361962 -1.653204 -2.092344 H 0.909567 -1.706712 -3.321013 H 1.135832 -3.571391 -1.900237 H 2.528079 -2.564231 -1.613418 H -0.796975 -1.344004 2.194010 H -0.089610 -1.052484 3.792314 C -2.560534 -1.781370 0.102210 C -2.683926 -2.170735 -1.290911 C -3.445883 -1.450353 -2.142503 C -4.128285 -0.206526 -1.667854 C -4.324420 -0.125694 -0.187259 C -3.551585 -0.865118 0.638271 H -2.137754 -3.048754 -1.640086 H -3.545791 -1.689736 -3.203118 F -3.328377 0.894983 -2.052753 H -5.063399 0.593667 0.171359 H -3.653818 -0.775208 1.721060 H -2.092631 -2.485132 0.789026 H -1.426572 0.060367 -0.496196 F -5.307150 -0.017455 -2.325605 H 3.632657 -0.976770 1.482107 FeIIIOH_2F-CHD_NH2_CROSSED 69 Sum of electronic and thermal Free Energies= -2596.869280 N 2.182016 -1.318834 1.297574 N 0.359881 0.988313 1.970205 N 0.423106 2.074117 -1.182859 N 1.639784 -0.593213 -1.930341 C 1.189766 1.962834 2.698571 C 3.652420 -1.369188 1.390049 C 1.625870 -1.079355 2.657493 C 1.676112 -2.580601 0.697214 C 2.098268 -2.837320 -0.759947 C 1.401207 -2.059735 -1.884055 C 2.985644 -0.305675 -2.454746 C 1.146435 3.355889 -1.073639 C 0.589779 0.069206 -2.744961 C 0.558486 1.588246 -2.585013 C -0.988574 2.270614 -0.772122 C -1.205014 2.614797 0.713338 C -1.013980 1.526119 1.780372 C 0.305911 -0.310619 2.686627 O -0.460190 -0.724277 -0.126075 Fe 1.346323 0.368695 0.042852 H 0.806519 2.123724 3.723537 H 1.186700 2.923693 2.170046 H 2.228857 1.620967 2.736475 H 4.105373 -1.389570 0.392552 H 3.986662 -2.263005 1.949038 H 2.381215 -0.520384 3.224699 H 1.483921 -2.035823 3.192983 H 2.036997 -3.428527 1.311654 H 0.585334 -2.566831 0.775184 H 1.873296 -3.898492 -0.956375 H 3.191461 -2.763235 -0.859526 H 1.709104 -2.499541 -2.851853 H 0.322010 -2.207451 -1.800556 H 3.076670 -0.627234 -3.509111 H 3.735521 -0.837151 -1.856919 H 3.204869 0.761794 -2.355873 H 1.128971 3.726076 -0.042471 H 0.688804 4.122732 -1.725866 H 1.490226 2.008848 -2.983607 H -0.257121 1.989666 -3.213446 H -1.426046 3.090641 -1.374925 H -1.568136 1.378108 -1.048121 H 4.020555 -0.478102 1.910444 H -0.475703 -0.908280 2.212835 H 0.018829 -0.158123 3.744627 H -1.678641 0.684423 1.555075 H -1.374397 1.930540 2.745419 H -2.260817 2.915462 0.797423 H -0.630270 3.514416 0.977104 H -0.371226 -0.352439 -2.441099 H 0.730716 -0.160562 -3.818363 C -1.893016 -2.065481 -0.298748 C -2.583423 -1.579346 -1.482212 C -3.672771 -0.786544 -1.378365 C -4.193617 -0.372452 -0.040474 C -3.678629 -1.174970 1.110141 C -2.583808 -1.955819 0.974508 H -2.190700 -1.849573 -2.464548 H -4.194258 -0.380187 -2.247598 F -3.844041 0.975456 0.169722 H -4.203675 -1.051336 2.059697 H -2.190515 -2.507999 1.830465 H -1.201170 -2.896963 -0.423514 H -1.110467 -0.013298 -0.092246 F -5.563883 -0.364326 -0.042606 H 2.192291 3.206129 -1.359162 N 2.975048 1.380277 0.179370 H 3.795157 0.976478 0.629058 H 2.940285 2.350158 0.495455 FeIIIOH_2F-CHD_N3_CROSSED 69 Sum of electronic and thermal Free Energies= -2705.075917 N 0.363592 -1.630551 1.673587 N 1.195153 1.247422 1.848242 N 1.903204 1.355579 -1.446499 N 0.422160 -1.232156 -1.633568 C 2.524387 1.247702 2.485551 C 1.273327 -2.778454 1.860896 C 0.310821 -0.849102 2.939716 C -0.969157 -2.117664 1.243725 C -1.017030 -2.780016 -0.144842 C -0.885896 -1.908088 -1.401325 C 1.434337 -2.221260 -2.046588 C 3.366443 1.545413 -1.457762 C 0.265794 -0.161409 -2.654698 C 1.472822 0.773378 -2.745603 C 1.228698 2.645569 -1.153047 C 1.510210 3.236674 0.239742 C 0.804512 2.631052 1.460206 C 0.168357 0.661526 2.749534 O -0.717843 0.722231 -0.040739 N 2.922729 -0.844737 0.371394 N 3.832137 -1.313883 -0.242610 N 4.727175 -1.768742 -0.816925 Fe 1.102952 -0.093244 0.115860 H 2.510689 1.842995 3.416488 H 3.265718 1.671481 1.799116 H 2.841485 0.223550 2.705183 H 1.409721 -3.323302 0.920727 H 0.874765 -3.476832 2.620462 H 1.235355 -1.057631 3.492891 H -0.516616 -1.198860 3.582763 H -1.339795 -2.854278 1.983019 H -1.686141 -1.284609 1.293385 H -2.013807 -3.241507 -0.221107 H -0.309762 -3.620759 -0.184937 H -1.111418 -2.539000 -2.280863 H -1.662602 -1.135693 -1.387252 H 1.106475 -2.760549 -2.953175 H 1.602614 -2.946649 -1.242916 H 2.391031 -1.734266 -2.259537 H 3.732295 1.796473 -0.456588 H 3.655363 2.352163 -2.157065 H 2.327920 0.223015 -3.158925 H 1.239742 1.568535 -3.476699 H 1.545727 3.388693 -1.910808 H 0.152116 2.492647 -1.281882 H 2.258766 -2.417314 2.170650 H -0.809450 0.890239 2.317481 H 0.211084 1.142712 3.744460 H -0.272249 2.616916 1.275243 H 0.974607 3.297302 2.326610 H 1.166699 4.283178 0.198008 H 2.594008 3.307518 0.414024 H -0.624089 0.410309 -2.381093 H 0.090014 -0.605324 -3.651906 C -2.457554 1.965834 -0.291415 C -3.107251 1.654553 0.960245 C -4.053505 0.689620 1.026449 C -4.423762 -0.105152 -0.187589 C -3.937282 0.454614 -1.488815 C -2.986082 1.416596 -1.516349 H -2.812322 2.203361 1.856421 H -4.552778 0.411021 1.956799 F -3.878005 -1.388511 -0.042078 H -4.351575 0.003632 -2.392931 H -2.601773 1.789166 -2.467559 H -1.822643 2.847447 -0.347245 H -1.328464 -0.003905 0.138977 F -5.774097 -0.304570 -0.231199 H 3.868009 0.623512 -1.770701 FeIIIOH_2F-CHD_OOCCF3_CROSSED 73 Sum of electronic and thermal Free Energies= -3066.8246308 N 0.945333 1.779080 -1.575851 N 0.078300 -1.071796 -1.562232 N 0.160219 -1.224170 1.758994 N 0.283693 1.758948 1.674933 C 1.296041 -1.825436 -1.923698 C 2.341183 2.255700 -1.600267 C 0.668510 1.021216 -2.826135 C 0.008381 2.916988 -1.395739 C 0.123855 3.661273 -0.055315 C -0.419347 2.988481 1.211663 C 1.600934 2.102018 2.245275 C 1.296455 -2.134682 2.005324 C -0.560997 1.031226 2.661295 C -0.055876 -0.378398 2.966052 C -1.043740 -2.011549 1.393209 C -0.950137 -2.787110 0.066595 C -1.030368 -2.020500 -1.261434 C -0.311078 -0.140472 -2.657023 O -1.475648 0.691571 -0.096658 C 3.538324 -0.304147 0.652261 C 4.494900 -1.051070 -0.325741 O 2.395578 -0.094432 0.134915 O 3.943891 -0.061011 1.778365 F 4.122831 -2.346252 -0.414988 F 4.448961 -0.538610 -1.572923 F 5.764921 -1.018273 0.079813 Fe 0.457110 0.315292 0.086694 H 1.106631 -2.451668 -2.813150 H 1.604754 -2.466586 -1.092853 H 2.122200 -1.140504 -2.124879 H 2.603660 2.731209 -0.649069 H 2.497142 2.986661 -2.415413 H 1.626757 0.636312 -3.197473 H 0.281939 1.691194 -3.614967 H 0.177019 3.648272 -2.210101 H -1.008630 2.526498 -1.514786 H -0.467806 4.584219 -0.168896 H 1.154851 4.010755 0.102205 H -0.399466 3.725485 2.035591 H -1.464638 2.714371 1.051622 H 1.479809 2.739989 3.138836 H 2.195545 2.644996 1.502305 H 2.163393 1.199932 2.500368 H 1.605107 -2.635175 1.081352 H 1.031486 -2.903740 2.754080 H 0.902469 -0.312743 3.496200 H -0.763435 -0.860949 3.663675 H -1.248866 -2.744012 2.197669 H -1.912736 -1.339181 1.382266 H 3.016254 1.405998 -1.736101 H -1.307139 0.242645 -2.419767 H -0.379438 -0.687423 -3.615025 H -1.976465 -1.466607 -1.307212 H -1.091338 -2.757726 -2.082546 H -1.814492 -3.468844 0.055716 H -0.068207 -3.443436 0.075776 H -1.570874 0.983400 2.244379 H -0.614253 1.598815 3.608237 C -3.510577 1.520860 -0.350737 C -4.034029 1.111903 0.928011 C -4.712561 -0.052697 1.054974 C -4.889102 -0.967471 -0.117917 C -4.567930 -0.366539 -1.452557 C -3.887995 0.801584 -1.540069 H -3.867039 1.753054 1.795283 H -5.110615 -0.407521 2.007904 F -4.037124 -2.065529 0.069084 H -4.860194 -0.950605 -2.327707 H -3.610468 1.211335 -2.512910 H -3.084585 2.516709 -0.453907 H -1.918371 -0.165382 -0.063321 F -6.146331 -1.497407 -0.124677 H 2.153413 -1.563252 2.373771 FeIIIOH_2F-CHD_thiolate_CROSSED 69 Sum of electronic and thermal Free Energies= -2977.7513936 C -2.588962 0.391139 2.035553 C -3.548047 -0.517261 1.438518 C -4.476970 -0.072051 0.563963 C -4.518922 1.366316 0.158481 C -3.738207 2.293918 1.033777 C -2.824219 1.816664 1.908206 H -3.500044 -1.576027 1.699021 H -5.199750 -0.732238 0.079882 F -4.008389 1.465088 -1.148591 H -3.919554 3.361126 0.889990 H -2.229422 2.502075 2.515128 H -2.026654 0.039970 2.899002 H -1.530951 0.649594 0.095444 F -5.814522 1.793387 0.046247 Fe 0.796605 -0.213752 -0.142758 O -1.008913 0.202807 0.772377 N 0.524349 -2.463892 0.305678 C 0.944853 -2.556057 1.729292 H 0.372185 -3.342372 2.254385 H 1.992634 -2.882657 1.737672 C 0.814633 -1.260563 2.521589 H -0.240956 -0.994176 2.611228 H 1.197991 -1.435463 3.543783 N 1.511567 -0.096487 1.907020 C 1.058758 1.146935 2.599100 H 1.534361 1.176671 3.597153 H -0.016867 1.045662 2.757928 C 1.312868 2.486533 1.901922 H 2.390936 2.674883 1.796390 H 0.965218 3.252064 2.614720 C 0.580024 2.769908 0.581419 H -0.481191 2.526577 0.690280 H 0.648659 3.854647 0.371546 N 1.113442 2.025221 -0.590564 C 0.313021 2.241150 -1.830105 H -0.182422 3.227588 -1.801712 H 1.013529 2.279462 -2.670296 C -0.766348 1.193550 -2.131173 H -1.640447 1.366589 -1.490756 H -1.132783 1.373941 -3.157790 N -0.361367 -0.234684 -1.979800 C -1.594211 -1.081125 -1.868058 H -2.058883 -1.143957 -2.868853 H -2.313054 -0.546343 -1.239397 C -1.434322 -2.507068 -1.322689 H -0.855719 -3.126501 -2.023168 H -2.450567 -2.933048 -1.351200 C -0.927106 -2.713765 0.114518 H -1.468905 -2.050686 0.792462 H -1.151073 -3.757317 0.409963 S 2.704402 -0.710166 -1.419097 C 2.975752 -0.238285 1.982643 H 3.319752 -0.288889 3.031779 H 3.455694 0.614254 1.488644 H 3.295892 -1.144151 1.454517 C 2.498328 2.479188 -0.850842 H 2.520197 3.572103 -1.016609 H 2.907451 1.965059 -1.723622 H 3.151363 2.236467 -0.007264 C 0.476329 -0.730370 -3.112840 H 0.020390 -0.404579 -4.067024 H 0.423400 -1.825394 -3.088061 C 1.301794 -3.460433 -0.458363 H 1.108071 -3.371110 -1.531216 H 2.372504 -3.285872 -0.316519 H 1.042828 -4.483968 -0.127539 C 1.947066 -0.333343 -3.055057 H 2.086693 0.727609 -3.310118 H 2.479533 -0.904930 -3.831549 FeIIIOH_2F-CHD_carboxylate_tethered_CROSSED 68 Sum of electronic and thermal Free Energies= -2728.852294 Fe -0.598199 0.192522 0.346136 O 1.327178 -0.179846 -0.010003 N -1.334688 -0.810611 -1.463402 C -1.150519 0.182569 -2.568953 C -0.104084 1.261558 -2.285336 N -0.325392 1.948132 -0.988376 C 0.892500 2.698118 -0.576336 C 0.952666 3.144780 0.889189 C 1.084882 2.066489 1.976277 N -0.127042 1.237639 2.213910 C 0.124546 0.145858 3.203523 C 0.482287 -1.204633 2.580904 N -0.492830 -1.643374 1.547605 C 0.068854 -2.770277 0.753677 C -0.645536 -3.107893 -0.560816 C -0.614103 -2.089665 -1.711896 C -2.780290 -1.025092 -1.224045 C -3.377469 0.010793 -0.261851 O -2.530540 0.526009 0.575962 C -1.491403 2.848349 -1.060440 C -1.247050 2.071424 2.698809 C -1.788137 -2.001254 2.153149 O -4.575039 0.251804 -0.289469 H -0.881682 -0.335832 -3.503651 H -2.121285 0.660006 -2.753313 H 0.899812 0.823385 -2.275987 H -0.118866 1.986734 -3.119885 H 0.992633 3.590565 -1.221808 H 1.746352 2.048269 -0.780741 H 0.127325 3.833343 1.124395 H 1.861627 3.762715 0.970780 H 1.900553 1.384276 1.714439 H 1.360999 2.565197 2.924703 H 0.930468 0.435699 3.898827 H -0.781489 0.037028 3.812555 H 1.460230 -1.145512 2.096229 H 0.553485 -1.956059 3.388557 H 0.082262 -3.677364 1.385998 H 1.107559 -2.512128 0.533015 H -1.678212 -3.434082 -0.366375 H -0.143239 -4.008399 -0.949477 H 0.425006 -1.845669 -1.974780 H -1.046676 -2.571932 -2.607870 H -2.937200 -2.000027 -0.746435 H -3.353528 -1.045769 -2.163772 H -1.309923 3.663378 -1.783710 H -1.693026 3.284331 -0.076413 H -2.389587 2.299152 -1.359335 H -0.982661 2.568735 3.649395 H -2.134307 1.445677 2.836337 H -1.505343 2.835310 1.959477 H -1.664980 -2.805389 2.900368 H -2.483699 -2.347604 1.381707 H -2.242180 -1.124549 2.627014 C 3.505015 -1.817675 -0.251828 C 3.659512 -2.127377 -1.559555 H 3.709941 -3.152866 -1.930792 C 3.411777 -0.435852 0.167339 C 3.663460 -1.037438 -2.584607 C 4.012915 0.320076 -2.061886 C 3.848781 0.595549 -0.748449 H 1.382497 -0.539180 -0.906717 F 4.439787 -1.368728 -3.650831 H 3.406580 -0.216220 1.233614 F 2.348255 -0.956365 -3.111799 H 3.433517 -2.604008 0.501723 H 4.317693 1.066924 -2.797608 H 4.031196 1.599760 -0.361714 FeIIIOH_2F-CHD_carboxylate_untethered_CROSSED 73 Sum of electronic and thermal Free Energies= -2769.300078 Fe 0.903447 -0.014611 0.011403 O 2.695714 -0.463573 -0.575397 C 3.980060 -0.585113 -0.462611 O 4.619218 -0.426583 0.577566 C 4.684159 -0.929398 -1.767653 O -0.989451 0.474557 0.494930 H 5.763465 -1.049992 -1.609023 H 4.265751 -1.853348 -2.195685 H 4.505714 -0.125100 -2.498716 N 1.639767 1.942023 0.889282 N 0.307024 0.779204 -1.942581 N 0.243817 -2.021201 -0.913494 N 0.914085 -0.715883 2.062951 C 0.630727 2.961912 0.512467 C 0.453920 3.176827 -1.000525 C -0.315606 2.125327 -1.809116 C -0.704041 -0.201787 -2.416015 C -0.261294 -1.659615 -2.266611 C -0.805985 -2.611756 -0.047024 C -0.396427 -2.844796 1.416271 C -0.222102 -1.636208 2.345103 C 0.731898 0.556522 2.811539 C 1.670787 1.672250 2.351360 C 1.458196 0.828345 -2.863202 C 1.362481 -2.973026 -1.058975 C 2.197910 -1.357354 2.404994 C 2.981968 2.372486 0.453635 H -0.327838 2.668802 0.952435 H 0.918370 3.930500 0.967011 H 1.421429 3.401640 -1.473098 H -0.130555 4.105239 -1.108788 H -0.493875 2.527736 -2.824068 H -1.291704 1.973197 -1.345175 H -1.633755 -0.025909 -1.864347 H -0.943683 -0.022276 -3.480541 H 0.544320 -1.861895 -2.983600 H -1.104043 -2.310092 -2.560791 H -1.705191 -1.981154 -0.095512 H -1.115342 -3.585881 -0.474311 H -1.207730 -3.440854 1.864898 H 0.486226 -3.499505 1.459932 H -0.113914 -2.010341 3.380484 H -1.132723 -1.035382 2.313617 H 0.890898 0.387829 3.892761 H -0.308927 0.862126 2.676379 H 2.702164 1.401179 2.610108 H 1.434957 2.586166 2.926617 H 1.134907 1.146277 -3.870610 H 2.206100 1.533808 -2.486101 H 1.940284 -0.151506 -2.918361 H 1.012936 -3.933869 -1.480595 H 2.123098 -2.539433 -1.713121 H 1.839077 -3.163214 -0.091806 H 2.247019 -1.570716 3.488358 H 2.295683 -2.301581 1.857386 H 3.039843 -0.729358 2.098165 H 3.725408 1.640828 0.782284 H 3.035660 2.428689 -0.639057 H 3.231607 3.366736 0.870355 C -3.335610 1.920160 0.114071 C -4.187067 1.211600 -0.662102 C -2.789584 1.342530 1.319242 C -4.516765 -0.207400 -0.315274 C -4.242927 -0.592633 1.105584 C -3.391646 0.143764 1.856113 H -1.550531 -0.190654 0.073780 F -5.800462 -0.503636 -0.658188 H -2.204114 1.975163 1.983850 F -3.724218 -1.037467 -1.135081 H -3.043878 2.934825 -0.161885 H -4.609375 1.597422 -1.592189 H -3.143458 -0.161041 2.874077 H -4.706781 -1.515275 1.460292 ------------------------------------------------------ Thermodynamic cycles for the (L)(TMC) systems ------------------------------------------------------ 1. (L)(TMC)FeIIIOH complexes, sextet FeIIIOH_Br_u5_CROSSED.log 54 Sum of electronic and thermal Free Energies= -4684.033850 N 1.813853 -1.366119 -0.109488 N -1.155723 -1.883975 -0.486799 N -1.805801 1.379657 -0.103143 N 1.164616 1.890312 -0.447705 C -1.689685 -2.521111 0.735670 C 2.647255 -1.434272 1.114009 C 1.216370 -2.718713 -0.331260 C 2.669821 -0.930700 -1.254145 C 3.220423 0.499767 -1.144129 C 2.266322 1.662714 -1.433224 C 1.694584 2.502873 0.786631 C -2.651746 1.436168 1.111879 C 0.113853 2.749285 -1.070547 C -1.203991 2.734740 -0.304981 C -2.648132 0.956479 -1.261472 C -3.204627 -0.473771 -1.171984 C -2.265643 -1.650150 -1.459697 C -0.095483 -2.731114 -1.108020 O 0.042815 0.077106 -2.033568 Br -0.022403 -0.031701 2.363174 Fe 0.004873 0.007610 -0.152759 H -2.162344 -3.488508 0.491508 H -2.431519 -1.864135 1.203427 H -0.889419 -2.675614 1.465800 H 2.999744 -0.438209 1.399174 H 3.517986 -2.091175 0.941678 H 1.053909 -3.161912 0.658940 H 1.939899 -3.370523 -0.851285 H 3.523968 -1.629272 -1.321116 H 2.079786 -1.025341 -2.171586 H 4.012208 0.576847 -1.906737 H 3.741857 0.644913 -0.186418 H 2.856088 2.594675 -1.503661 H 1.790689 1.488856 -2.402799 H 2.175303 3.471394 0.562816 H 2.430067 1.834498 1.248675 H 0.890754 2.651188 1.514927 H -3.011417 0.438465 1.382381 H -3.517691 2.099301 0.938891 H -1.052461 3.166273 0.692309 H -1.923022 3.391875 -0.824746 H -3.503388 1.653537 -1.330186 H -2.049504 1.071781 -2.171205 H 2.054447 -1.822903 1.946425 H 0.072398 -2.373036 -2.128232 H -0.444559 -3.776334 -1.185109 H -1.823908 -1.518810 -2.453994 H -2.870627 -2.572779 -1.516436 H -3.994505 -0.540141 -1.937280 H -3.728937 -0.625854 -0.217405 H -0.039899 2.381228 -2.089022 H 0.470308 3.793138 -1.133024 H -2.065782 1.812019 1.954988 H -0.320085 -0.432905 -2.764922 FeIIIOH_Cl_u5_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2570.234541 N -1.787918 1.385952 0.122234 N 1.179947 1.868241 -0.242524 N 1.782932 -1.394500 0.124023 N -1.183097 -1.866715 -0.230495 C 1.701120 2.470542 1.002184 C -2.589975 1.439357 1.366015 C -1.180493 2.735056 -0.093417 C -2.662698 0.970290 -1.014023 C -3.228293 -0.455167 -0.911419 C -2.287736 -1.627882 -1.208251 C -1.705699 -2.458202 1.016535 C 2.590198 -1.448132 1.363975 C -0.145685 -2.739451 -0.855267 C 1.172970 -2.744038 -0.089690 C 2.650825 -0.978805 -1.016564 C 3.221871 0.445186 -0.916170 C 2.297367 1.633404 -1.204651 C 0.136949 2.736659 -0.862041 O -0.036710 -0.064626 -1.823632 Cl 0.017726 0.021229 2.402769 Fe -0.003077 -0.005103 0.058720 H 2.171547 3.447101 0.792414 H 2.442832 1.803194 1.454876 H 0.894410 2.595321 1.730845 H -2.959637 0.444076 1.630974 H -3.448737 2.121203 1.234990 H -1.021353 3.177253 0.897816 H -1.895291 3.392819 -0.617777 H -3.510211 1.678460 -1.066217 H -2.080584 1.066060 -1.936864 H -4.022066 -0.518936 -1.673195 H -3.750147 -0.599623 0.046186 H -2.887786 -2.553534 -1.277636 H -1.814694 -1.455949 -2.179716 H -2.179135 -3.435171 0.814909 H -2.446472 -1.786759 1.465176 H -0.899158 -2.580920 1.746571 H 2.961297 -0.453252 1.628694 H 3.447664 -2.131093 1.229848 H 1.018759 -3.185245 0.902989 H 1.886479 -3.401470 -0.616407 H 3.499651 -1.685060 -1.073169 H 2.064899 -1.084515 -1.936151 H -1.964633 1.785882 2.193243 H -0.029744 2.388080 -1.885838 H 0.501226 3.777587 -0.928297 H 1.863172 1.511840 -2.203540 H 2.911887 2.550663 -1.248160 H 4.017619 0.506313 -1.675819 H 3.741630 0.586619 0.042565 H 0.013503 -2.368846 -1.872157 H -0.516704 -3.778166 -0.920962 H 1.967827 -1.794128 2.193751 H 0.326902 0.445237 -2.554643 FeIIIOH_CN_u5_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.879184 N 1.757246 -1.408588 0.150409 N -1.206037 -1.849547 -0.215637 N -1.750283 1.420636 0.152494 N 1.207341 1.847414 -0.197623 C -1.719018 -2.429414 1.041259 C 2.514371 -1.454859 1.422066 C 1.140865 -2.753160 -0.079115 C 2.667112 -1.004399 -0.962569 C 3.246055 0.415271 -0.852527 C 2.323927 1.600680 -1.159060 C 1.712741 2.407746 1.070154 C -2.514756 1.463970 1.419453 C 0.191939 2.742622 -0.827268 C -1.133125 2.766257 -0.071765 C -2.651876 1.017679 -0.967578 C -3.235813 -0.400841 -0.863765 C -2.325511 -1.596229 -1.169605 C -0.181635 -2.735546 -0.840670 O 0.025308 0.045822 -1.831781 C -0.028668 -0.037869 2.157647 Fe 0.003762 0.006668 0.021765 H -2.215016 -3.397109 0.850510 H -2.438492 -1.743637 1.502360 H -0.903622 -2.572561 1.757477 H 2.886393 -0.460444 1.687110 H 3.370527 -2.146079 1.332306 H 0.986419 -3.209343 0.906498 H 1.848899 -3.406865 -0.616675 H 3.508812 -1.720696 -0.989542 H 2.108823 -1.101765 -1.900346 H 4.048937 0.469544 -1.605290 H 3.759771 0.552743 0.110444 H 2.936152 2.518955 -1.216558 H 1.862987 1.439516 -2.138883 H 2.206187 3.380298 0.898870 H 2.433538 1.717684 1.522971 H 0.893664 2.536381 1.785685 H -2.890995 0.469721 1.679165 H -3.368057 2.158473 1.327304 H -0.985396 3.221386 0.915560 H -1.838289 3.419985 -0.613133 H -3.493814 1.733503 -0.999145 H -2.086500 1.121193 -1.900720 H 1.859867 -1.786688 2.233026 H -0.017436 -2.386461 -1.864631 H -0.561827 -3.771068 -0.903755 H -1.888361 -1.460711 -2.164360 H -2.949719 -2.506759 -1.218922 H -4.039706 -0.449262 -1.615702 H -3.748874 -0.539697 0.099078 H 0.034630 2.379092 -1.847512 H 0.581971 3.774637 -0.886466 H -1.863964 1.790810 2.235576 N -0.032382 -0.041044 3.324599 H -0.208612 -0.358270 -2.673584 FeIIIOH_NC_u5_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.879520 N -1.751495 1.407836 0.159469 N 1.204665 1.844017 -0.202611 N 1.745062 -1.418537 0.160745 N -1.206534 -1.841695 -0.188815 C 1.707900 2.412746 1.064061 C -2.503412 1.449853 1.434118 C -1.139144 2.754219 -0.071117 C -2.665141 1.005737 -0.951643 C -3.247574 -0.411987 -0.838814 C -2.327772 -1.598869 -1.145852 C -1.704807 -2.395087 1.085188 C 2.503276 -1.460294 1.431200 C -0.195179 -2.740413 -0.820026 C 1.131307 -2.765442 -0.067483 C 2.651465 -1.016162 -0.955699 C 3.238974 0.400179 -0.846267 C 2.331953 1.598496 -1.149477 C 0.185675 2.736126 -0.828145 O -0.029908 -0.052748 -1.828407 N 0.026052 0.032927 2.081094 Fe -0.003955 -0.005956 0.030207 H 2.197017 3.386037 0.885335 H 2.430773 1.726944 1.519233 H 0.888299 2.538081 1.778056 H -2.858452 0.451656 1.707476 H -3.369842 2.127973 1.343394 H -0.988726 3.213785 0.913409 H -1.846574 3.404438 -0.613414 H -3.504555 1.724613 -0.977227 H -2.108079 1.100299 -1.890561 H -4.052153 -0.465628 -1.589788 H -3.759120 -0.546935 0.125648 H -2.939928 -2.517529 -1.196600 H -1.871388 -1.441495 -2.128409 H -2.189350 -3.373384 0.922081 H -2.431743 -1.707858 1.532041 H -0.883470 -2.506782 1.800379 H 2.862366 -0.462780 1.701806 H 3.366790 -2.141814 1.337532 H 0.986473 -3.224931 0.918133 H 1.836610 -3.415073 -0.613365 H 3.491545 -1.734070 -0.986185 H 2.088921 -1.117340 -1.890914 H -1.849825 1.796766 2.238696 H 0.023243 2.392570 -1.854437 H 0.569985 3.770261 -0.886520 H 1.904594 1.473930 -2.150512 H 2.956172 2.509412 -1.186590 H 4.045077 0.449787 -1.595686 H 3.748993 0.534457 0.118752 H -0.039963 -2.378594 -1.841144 H -0.588271 -3.771353 -0.876394 H 1.852359 -1.803638 2.239671 C 0.028890 0.031390 3.257618 H 0.271601 0.410234 -2.617159 FeIIIOH_NCS_u5_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2601.014283 N -1.691000 -0.585235 -1.385497 N 1.280020 -0.606893 -1.789193 N 1.761188 0.155654 1.410502 N -1.126019 -0.514587 1.901231 C 1.605387 0.653439 -2.483183 C -2.582739 0.582259 -1.562687 C -1.048530 -0.898571 -2.701242 C -2.465204 -1.741833 -0.847750 C -3.067570 -1.536669 0.551941 C -2.138656 -1.602150 1.770207 C -1.770666 0.742757 2.330382 C 2.330232 1.518167 1.308194 C -0.047026 -0.920270 2.847218 C 1.182194 -0.017500 2.779365 C 2.814199 -0.859536 1.112624 C 3.380865 -0.815516 -0.315429 C 2.517465 -1.372029 -1.453115 C 0.365992 -1.462356 -2.601186 O 0.314156 -2.178945 0.173000 N -0.222732 1.647836 -0.163739 Fe 0.050797 -0.330459 0.023788 H 2.122442 0.451523 -3.437497 H 2.252875 1.271890 -1.851467 H 0.694653 1.229943 -2.677348 H -2.962891 0.932506 -0.597983 H -3.436798 0.318508 -2.211018 H -1.033452 0.030758 -3.283937 H -1.672637 -1.610027 -3.268560 H -3.293367 -1.953294 -1.549132 H -1.797532 -2.611328 -0.844703 H -3.788463 -2.357913 0.692454 H -3.679455 -0.623196 0.580527 H -2.759321 -1.609439 2.684473 H -1.601597 -2.557405 1.754809 H -2.247294 0.618658 3.318328 H -2.532473 1.039428 1.600982 H -1.035765 1.552424 2.379566 H 2.632677 1.736691 0.279345 H 3.208851 1.618125 1.969483 H 0.921028 0.980750 3.151451 H 1.947138 -0.414197 3.468304 H 3.647682 -0.703460 1.822279 H 2.382620 -1.848598 1.304625 H -2.028432 1.408779 -2.017179 H 0.343126 -2.445972 -2.122310 H 0.769291 -1.584152 -3.622749 H 2.195710 -2.383010 -1.183549 H 3.136682 -1.441579 -2.366028 H 4.282990 -1.448041 -0.299018 H 3.752785 0.191392 -0.556871 H 0.235732 -1.950731 2.610741 H -0.428094 -0.915314 3.884310 H 1.578787 2.259563 1.595144 C -0.388901 2.819221 -0.268626 S -0.613465 4.408342 -0.410248 H 0.041518 -2.907154 0.740592 FeIIIOH_OH_u5_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2185.886533 N -1.730755 1.447033 0.228809 N 1.236935 1.822997 -0.110324 N 1.742364 -1.422471 0.230746 N -1.234162 -1.831713 -0.140096 C 1.726420 2.357982 1.172168 C -2.461124 1.491044 1.509178 C -1.092108 2.778845 0.001173 C -2.640530 1.054163 -0.881931 C -3.245810 -0.356567 -0.773374 C -2.359840 -1.572575 -1.078527 C -1.731176 -2.386871 1.131475 C 2.455101 -1.461233 1.524254 C -0.216607 -2.723236 -0.761100 C 1.106447 -2.755291 0.003057 C 2.665643 -1.038056 -0.871287 C 3.264687 0.373465 -0.758319 C 2.355850 1.570309 -1.062913 C 0.238708 2.729959 -0.744517 O 0.036237 0.075647 -1.752341 O -0.006900 -0.085986 2.042277 H -0.783117 -0.099197 2.613286 Fe 0.014319 0.002358 0.164883 H 2.187755 3.352633 1.035995 H 2.471807 1.677161 1.598473 H 0.903356 2.422329 1.891832 H -2.877004 0.507702 1.754545 H -3.291945 2.218273 1.466137 H -0.943514 3.240001 0.986065 H -1.780957 3.442305 -0.550628 H -3.474083 1.781141 -0.920574 H -2.069460 1.140875 -1.813497 H -4.056166 -0.393897 -1.519226 H -3.755867 -0.485409 0.192888 H -3.002947 -2.471645 -1.112510 H -1.939668 -1.459086 -2.084659 H -2.186606 -3.381777 0.978270 H -2.488619 -1.718839 1.557979 H -0.914090 -2.456796 1.856323 H 2.888630 -0.482948 1.753776 H 3.264330 -2.213320 1.499873 H 0.943345 -3.208863 0.988705 H 1.803534 -3.422035 -0.533977 H 3.496765 -1.768274 -0.899066 H 2.104123 -1.117648 -1.809587 H -1.773651 1.780543 2.311639 H 0.078570 2.358166 -1.760786 H 0.643882 3.756988 -0.806073 H 1.895559 1.412168 -2.043229 H 2.978642 2.482996 -1.115939 H 4.069294 0.419807 -1.510220 H 3.779188 0.502298 0.205716 H -0.041609 -2.371476 -1.782563 H -0.603201 -3.756927 -0.830317 H 1.739262 -1.690901 2.318520 H -0.367154 -0.457484 -2.443577 FeIIIOH_NH2_u5_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2165.998954 N 1.794125 -1.399361 0.224837 N -1.196746 -1.868431 -0.134712 N -1.793482 1.400109 0.226136 N 1.200063 1.866159 -0.128579 C -1.701461 -2.451255 1.121009 C 2.573048 -1.453885 1.477426 C 1.171139 -2.738291 0.007567 C 2.670405 -0.982894 -0.903771 C 3.238215 0.443232 -0.798200 C 2.303406 1.621883 -1.099271 C 1.709433 2.454449 1.120317 C -2.573784 1.461632 1.476671 C 0.157702 2.724817 -0.756767 C -1.166375 2.737899 0.004531 C -2.664972 0.981496 -0.904855 C -3.237878 -0.442415 -0.794604 C -2.314391 -1.631851 -1.090119 C -0.155755 -2.734830 -0.750044 O 0.016235 0.091078 -1.738989 Fe 0.003498 0.005533 0.207110 H -2.146084 -3.448367 0.947356 H -2.467628 -1.795876 1.552388 H -0.891087 -2.523713 1.853666 H 2.964781 -0.463744 1.736098 H 3.424363 -2.152254 1.382240 H 1.014885 -3.185275 0.997415 H 1.874141 -3.403554 -0.525181 H 3.518465 -1.692011 -0.964519 H 2.085262 -1.068819 -1.825722 H 4.037727 0.504378 -1.554664 H 3.756748 0.585334 0.162228 H 2.912779 2.542739 -1.174783 H 1.829045 1.443396 -2.068860 H 2.150713 3.452260 0.940770 H 2.480412 1.803833 1.551318 H 0.902733 2.529156 1.857488 H -2.979611 0.476440 1.733148 H -3.416078 2.171110 1.381588 H -1.012270 3.187370 0.993964 H -1.870018 3.400846 -0.530696 H -3.512575 1.690592 -0.972448 H -2.068299 1.063708 -1.820276 H 1.926114 -1.788109 2.295414 H 0.007828 -2.391903 -1.776634 H -0.515327 -3.778913 -0.815715 H -1.880451 -1.492937 -2.086552 H -2.931950 -2.548424 -1.141371 H -4.040567 -0.505021 -1.547342 H -3.752054 -0.582684 0.168054 H -0.002968 2.336501 -1.766302 H 0.520248 3.767299 -0.835320 H -1.923585 1.784326 2.296833 N -0.010430 -0.007769 2.141545 H -0.831004 -0.027143 2.745976 H 0.801276 -0.046814 2.756729 H -0.193885 -0.591081 -2.383164 FeIIIOH_N3_u5_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2274.200846 N 1.723185 -1.382084 -0.258692 N -1.233302 -1.657056 -0.732439 N -1.706345 1.492453 0.272894 N 1.260356 1.899697 0.053998 C -1.764002 -2.457783 0.387069 C 2.440798 -1.690438 0.998000 C 1.089212 -2.633557 -0.774654 C 2.665497 -0.780261 -1.246541 C 3.278130 0.566625 -0.829840 C 2.395303 1.817517 -0.911884 C 1.741578 2.185143 1.418458 C -2.460708 1.295186 1.528855 C 0.281464 2.925910 -0.408813 C -1.059831 2.841189 0.314142 C -2.608783 1.336472 -0.902903 C -3.226832 -0.060697 -1.077225 C -2.345840 -1.195852 -1.612909 C -0.228189 -2.426464 -1.519161 O 0.079322 0.507847 -1.917341 N -0.050211 -0.316467 1.855585 Fe 0.012207 0.080394 -0.077694 H -2.318036 -3.336430 0.012807 H -2.437418 -1.847477 0.999377 H -0.952069 -2.805373 1.034254 H 2.750688 -0.770421 1.503224 H 3.334422 -2.306085 0.793021 H 0.919810 -3.292726 0.085929 H 1.787378 -3.169206 -1.440584 H 3.488141 -1.500146 -1.414868 H 2.120413 -0.656240 -2.189061 H 4.106541 0.748848 -1.533365 H 3.763414 0.487019 0.154561 H 3.031885 2.710360 -0.771542 H 1.956289 1.866206 -1.913346 H 2.234092 3.172594 1.461535 H 2.458781 1.417102 1.729448 H 0.909051 2.156589 2.129575 H -2.865644 0.279713 1.583684 H -3.294220 2.016733 1.596640 H -0.924779 3.103685 1.370930 H -1.738894 3.600801 -0.110017 H -3.433800 2.066100 -0.801755 H -2.030941 1.602282 -1.795808 H 1.789439 -2.242939 1.682458 H -0.044230 -1.882319 -2.450617 H -0.633989 -3.417279 -1.793082 H -1.909967 -0.884372 -2.569054 H -2.992626 -2.063722 -1.836927 H -4.031251 0.056678 -1.820979 H -3.743497 -0.373778 -0.158146 H 0.136979 2.764507 -1.481276 H 0.697440 3.939347 -0.262453 H -1.790051 1.427226 2.383608 N -0.120942 -1.055002 2.789412 N -0.184785 -1.768179 3.695157 H -0.297774 0.148229 -2.726378 FeIIIOH_OOCCF3_u5_CROSSED.log Sum of electronic and thermal Free Energies= -2635.947163 60 N -0.719509 -1.713393 1.373603 N -0.068009 1.156009 1.950908 N -0.491928 1.868779 -1.261918 N -1.812828 -0.799744 -1.586611 C 1.397286 1.221200 2.121690 C 0.258550 -2.755672 0.987066 C -0.367186 -1.210299 2.739692 C -2.107694 -2.263703 1.327879 C -2.593166 -2.712429 -0.058283 C -2.947739 -1.628627 -1.082020 C -0.950052 -1.577713 -2.497317 C 0.890445 2.216451 -1.662292 C -2.340501 0.428813 -2.249242 C -1.262663 1.481507 -2.487529 C -1.118742 3.018838 -0.543385 C -0.441391 3.412911 0.779051 C -0.660192 2.523818 2.009222 C -0.683183 0.264581 2.975801 O -2.463724 0.613298 0.608202 C 2.156997 -0.625360 -1.095125 C 3.488807 -0.571964 -0.289785 O 1.139325 -0.384426 -0.364639 O 2.212418 -0.829128 -2.296121 F 3.780311 0.710682 0.012509 F 3.398982 -1.245305 0.876206 F 4.515150 -1.075916 -0.973283 Fe -0.736672 0.119854 0.104586 H 1.651877 1.657359 3.103175 H 1.842697 1.834504 1.332475 H 1.834176 0.223242 2.039198 H 0.107568 -3.059758 -0.053263 H 0.152585 -3.641354 1.637144 H 0.706754 -1.380741 2.881983 H -0.882408 -1.810402 3.508241 H -2.149668 -3.132691 2.009693 H -2.780530 -1.491674 1.719038 H -3.528537 -3.267692 0.117681 H -1.906335 -3.455857 -0.489402 H -3.436441 -2.106060 -1.950694 H -3.664412 -0.937472 -0.626836 H -1.505060 -1.861965 -3.408401 H -0.610574 -2.491311 -1.996336 H -0.052103 -1.011993 -2.763906 H 1.538611 2.315202 -0.786142 H 0.899967 3.166038 -2.224765 H -0.537091 1.104287 -3.218421 H -1.729249 2.373317 -2.938865 H -1.090988 3.894367 -1.217404 H -2.170196 2.764332 -0.366156 H 1.272286 -2.357327 1.073736 H -1.766240 0.422153 2.956284 H -0.330361 0.542843 3.984965 H -1.736755 2.417615 2.184691 H -0.250117 3.041543 2.894881 H -0.859413 4.395445 1.050367 H 0.631167 3.600008 0.622954 H -3.123706 0.832322 -1.600006 H -2.798093 0.167152 -3.220127 H -2.901932 1.093792 1.318776 H 1.300311 1.425787 -2.296641 FeIIIOH_thiolate_u5_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2546.873758 H -0.137150 0.099285 -2.682869 Fe 0.055903 0.095198 0.000668 O 0.249511 0.424937 -1.864241 N -1.581612 1.702331 0.172833 C -0.823424 2.986964 0.195917 H -1.398560 3.782877 -0.309561 H -0.735120 3.291986 1.246671 C 0.560698 2.912686 -0.432560 H 0.469187 2.714691 -1.504783 H 1.064347 3.887556 -0.299924 N 1.411443 1.821525 0.126842 C 2.597009 1.652998 -0.767709 H 3.273072 2.511334 -0.598753 H 2.216096 1.716807 -1.791860 C 3.403198 0.358505 -0.640133 H 3.849227 0.264398 0.361020 H 4.263963 0.488269 -1.316124 C 2.722198 -0.950642 -1.066279 H 2.204985 -0.797988 -2.019931 H 3.502634 -1.721286 -1.211274 N 1.724429 -1.477310 -0.092747 C 1.020409 -2.692443 -0.606526 H 1.683716 -3.251690 -1.289330 H 0.840031 -3.353694 0.247029 C -0.296465 -2.441887 -1.346142 H -0.076649 -1.967381 -2.306935 H -0.756136 -3.422777 -1.563965 N -1.275312 -1.565567 -0.638525 C -2.299182 -1.069992 -1.609560 H -3.013935 -1.889502 -1.807505 H -1.790301 -0.876606 -2.560084 C -3.099839 0.179750 -1.216164 H -3.711124 -0.019776 -0.324066 H -3.833132 0.312750 -2.027976 C -2.378305 1.532153 -1.076417 H -1.702684 1.686436 -1.924702 H -3.145179 2.329204 -1.103845 S -0.427155 -0.616737 2.225927 C 1.813273 2.087849 1.520694 H 2.381408 3.031606 1.599114 H 2.436230 1.264921 1.890286 H 0.928852 2.146744 2.167658 C 2.414285 -1.833738 1.166561 H 3.216138 -2.568706 0.971905 H 1.701744 -2.248873 1.883894 H 2.854001 -0.945988 1.631714 C -1.953291 -2.223352 0.510958 H -2.260517 -3.246050 0.222158 H -2.871801 -1.656062 0.706666 C -2.486094 1.690040 1.342059 H -3.003897 0.730408 1.425135 H -1.907076 1.820219 2.262053 H -3.230869 2.502459 1.256200 C -1.145447 -2.257821 1.805850 H -0.351877 -3.017356 1.771023 H -1.821507 -2.558347 2.620581 FeIIIOH_carboxylate-tethered_u5_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2297.977623 Fe -0.125455 0.085994 -0.160771 O -0.410410 0.398123 -1.963886 N 1.659969 -1.210818 -0.433245 C 1.078319 -2.549509 -0.774361 C -0.350528 -2.507308 -1.317021 N -1.286750 -1.776093 -0.417879 C -2.550012 -1.432907 -1.133101 C -3.430838 -0.372920 -0.459574 C -2.908680 1.071138 -0.394319 N -1.784109 1.315297 0.561822 C -1.283785 2.727422 0.476501 C -0.100509 2.909539 -0.471131 N 1.018479 1.972805 -0.167886 C 1.993167 1.949610 -1.295771 C 2.999883 0.791882 -1.304220 C 2.487422 -0.639466 -1.531196 C 2.373143 -1.283847 0.857593 C 1.427290 -1.024671 2.038868 O 0.351134 -0.370281 1.718954 C -1.565090 -2.551729 0.805515 C -2.199855 1.037275 1.954789 C 1.673624 2.307537 1.109674 O 1.731319 -1.382290 3.164260 H 1.721558 -3.061578 -1.508512 H 1.103619 -3.162054 0.135556 H -0.368959 -2.005643 -2.289621 H -0.697592 -3.544981 -1.471488 H -3.141442 -2.357288 -1.263852 H -2.264651 -1.070833 -2.126530 H -3.766444 -0.710855 0.532102 H -4.351207 -0.326834 -1.063597 H -2.558162 1.379159 -1.387434 H -3.747787 1.729478 -0.104832 H -2.100004 3.398383 0.162795 H -0.999664 3.036691 1.489878 H -0.414220 2.711592 -1.501690 H 0.247109 3.956656 -0.410596 H 2.556115 2.900857 -1.290036 H 1.404714 1.916978 -2.218956 H 3.645492 0.835010 -0.414224 H 3.681438 0.998518 -2.144863 H 1.875910 -0.672084 -2.441852 H 3.359813 -1.297806 -1.695216 H 3.144960 -0.505714 0.907705 H 2.894236 -2.244125 0.991662 H -2.064732 -3.504072 0.555967 H -2.212824 -1.978700 1.476969 H -0.639669 -2.761588 1.350580 H -3.030351 1.701969 2.248459 H -1.345606 1.180626 2.623696 H -2.522748 -0.002486 2.058922 H 2.057911 3.342423 1.094074 H 2.512082 1.627637 1.293429 H 0.971615 2.188043 1.941580 H -0.179460 0.201762 -2.877818 FeIIIOH_carboxylate-untethered_u5_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2338.425403 Fe -0.050198 -0.049299 -0.263078 O 0.217357 0.104923 1.655631 C 0.395315 0.645037 2.825197 O 0.244413 1.841152 3.060459 C 0.848897 -0.323484 3.903576 O -0.305525 -0.253983 -2.123127 H 0.887804 0.174529 4.880607 H 0.178051 -1.194464 3.952421 H 1.851299 -0.700911 3.646110 N 1.573962 1.456418 -0.560447 N 1.266334 -1.836324 -0.435364 N -1.653544 -1.528584 0.230010 N -1.429583 1.643932 -0.610508 C 2.374303 0.975731 -1.723450 C 3.087716 -0.370531 -1.514481 C 2.257402 -1.660493 -1.535282 C 0.253091 -2.868761 -0.795808 C -0.967138 -2.853136 0.122019 C -2.718923 -1.364215 -0.801658 C -3.403437 0.011308 -0.826064 C -2.618550 1.199599 -1.394432 C -0.560205 2.510592 -1.457614 C 0.830060 2.719340 -0.864307 C 1.949845 -2.179477 0.826860 C -2.227679 -1.401835 1.586516 C -1.835263 2.331282 0.630738 C 2.457826 1.696224 0.601325 H 1.701158 0.914697 -2.586301 H 3.143451 1.738355 -1.946551 H 3.720989 -0.334853 -0.615969 H 3.798131 -0.468967 -2.350943 H 2.949633 -2.521925 -1.520656 H 1.716912 -1.721059 -2.487115 H -0.058468 -2.689764 -1.829923 H 0.705762 -3.876068 -0.760016 H -0.663645 -3.145390 1.134824 H -1.677902 -3.622876 -0.224100 H -2.262775 -1.561530 -1.778539 H -3.491666 -2.133911 -0.618928 H -4.280317 -0.102521 -1.483880 H -3.826704 0.251917 0.160675 H -3.304317 2.060796 -1.496404 H -2.255929 0.932419 -2.391803 H -1.034288 3.499027 -1.597769 H -0.481478 2.026366 -2.435786 H 0.745435 3.275305 0.077519 H 1.419101 3.350241 -1.552029 H 2.474792 -3.146345 0.735327 H 2.678894 -1.401621 1.078750 H 1.228034 -2.224388 1.646907 H -3.041617 -2.133452 1.732939 H -1.444457 -1.571831 2.329537 H -2.621060 -0.393599 1.747822 H -2.354684 3.277835 0.397963 H -2.518976 1.691061 1.200087 H -0.968900 2.516867 1.274474 H 1.878604 2.137413 1.416815 H 2.884814 0.755734 0.963637 H 3.280638 2.378665 0.324243 H 0.059138 -0.841896 -2.792274 2. (L)(TMC)FeIIIOH complexes, quartet FeIIIOH_Br_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -4684.019328 N -2.120638 1.002303 -0.081873 N 0.694171 1.988317 -0.428599 N 2.124047 -0.998733 -0.094379 N -0.696512 -1.981520 -0.458838 C 1.080603 2.683088 0.824670 C -2.947706 0.899627 1.136085 C -1.786847 2.431934 -0.299445 C -2.853679 0.407409 -1.227620 C -3.042427 -1.113881 -1.134262 C -1.832848 -1.997833 -1.442592 C -1.100374 -2.709099 0.767463 C 2.948371 -0.914228 1.128201 C 0.486080 -2.643035 -1.095787 C 1.786780 -2.425278 -0.333653 C 2.864364 -0.386453 -1.222817 C 3.048955 1.135044 -1.111256 C 1.850232 2.047920 -1.385333 C -0.486989 2.665630 -1.057593 O -0.084669 0.004621 -2.017307 Br -0.002548 -0.030157 2.280737 Fe -0.003953 0.002742 -0.184603 H 1.390834 3.715456 0.593474 H 1.906244 2.150394 1.306235 H 0.242945 2.697239 1.525845 H -3.124175 -0.148646 1.400165 H -3.923728 1.398748 0.987614 H -1.723551 2.907934 0.687597 H -2.600465 2.950282 -0.839677 H -3.851356 0.883112 -1.295888 H -2.304432 0.647198 -2.145015 H -3.792705 -1.380969 -1.895999 H -3.504430 -1.394294 -0.176199 H -2.168071 -3.046193 -1.524933 H -1.416661 -1.700332 -2.408248 H -1.421023 -3.730568 0.503173 H -1.923809 -2.182057 1.258919 H -0.268945 -2.756170 1.475377 H 3.121337 0.129443 1.412012 H 3.925441 -1.408821 0.973302 H 1.719901 -2.912485 0.647427 H 2.600817 -2.937805 -0.878474 H 3.866859 -0.851099 -1.290946 H 2.350543 -0.645013 -2.158582 H -2.428037 1.363535 1.980189 H -0.573270 2.282617 -2.078327 H -0.293782 3.750651 -1.113605 H 1.460004 1.861440 -2.392846 H 2.207582 3.091749 -1.398167 H 3.800265 1.415558 -1.866520 H 3.510940 1.391216 -0.147385 H 0.565590 -2.244890 -2.111723 H 0.296695 -3.727555 -1.174304 H 2.426440 -1.393929 1.961536 H 0.700749 0.213869 -2.534234 FeIIIOH_Cl_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2570.220797 N 2.104600 -1.010116 0.132247 N -0.707566 -1.971733 -0.216965 N -2.109018 1.012524 0.131490 N 0.709228 1.972484 -0.217490 C -1.101172 -2.650747 1.039831 C 2.896421 -0.906213 1.372514 C 1.768413 -2.438719 -0.090789 C 2.858038 -0.414104 -0.998082 C 3.055998 1.105494 -0.892190 C 1.853424 2.002818 -1.190912 C 1.105368 2.651712 1.038224 C -2.888153 0.908147 1.381660 C -0.461072 2.665463 -0.841173 C -1.771241 2.441004 -0.094683 C -2.884169 0.415312 -0.980259 C -3.059102 -1.108083 -0.889563 C -1.853868 -2.005677 -1.184464 C 0.464567 -2.661722 -0.846123 O 0.088932 -0.031142 -1.814758 Cl 0.000207 0.001089 2.307477 Fe 0.006572 -0.002089 0.016507 H -1.427572 -3.680632 0.819659 H -1.916369 -2.101322 1.520129 H -0.262018 -2.668304 1.739561 H 3.087024 0.141706 1.627212 H 3.866677 -1.425958 1.261469 H 1.707076 -2.919609 0.894056 H 2.579305 -2.955659 -0.636223 H 3.853918 -0.895406 -1.056726 H 2.319806 -0.644626 -1.924793 H 3.807805 1.374391 -1.651791 H 3.520509 1.374490 0.067864 H 2.196660 3.050341 -1.250406 H 1.443884 1.724836 -2.165514 H 1.430836 3.681834 0.817632 H 1.922242 2.101811 1.514852 H 0.268557 2.668872 1.741081 H -3.077125 -0.139897 1.636785 H -3.858051 1.429989 1.280864 H -1.711818 2.922631 0.889505 H -2.579254 2.958632 -0.643052 H -3.888905 0.879520 -1.012205 H -2.406201 0.686893 -1.932753 H 2.338917 -1.345296 2.205697 H 0.549435 -2.275302 -1.865829 H 0.260305 -3.744825 -0.902738 H -1.446811 -1.763721 -2.171145 H -2.205470 -3.050853 -1.234319 H -3.811953 -1.379680 -1.646671 H -3.517991 -1.379786 0.071825 H -0.536769 2.309744 -1.873543 H -0.260930 3.749973 -0.888305 H -2.319886 1.344840 2.208243 H -0.693104 0.205102 -2.327558 FeIIIOH_CN_u3_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.876479 N -1.908761 1.242167 0.163660 N 0.984480 1.888566 -0.184264 N 1.911056 -1.234442 0.161347 N -0.989835 -1.890740 -0.189573 C 1.433306 2.481393 1.097601 C -2.674487 1.205345 1.429372 C -1.418885 2.632475 -0.048625 C -2.763115 0.762143 -0.959370 C -3.184313 -0.710943 -0.860739 C -2.125021 -1.774396 -1.161117 C -1.458248 -2.505693 1.070735 C 2.680587 -1.208815 1.424816 C 0.093276 -2.711128 -0.812265 C 1.415557 -2.623985 -0.058092 C 2.761465 -0.749859 -0.961196 C 3.192232 0.719756 -0.848518 C 2.148159 1.804550 -1.125653 C -0.093679 2.724261 -0.796929 O -0.037935 -0.092103 -1.829972 C -0.008544 -0.020466 1.984350 Fe -0.000221 -0.001079 0.004998 H 1.861946 3.483112 0.926348 H 2.189996 1.839144 1.558364 H 0.597002 2.555479 1.797919 H -2.962380 0.179727 1.679138 H -3.587473 1.821133 1.344106 H -1.311571 3.097622 0.938932 H -2.170690 3.229253 -0.593346 H -3.674280 1.388335 -0.991278 H -2.209155 0.919871 -1.891939 H -3.965612 -0.855173 -1.624348 H -3.689763 -0.910643 0.095587 H -2.615950 -2.762271 -1.216574 H -1.682585 -1.561233 -2.137792 H -1.897550 -3.498370 0.873222 H -2.212444 -1.866579 1.540819 H -0.630168 -2.608209 1.778191 H 2.973389 -0.186532 1.683197 H 3.591286 -1.827027 1.332823 H 1.307508 -3.089758 0.929323 H 2.170554 -3.218103 -0.601553 H 3.672155 -1.376039 -1.002759 H 2.204471 -0.906794 -1.892444 H -2.056652 1.581391 2.250103 H -0.228477 2.400404 -1.834717 H 0.225515 3.780294 -0.829163 H 1.759121 1.673273 -2.142916 H 2.649598 2.788005 -1.125633 H 3.975022 0.871275 -1.608775 H 3.696121 0.905209 0.110815 H 0.219271 -2.350472 -1.836987 H -0.220676 -3.768748 -0.855352 H 2.063399 -1.589005 2.244025 N -0.007872 -0.026009 3.150298 H 0.355103 0.621694 -2.344003 FeIIIOH_NC_u3_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.869160 N 2.083827 -1.021576 0.168465 N -0.710371 -1.961371 -0.184482 N -2.086410 1.023155 0.170779 N 0.709939 1.963550 -0.184430 C -1.074169 -2.600790 1.102135 C 2.823363 -0.913431 1.439397 C 1.760364 -2.450349 -0.077099 C 2.868682 -0.416130 -0.936027 C 3.067882 1.102159 -0.817208 C 1.874039 2.006367 -1.131905 C 1.078556 2.603049 1.100262 C -2.810455 0.913505 1.452280 C -0.446115 2.672333 -0.814705 C -1.763753 2.452555 -0.078011 C -2.892983 0.417202 -0.914880 C -3.073327 -1.104485 -0.810819 C -1.877887 -2.009435 -1.123731 C 0.447239 -2.668358 -0.820162 O 0.085141 -0.025425 -1.814751 N 0.003153 -0.000052 1.952949 Fe 0.005618 -0.001278 -0.004859 H -1.401326 -3.638205 0.923877 H -1.882214 -2.040897 1.581664 H -0.219808 -2.595471 1.783043 H 2.986223 0.135435 1.708890 H 3.805636 -1.416092 1.366500 H 1.717801 -2.953459 0.897339 H 2.567787 -2.947457 -0.644310 H 3.864645 -0.898932 -0.971529 H 2.354880 -0.642187 -1.878219 H 3.833853 1.372338 -1.561923 H 3.517404 1.363673 0.151992 H 2.220173 3.053801 -1.171177 H 1.483428 1.742139 -2.118782 H 1.406153 3.640211 0.920977 H 1.887865 2.041620 1.575662 H 0.227147 2.598981 1.785301 H -2.969902 -0.135680 1.722219 H -3.792724 1.417120 1.391659 H -1.722545 2.956465 0.895706 H -2.570160 2.948795 -0.646772 H -3.895802 0.885944 -0.924846 H -2.434507 0.679317 -1.879782 H 2.243185 -1.369692 2.247603 H 0.525658 -2.290193 -1.843803 H 0.232738 -3.749876 -0.867029 H -1.493086 -1.781103 -2.123302 H -2.231530 -3.054648 -1.152614 H -3.841567 -1.375980 -1.552222 H -3.516348 -1.368710 0.160061 H -0.515860 2.319626 -1.848722 H -0.236105 3.755199 -0.854763 H -2.218852 1.368357 2.252393 C 0.008986 -0.001306 3.129154 H -0.702949 0.172921 -2.335789 FeIIIOH_NCS_u3_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2601.003329 N 1.960995 0.076910 1.182896 N -0.892677 -0.237747 1.972056 N -1.937822 -0.487805 -1.137991 N 0.933471 -0.835205 -1.797954 C -1.366009 1.110761 2.350966 C 2.643293 1.357034 0.901153 C 1.526354 0.069616 2.608760 C 2.851659 -1.067217 0.853309 C 3.218949 -1.182647 -0.633277 C 2.152709 -1.688258 -1.608909 C 1.283775 0.356667 -2.605733 C -2.711267 0.761423 -1.293585 C -0.131377 -1.636395 -2.479968 C -1.491527 -0.947001 -2.481171 C -2.747967 -1.512906 -0.426653 C -3.115707 -1.147773 1.018405 C -2.011192 -1.231386 2.074909 C 0.224363 -0.683283 2.861461 O 0.048318 -2.130904 0.460595 N -0.063156 1.546321 -0.265786 Fe 0.018527 -0.353507 0.055975 H -1.780578 1.094912 3.372851 H -2.139997 1.446503 1.653795 H -0.545528 1.832402 2.303080 H 2.850076 1.465188 -0.168144 H 3.596926 1.417785 1.455588 H 1.415310 1.114712 2.923061 H 2.312515 -0.364562 3.250350 H 3.787391 -0.963041 1.433926 H 2.353197 -1.984623 1.189862 H 4.036157 -1.918805 -0.694281 H 3.661107 -0.244615 -0.998313 H 2.617256 -1.827093 -2.600330 H 1.826469 -2.688964 -1.297053 H 1.686317 0.045925 -3.583903 H 2.032837 0.955558 -2.079148 H 0.403954 0.987819 -2.754162 H -2.931858 1.207565 -0.319082 H -3.662751 0.565223 -1.819606 H -1.455869 -0.069627 -3.138311 H -2.230707 -1.635593 -2.925528 H -3.681402 -1.678516 -0.997001 H -2.177551 -2.449670 -0.430808 H 2.004195 2.194578 1.196738 H 0.366668 -1.752720 2.682678 H -0.067029 -0.546658 3.917370 H -1.554508 -2.223743 2.027150 H -2.463747 -1.112906 3.075089 H -3.873788 -1.882101 1.334989 H -3.633611 -0.178157 1.058247 H -0.206032 -2.604087 -1.971889 H 0.169724 -1.841353 -3.521601 H -2.130890 1.492661 -1.864666 C -0.120748 2.715867 -0.433825 H 0.486030 -2.729515 -0.154983 S -0.198504 4.314351 -0.662730 FeIIIOH_OH_u3_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2185.882946 N 2.009818 -1.135951 0.234636 N -0.836859 -1.953522 -0.109760 N -2.005362 1.126009 0.238272 N 0.829530 1.953103 -0.117205 C -1.207758 -2.548123 1.186910 C 2.746185 -1.075396 1.506437 C 1.610882 -2.544037 -0.020711 C 2.816943 -0.560021 -0.868041 C 3.125926 0.939963 -0.731540 C 2.012822 1.950752 -1.030181 C 1.201431 2.538395 1.188252 C -2.690441 1.033434 1.538053 C -0.292053 2.717718 -0.734298 C -1.621100 2.538093 -0.001183 C -2.841713 0.562334 -0.846832 C -3.134305 -0.941490 -0.720334 C -2.005957 -1.928185 -1.039887 C 0.278929 -2.702826 -0.751005 O -0.033176 -0.087698 -1.724427 O -0.066640 0.033201 1.910172 H 0.781524 -0.086295 2.355277 Fe -0.012704 0.003974 0.104134 H -1.534530 -3.594562 1.054195 H -2.018004 -1.969782 1.641391 H -0.360310 -2.505679 1.877144 H 2.989076 -0.040772 1.776007 H 3.693908 -1.643813 1.455221 H 1.554818 -3.053098 0.950375 H 2.390214 -3.072894 -0.598930 H 3.778776 -1.106508 -0.931383 H 2.268959 -0.736733 -1.801635 H 3.916512 1.159628 -1.467097 H 3.589524 1.154986 0.242513 H 2.448849 2.966055 -1.026815 H 1.651518 1.784292 -2.052867 H 1.497096 3.594755 1.066758 H 2.042612 1.983281 1.616237 H 0.365868 2.456255 1.888275 H -2.925461 -0.007934 1.779158 H -3.630633 1.617080 1.533490 H -1.559331 3.035839 0.974969 H -2.403726 3.072553 -0.569636 H -3.807890 1.104951 -0.875100 H -2.324125 0.747947 -1.796322 H 2.136781 -1.506710 2.311915 H 0.366896 -2.324720 -1.773835 H 0.031298 -3.778826 -0.801406 H -1.607979 -1.691407 -2.031286 H -2.429411 -2.948923 -1.078126 H -3.925690 -1.161430 -1.455532 H -3.591283 -1.167344 0.254573 H -0.395053 2.388401 -1.774580 H -0.044907 3.794073 -0.764333 H -2.024194 1.400310 2.324924 H 0.228495 0.658544 -2.272424 FeIIIOH_NH2_u3_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2165.994328 N 1.981318 -1.177541 0.241394 N -0.895297 -1.962782 -0.125454 N -1.979983 1.183942 0.238794 N 0.903468 1.968440 -0.112513 C -1.326184 -2.618761 1.121842 C 2.769786 -1.139021 1.485283 C 1.547542 -2.576306 -0.009850 C 2.781956 -0.620220 -0.879051 C 3.148769 0.867011 -0.741654 C 2.075668 1.922956 -1.032381 C 1.300468 2.574519 1.172316 C -2.759091 1.152345 1.488219 C -0.210864 2.731156 -0.734983 C -1.537701 2.582543 0.006916 C -2.788806 0.642932 -0.882705 C -3.134131 -0.851415 -0.769744 C -2.036650 -1.874012 -1.085975 C 0.224771 -2.709778 -0.762004 O -0.029083 -0.070904 -1.703365 Fe -0.007911 -0.007741 0.147654 H -1.666988 -3.650869 0.922927 H -2.152728 -2.059232 1.574261 H -0.506138 -2.640338 1.846142 H 2.964339 -0.106925 1.797465 H 3.738270 -1.658713 1.361614 H 1.461259 -3.073429 0.965353 H 2.322748 -3.131384 -0.569419 H 3.722799 -1.199636 -0.960821 H 2.213076 -0.777656 -1.802540 H 3.946864 1.055618 -1.477959 H 3.620199 1.060068 0.233028 H 2.556828 2.918742 -1.033795 H 1.705598 1.778324 -2.056257 H 1.618268 3.622625 1.026101 H 2.128817 2.005433 1.607938 H 0.473432 2.518219 1.884791 H -3.063821 0.128606 1.734931 H -3.672590 1.770460 1.403994 H -1.449602 3.064528 0.988909 H -2.309073 3.148922 -0.546578 H -3.734102 1.217685 -0.946832 H -2.225889 0.809815 -1.808182 H 2.223963 -1.639289 2.294990 H 0.333107 -2.314565 -1.775964 H -0.029028 -3.783371 -0.834578 H -1.606035 -1.628163 -2.060663 H -2.497682 -2.876659 -1.159664 H -3.925330 -1.037564 -1.514473 H -3.610392 -1.070060 0.198058 H -0.326043 2.385642 -1.768373 H 0.040576 3.806964 -0.783025 H -2.148678 1.535255 2.314482 N -0.029625 0.014668 2.008650 H -0.924245 -0.178464 2.456668 H 0.662290 -0.550597 2.497170 H 0.361913 0.627735 -2.235249 FeIIIOH_N3_u3_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2274.188692 N 2.090508 -0.904105 -0.236956 N -0.697868 -1.828459 -0.683148 N -2.120648 0.999883 0.281322 N 0.651367 2.074935 0.049728 C -1.012932 -2.722218 0.452539 C 2.873173 -1.012786 1.007475 C 1.787362 -2.263318 -0.750189 C 2.815876 -0.068770 -1.225292 C 2.996314 1.399453 -0.810025 C 1.780243 2.324781 -0.904492 C 1.043204 2.471040 1.419849 C -2.774232 0.615549 1.545884 C -0.542193 2.848877 -0.406647 C -1.831464 2.456456 0.309653 C -2.957870 0.596073 -0.869417 C -3.098453 -0.922208 -1.059920 C -1.894034 -1.713587 -1.580037 C 0.451091 -2.364225 -1.480081 O 0.008880 0.421591 -1.900717 N 0.030869 -0.210661 1.793916 Fe -0.010127 0.072987 -0.109207 H -1.372281 -3.695681 0.080161 H -1.785358 -2.271725 1.083875 H -0.126443 -2.893237 1.069414 H 2.953004 -0.040514 1.505320 H 3.893027 -1.389290 0.803594 H 1.792422 -2.951688 0.105027 H 2.581411 -2.618536 -1.431772 H 3.817400 -0.510174 -1.396357 H 2.264424 -0.112634 -2.171972 H 3.735263 1.827290 -1.506744 H 3.472808 1.470978 0.178913 H 2.112868 3.367013 -0.753178 H 1.360203 2.247137 -1.911371 H 1.318215 3.538933 1.440738 H 1.895845 1.869881 1.749689 H 0.223222 2.283991 2.118283 H -2.920000 -0.468875 1.595947 H -3.759534 1.107583 1.647633 H -1.768182 2.760944 1.361979 H -2.664390 3.036043 -0.127420 H -3.971832 1.026591 -0.754160 H -2.543212 1.054606 -1.779816 H 2.388530 -1.702516 1.706478 H 0.487453 -1.785341 -2.407597 H 0.258179 -3.420039 -1.737484 H -1.547197 -1.279188 -2.523766 H -2.227800 -2.739831 -1.812717 H -3.885674 -1.067407 -1.816911 H -3.500938 -1.384565 -0.147105 H -0.637127 2.685996 -1.484905 H -0.364550 3.927823 -0.253285 H -2.135355 0.896870 2.389296 N 0.214700 -1.013426 2.658335 N 0.382380 -1.762711 3.519026 H -0.827809 0.600293 -2.346019 FeIIIOH_OOCCF3_u3_CROSSED.log Sum of electronic and thermal Free Energies= -2635.932311 60 scf energy: -2638.11132514 N -0.089676 2.044053 0.972226 N 0.836016 -0.560966 2.017133 N 1.299126 -1.888269 -0.898116 N 1.061399 0.909840 -1.836762 C -0.390963 -1.281234 2.429538 C -1.472094 2.427725 0.628447 C -0.030285 1.760215 2.432762 C 0.855518 3.116082 0.567606 C 0.950135 3.332971 -0.947953 C 1.687566 2.272365 -1.766549 C -0.180674 0.961774 -2.643834 C 0.258394 -2.937299 -0.928558 C 2.044508 -0.042985 -2.444742 C 1.624827 -1.499303 -2.298251 C 2.481418 -2.386115 -0.153834 C 2.232078 -2.633812 1.339150 C 2.045180 -1.417220 2.247860 C 1.002010 0.707056 2.799940 O 2.498897 0.682589 0.387372 O -1.160443 -0.355305 -0.156952 Fe 0.767047 0.129462 0.056523 H -0.319054 -1.557855 3.493622 H -0.510722 -2.187041 1.828373 H -1.271301 -0.659819 2.261237 H -1.602166 2.512043 -0.455103 H -1.733471 3.397979 1.088733 H -1.027167 1.426163 2.746144 H 0.182202 2.680915 3.004420 H 0.537090 4.065092 1.039489 H 1.845689 2.858313 0.961097 H 1.525067 4.261290 -1.095072 H -0.040297 3.546505 -1.376187 H 1.792216 2.630047 -2.805124 H 2.689117 2.137867 -1.349356 H 0.043739 1.366467 -3.643839 H -0.914707 1.607653 -2.153647 H -0.622289 -0.032663 -2.735003 H -0.112665 -3.147981 0.079462 H 0.663400 -3.873507 -1.353959 H 0.729739 -1.682360 -2.905029 H 2.420272 -2.142581 -2.713694 H 2.820410 -3.333231 -0.614472 H 3.307884 -1.674285 -0.285111 H -2.164392 1.664924 0.988857 H 2.011101 1.075220 2.591835 H 0.931615 0.480012 3.877296 H 2.914911 -0.759329 2.159665 H 2.000627 -1.764802 3.294384 H 3.126974 -3.148274 1.723860 H 1.413766 -3.355350 1.475450 H 3.012295 0.137361 -1.965193 H 2.167357 0.193485 -3.515349 H -0.586073 -2.599520 -1.534113 C -2.194752 -0.756043 -0.782852 O -2.285631 -1.270284 -1.888142 C -3.535885 -0.488233 -0.033361 F -3.389100 -0.408915 1.302678 F -4.047992 0.688165 -0.447741 F -4.436859 -1.440401 -0.286475 H 3.258631 0.157332 0.108751 FeIIIOH_thiolate_u3_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2546.870627 H -0.134492 -0.176307 -2.514403 Fe 0.025409 0.076730 -0.052913 O 0.125331 0.495698 -1.875370 N -1.958836 1.294042 0.164306 C -1.458643 2.692564 0.208699 H -2.176481 3.378525 -0.277006 H -1.417496 2.989512 1.264615 C -0.092854 2.897322 -0.431897 H -0.155963 2.706923 -1.506659 H 0.214376 3.948022 -0.284083 N 0.967858 1.988018 0.101792 C 2.144519 2.080207 -0.824923 H 2.609613 3.070167 -0.667387 H 1.737730 2.053601 -1.838953 C 3.228336 1.006002 -0.717576 H 3.715778 1.028997 0.267977 H 4.013609 1.320968 -1.423995 C 2.848930 -0.429913 -1.108735 H 2.289374 -0.412797 -2.050759 H 3.777597 -1.010984 -1.269107 N 2.019039 -1.131391 -0.094898 C 1.552046 -2.468668 -0.546246 H 2.282862 -2.923948 -1.238217 H 1.516441 -3.123737 0.330285 C 0.192293 -2.477632 -1.244370 H 0.301893 -2.031604 -2.238822 H -0.116197 -3.525663 -1.399328 N -0.905519 -1.731267 -0.548705 C -2.029192 -1.541315 -1.531885 H -2.518713 -2.521792 -1.666973 H -1.582873 -1.293872 -2.501460 C -3.106101 -0.498735 -1.210678 H -3.697904 -0.808607 -0.337567 H -3.810864 -0.555944 -2.055961 C -2.694735 0.976411 -1.085537 H -2.055484 1.256496 -1.930460 H -3.611653 1.595756 -1.127988 S -0.142200 -0.471923 2.153126 C 1.355064 2.360635 1.475407 H 1.771315 3.382891 1.502662 H 2.103934 1.656436 1.854261 H 0.486078 2.310996 2.141788 C 2.803572 -1.302397 1.145489 H 3.736687 -1.858181 0.938382 H 2.219285 -1.842904 1.894703 H 3.060150 -0.332268 1.581171 C -1.434694 -2.435401 0.664003 H -1.565330 -3.507566 0.431053 H -2.431462 -2.021888 0.854785 C -2.838724 1.088049 1.331307 H -3.146139 0.041279 1.414753 H -2.300110 1.333421 2.251691 H -3.741925 1.721430 1.249675 C -0.594367 -2.240637 1.916001 H 0.310387 -2.864320 1.901064 H -1.182582 -2.567587 2.787148 FeIIIOH_carboxylate-tethered_u3_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2297.966268 Fe -0.116485 0.047600 -0.185272 O -0.473569 0.253146 -1.955955 N 1.962121 -0.939989 -0.364739 C 1.640502 -2.348959 -0.715495 C 0.221243 -2.549685 -1.255430 N -0.826324 -1.920474 -0.397165 C -2.133783 -1.887149 -1.130061 C -3.253378 -1.052135 -0.499084 C -3.095440 0.476795 -0.479610 N -2.100236 0.996859 0.491181 C -1.852273 2.454241 0.322726 C -0.674891 2.775518 -0.597433 N 0.568869 2.033574 -0.218714 C 1.604673 2.198671 -1.286962 C 2.848561 1.303593 -1.197191 C 2.706658 -0.211581 -1.416578 C 2.555229 -0.839863 0.976059 C 1.493827 -0.647936 2.066553 O 0.334766 -0.208469 1.642926 C -0.972936 -2.652384 0.881049 C -2.504353 0.724809 1.881206 C 1.085236 2.511680 1.083382 O 1.753851 -0.856940 3.236378 H 2.352703 -2.737062 -1.462873 H 1.781045 -2.964148 0.182653 H 0.125412 -2.108808 -2.253538 H 0.026079 -3.631780 -1.353529 H -2.481769 -2.929887 -1.232574 H -1.921001 -1.497827 -2.130387 H -3.511952 -1.432042 0.500478 H -4.144809 -1.257413 -1.113486 H -2.790761 0.819147 -1.477292 H -4.082548 0.926371 -0.256328 H -2.749980 2.963857 -0.068853 H -1.670026 2.881865 1.316987 H -0.911003 2.490890 -1.627663 H -0.479488 3.861451 -0.571953 H 1.936001 3.251893 -1.270504 H 1.100065 2.037667 -2.245965 H 3.399575 1.505782 -0.266647 H 3.520451 1.660495 -1.993965 H 2.192545 -0.398952 -2.371553 H 3.720227 -0.642245 -1.522595 H 3.216969 0.034238 1.038937 H 3.181873 -1.709013 1.231462 H -1.403485 -3.649933 0.694822 H -1.620556 -2.093534 1.562124 H -0.004301 -2.769657 1.373936 H -3.433956 1.264865 2.139805 H -1.698799 1.022805 2.561686 H -2.674229 -0.346363 2.032015 H 1.279100 3.595988 1.035854 H 2.018827 1.999369 1.332332 H 0.368482 2.296152 1.880117 H 0.223259 0.092839 -2.605939 FeIIIOH_carboxylate-untethered_u3_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2338.412885 Fe 0.055610 0.032810 -0.287939 O -0.121597 0.002946 1.603569 C -0.430344 -0.471163 2.776330 O -0.741032 -1.636767 3.003887 C -0.418965 0.568176 3.884756 O 0.306623 0.248574 -2.088509 H -0.529783 0.085600 4.863991 H 0.504017 1.165387 3.859179 H -1.260434 1.261735 3.727292 N -2.042325 -0.937701 -0.445955 N -0.625231 2.016546 -0.413852 N 2.116266 0.986599 0.136939 N 0.774996 -1.892338 -0.604148 C -2.709268 -0.259649 -1.581021 C -2.899049 1.252577 -1.392422 C -1.665370 2.155482 -1.483759 C 0.605612 2.750180 -0.845489 C 1.821317 2.437045 0.018524 C 3.007260 0.495624 -0.940773 C 3.186244 -1.028963 -0.970125 C 2.010555 -1.879896 -1.456422 C -0.331114 -2.557890 -1.359278 C -1.704021 -2.356539 -0.724979 C -1.132364 2.547388 0.869180 C 2.709199 0.730279 1.459909 C 1.043234 -2.609697 0.664421 C -2.909779 -0.881173 0.746740 H -2.134421 -0.449567 -2.497877 H -3.703508 -0.719866 -1.742246 H -3.466005 1.453897 -0.471909 H -3.561216 1.586157 -2.207505 H -2.000626 3.207587 -1.480051 H -1.158091 1.974317 -2.435984 H 0.796769 2.462731 -1.883720 H 0.411790 3.836539 -0.820266 H 1.661935 2.826929 1.032111 H 2.690289 2.985492 -0.388444 H 2.590066 0.828609 -1.898614 H 4.004704 0.963338 -0.824241 H 4.000985 -1.232432 -1.683820 H 3.564223 -1.396968 -0.004887 H 2.346661 -2.927296 -1.550291 H 1.713974 -1.533225 -2.450102 H -0.127029 -3.639976 -1.432409 H -0.313209 -2.170483 -2.384361 H -1.736006 -2.892828 0.231327 H -2.463047 -2.828927 -1.374433 H -1.418835 3.605562 0.751960 H -2.003677 1.970512 1.192701 H -0.368414 2.452329 1.643577 H 3.679634 1.249665 1.568844 H 2.023523 1.074934 2.239009 H 2.871020 -0.341210 1.616978 H 1.376778 -3.638194 0.447660 H 1.827163 -2.087728 1.220839 H 0.153707 -2.616170 1.298424 H -2.443464 -1.434860 1.565579 H -3.050081 0.152742 1.079118 H -3.903604 -1.315635 0.530107 H -0.238431 -0.252213 -2.707130 3. (L)(TMC)FeIIOH complexes, quintet FeIIOH_Br_u4_CROSSED.log 54 Sum of electronic and thermal Free Energies= -4684.191405 N 1.907251 -1.311250 -0.115137 N -1.046042 -1.990447 -0.491666 N -1.907525 1.306230 -0.125796 N 1.046258 1.981832 -0.511211 C -1.487700 -2.633301 0.752025 C 2.733129 -1.352346 1.101701 C 1.379545 -2.675530 -0.368698 C 2.711699 -0.793676 -1.250760 C 3.170581 0.672541 -1.123405 C 2.165382 1.782803 -1.465294 C 1.510932 2.645951 0.710023 C -2.736819 1.358935 1.088244 C -0.055954 2.731800 -1.158618 C -1.378383 2.669344 -0.390899 C -2.707266 0.775111 -1.256965 C -3.176076 -0.686536 -1.108812 C -2.192185 -1.825540 -1.417734 C 0.055418 -2.746105 -1.133132 O 0.053410 0.060497 -2.207354 Br 0.002024 0.020512 2.510563 Fe 0.002822 0.002430 -0.196956 H -1.860055 -3.660282 0.565231 H -2.288130 -2.040922 1.212029 H -0.667769 -2.661594 1.477765 H 3.054131 -0.343846 1.385151 H 3.630596 -1.985981 0.952393 H 1.249782 -3.156926 0.609921 H 2.124520 -3.287575 -0.914299 H 3.613296 -1.431763 -1.362359 H 2.097838 -0.886350 -2.153817 H 3.995683 0.793597 -1.845592 H 3.633248 0.853062 -0.140848 H 2.721826 2.737110 -1.571003 H 1.710382 1.539569 -2.430323 H 1.902739 3.660422 0.494216 H 2.303264 2.050672 1.180675 H 0.697579 2.712548 1.441470 H -3.052718 0.353163 1.386961 H -3.637325 1.985767 0.928738 H -1.248810 3.155124 0.585765 H -2.125972 3.276908 -0.938371 H -3.609022 1.410423 -1.381460 H -2.096322 0.870095 -2.161690 H 2.141744 -1.741025 1.936955 H 0.198914 -2.330691 -2.135535 H -0.216115 -3.815421 -1.246730 H -1.794694 -1.680080 -2.429787 H -2.766005 -2.773727 -1.454867 H -4.003734 -0.815736 -1.826088 H -3.636552 -0.844132 -0.122160 H -0.191029 2.287879 -2.149769 H 0.216376 3.800359 -1.281647 H -2.148927 1.762477 1.918716 H -0.473686 -0.503460 -2.779031 FeIIOH_Cl_u4_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2570.388314 N -1.882944 1.337965 0.124086 N 1.078328 1.969135 -0.256852 N 1.882352 -1.336472 0.123361 N -1.079014 -1.967700 -0.256785 C 1.518891 2.594994 0.994660 C -2.676560 1.381674 1.360359 C -1.336181 2.692409 -0.136260 C -2.707089 0.829718 -0.999029 C -3.185879 -0.629876 -0.864133 C -2.198910 -1.757514 -1.205108 C -1.540853 -2.602879 0.979591 C 2.679417 -1.379487 1.357471 C 0.009812 -2.737004 -0.901598 C 1.334835 -2.692483 -0.135653 C 2.701634 -0.825148 -1.000303 C 3.189846 0.631262 -0.859215 C 2.224289 1.784431 -1.176702 C -0.010549 2.738059 -0.901454 O -0.060211 -0.069444 -1.969025 Cl 0.000920 -0.005849 2.528302 Fe -0.003290 -0.004361 0.053678 H 1.880681 3.629115 0.826075 H 2.328090 2.003127 1.439807 H 0.702274 2.596799 1.724590 H -3.019225 0.377592 1.633753 H -3.559612 2.042949 1.247385 H -1.198956 3.177862 0.839507 H -2.071485 3.313163 -0.685509 H -3.601430 1.479733 -1.104773 H -2.099610 0.910216 -1.907992 H -4.015853 -0.741651 -1.582334 H -3.647244 -0.799266 0.121084 H -2.771272 -2.703519 -1.304902 H -1.743878 -1.524182 -2.172815 H -1.921646 -3.627521 0.792950 H -2.342042 -2.003487 1.429708 H -0.729556 -2.634987 1.715632 H 3.014121 -0.374477 1.637462 H 3.567224 -2.033550 1.239913 H 1.199673 -3.174016 0.842514 H 2.072157 -3.313131 -0.682684 H 3.596536 -1.473080 -1.112724 H 2.098112 -0.917919 -1.910665 H -2.049410 1.733458 2.185898 H -0.161232 2.316099 -1.900159 H 0.277012 3.802888 -1.021962 H 1.826935 1.639516 -2.189068 H 2.813747 2.723352 -1.216813 H 4.021814 0.744178 -1.574352 H 3.649638 0.786806 0.128139 H 0.151480 -2.295626 -1.893234 H -0.278839 -3.802057 -1.021774 H 2.056059 -1.740431 2.181717 H 0.500070 0.460996 -2.541358 FeIIOH_CN_u4_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2203.034786 N 1.878403 -1.345730 0.151078 N -1.072487 -1.975210 -0.227334 N -1.878348 1.344047 0.149728 N 1.072864 1.972928 -0.230585 C -1.497503 -2.593675 1.032092 C 2.636944 -1.377299 1.408475 C 1.342547 -2.701469 -0.126498 C 2.719881 -0.827617 -0.954096 C 3.188123 0.634965 -0.811231 C 2.202554 1.760316 -1.166109 C 1.521159 2.602441 1.012918 C -2.640427 1.376024 1.405017 C -0.010442 2.742108 -0.884740 C -1.341509 2.700959 -0.127299 C -2.715079 0.821622 -0.955261 C -3.192915 -0.637630 -0.803901 C -2.228424 -1.789089 -1.133658 C 0.010599 -2.743304 -0.882519 O 0.059683 0.063139 -1.956133 C -0.001108 0.005542 2.272171 Fe 0.004256 0.004569 0.059510 H -1.885217 -3.619701 0.872850 H -2.284029 -1.987217 1.498391 H -0.663754 -2.626960 1.742652 H 2.956458 -0.367868 1.691768 H 3.534120 -2.023204 1.325210 H 1.219592 -3.207504 0.840735 H 2.077625 -3.306018 -0.693019 H 3.620646 -1.470833 -1.045183 H 2.130011 -0.913283 -1.874383 H 4.026711 0.749851 -1.518717 H 3.637894 0.805934 0.179147 H 2.775228 2.706208 -1.264185 H 1.757424 1.523625 -2.137795 H 1.930563 3.617003 0.833152 H 2.297898 1.987993 1.485603 H 0.693649 2.669470 1.729289 H -2.953004 0.366208 1.694730 H -3.541779 2.015463 1.316974 H -1.219326 3.202907 0.842320 H -2.078790 3.305976 -0.690845 H -3.616213 1.462960 -1.054393 H -2.129391 0.917084 -1.877233 H 1.997968 -1.745777 2.218812 H 0.154788 -2.313381 -1.878811 H -0.278363 -3.807289 -1.006990 H -1.840340 -1.640843 -2.149174 H -2.817923 -2.728105 -1.170503 H -4.033546 -0.754524 -1.508077 H -3.641065 -0.793221 0.188876 H -0.145872 2.296690 -1.875567 H 0.279748 3.806388 -1.007440 H -2.005258 1.753078 2.214120 N 0.002204 0.016702 3.441968 H -0.529429 -0.437532 -2.526663 FeIIOH_NC_u4_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2203.036455 N -1.855450 1.359630 0.164860 N 1.092646 1.956656 -0.213890 N 1.855174 -1.357974 0.164598 N -1.093561 -1.955041 -0.213677 C 1.517095 2.558734 1.054210 C -2.604121 1.392612 1.428454 C -1.311935 2.712890 -0.112834 C -2.710696 0.854268 -0.936390 C -3.198408 -0.601428 -0.792170 C -2.226931 -1.739707 -1.144083 C -1.538424 -2.565339 1.041014 C 2.608326 -1.391521 1.425472 C -0.022760 -2.743046 -0.866243 C 1.310379 -2.712459 -0.111972 C 2.704729 -0.849012 -0.937990 C 3.202323 0.603138 -0.786336 C 2.250126 1.764143 -1.117158 C 0.021791 2.743821 -0.866273 O -0.054413 -0.072772 -1.965220 N 0.002191 -0.001643 2.193086 Fe -0.003942 -0.004951 0.044295 H 1.901774 3.587623 0.907535 H 2.306467 1.948674 1.510214 H 0.684039 2.576097 1.765465 H -2.919055 0.383471 1.716836 H -3.502602 2.037165 1.349411 H -1.186500 3.219009 0.853876 H -2.042057 3.321096 -0.681340 H -3.602883 1.509914 -1.021403 H -2.125617 0.933265 -1.860437 H -4.037712 -0.706409 -1.500323 H -3.651099 -0.764402 0.198188 H -2.809429 -2.680582 -1.231056 H -1.785677 -1.515692 -2.120649 H -1.942299 -3.584759 0.877676 H -2.319184 -1.947561 1.501967 H -0.710674 -2.611897 1.758064 H 2.918360 -0.382256 1.718908 H 3.509871 -2.031208 1.341601 H 1.186926 -3.214636 0.857254 H 2.042470 -3.320889 -0.678133 H 3.596545 -1.503796 -1.032034 H 2.119697 -0.934896 -1.861529 H -1.958294 1.763436 2.231320 H -0.125570 2.325820 -1.867385 H 0.324928 3.804645 -0.982508 H 1.863398 1.617896 -2.133497 H 2.846595 2.698771 -1.150614 H 4.043805 0.709457 -1.491175 H 3.652827 0.753417 0.206231 H 0.115487 -2.307828 -1.861278 H -0.327147 -3.804293 -0.979751 H 1.966428 -1.769165 2.228149 C 0.000685 -0.008893 3.367820 H 0.483897 0.480799 -2.537456 FeIIOH_NCS_u4_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2601.170750 N -0.828961 1.970787 -0.976951 N -1.851467 -0.861280 -1.231031 N 0.413602 -1.932013 1.101521 N 0.860640 0.972934 1.827734 C -1.298602 -1.353113 -2.494786 C 0.233187 2.575801 -1.792363 C -1.960484 1.579397 -1.857998 C -1.244200 2.886055 0.111739 C -0.156017 3.235734 1.147495 C 0.186996 2.222014 2.251773 C 2.269423 1.228458 1.508854 C 1.317096 -2.790640 0.322067 C 0.710046 -0.094364 2.843560 C 1.105028 -1.485935 2.337594 C -0.858758 -2.639753 1.388058 C -1.708555 -3.016713 0.157548 C -2.573214 -1.928232 -0.499144 C -2.721013 0.321613 -1.425112 O -1.917498 0.165838 1.360415 N 1.329328 -0.151748 -1.192340 Fe -0.327024 0.032637 0.148964 H -2.098457 -1.656992 -3.199442 H -0.647209 -2.216033 -2.308162 H -0.674347 -0.583014 -2.963109 H 1.130639 2.755653 -1.189713 H -0.094847 3.536034 -2.238532 H -1.549858 1.423693 -2.864892 H -2.688173 2.408384 -1.952818 H -1.601686 3.836692 -0.336760 H -2.091924 2.413610 0.623167 H -0.522297 4.129671 1.679146 H 0.762008 3.571822 0.642343 H 0.815841 2.736846 3.006495 H -0.738939 1.944735 2.770825 H 2.827813 1.584221 2.397321 H 2.343494 1.985257 0.718271 H 2.749136 0.322022 1.123748 H 0.891910 -3.003744 -0.665241 H 1.508923 -3.750942 0.841361 H 2.183837 -1.498374 2.131974 H 0.945206 -2.208716 3.160875 H -0.627351 -3.571641 1.945474 H -1.454066 -1.981897 2.032835 H 0.522071 1.884599 -2.591713 H -3.204719 0.506971 -0.460518 H -3.504359 0.116422 -2.183953 H -3.144181 -1.428320 0.290149 H -3.290623 -2.421185 -1.187748 H -2.421930 -3.780432 0.510408 H -1.096273 -3.537722 -0.594700 H -0.343451 -0.110825 3.141265 H 1.316846 0.128043 3.745011 H 2.273019 -2.281772 0.155452 C 2.431825 -0.266272 -1.601631 S 3.967322 -0.438380 -2.134082 H -1.969124 0.750701 2.121664 FeIIOH_OH_u4_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2186.019774 N -1.808300 1.427418 0.233082 N 1.185795 1.907174 -0.126367 N 1.815508 -1.408987 0.238228 N -1.179408 -1.911403 -0.163660 C 1.642088 2.476987 1.140149 C -2.548868 1.466232 1.495612 C -1.190446 2.752335 -0.011076 C -2.658643 0.967622 -0.883971 C -3.217136 -0.466167 -0.760739 C -2.309790 -1.667803 -1.081036 C -1.634141 -2.489041 1.101468 C 2.527830 -1.448203 1.518984 C -0.117388 -2.719613 -0.796757 C 1.203297 -2.732914 -0.017448 C 2.689784 -0.953675 -0.862243 C 3.236548 0.482401 -0.728901 C 2.303667 1.658705 -1.062092 C 0.140597 2.730988 -0.769539 O 0.081412 0.078575 -1.865872 O -0.018197 -0.081053 2.190617 H -0.898647 -0.210945 2.561085 Fe 0.014130 0.003967 0.207369 H 2.009076 3.517281 1.018997 H 2.457336 1.867003 1.550021 H 0.829086 2.447243 1.875555 H -2.957547 0.477302 1.736445 H -3.390991 2.188013 1.462124 H -1.036060 3.221564 0.970697 H -1.889115 3.416412 -0.559071 H -3.523365 1.658263 -0.989644 H -2.050887 1.036633 -1.794277 H -4.048143 -0.529665 -1.483358 H -3.695900 -0.607414 0.220337 H -2.950769 -2.573483 -1.129297 H -1.902130 -1.536556 -2.091411 H -1.988659 -3.532897 0.977274 H -2.461025 -1.890950 1.506222 H -0.825918 -2.445948 1.840213 H 2.966498 -0.469228 1.743254 H 3.341090 -2.203532 1.514726 H 1.032116 -3.204857 0.959931 H 1.910270 -3.396101 -0.555733 H 3.555527 -1.646219 -0.948329 H 2.095335 -1.008052 -1.782597 H -1.862956 1.740330 2.305772 H -0.020573 2.294913 -1.760909 H 0.481615 3.782154 -0.886259 H 1.845877 1.455422 -2.035527 H 2.922024 2.578093 -1.148467 H 4.066989 0.555665 -1.451989 H 3.713585 0.627640 0.253040 H 0.063567 -2.294982 -1.789484 H -0.444449 -3.773405 -0.926715 H 1.805421 -1.656910 2.315048 H -0.520912 -0.412651 -2.430673 FeIIOH_NH2_u4_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2166.125550 N 1.865956 -1.380762 0.230551 N -1.129347 -1.950231 -0.158210 N -1.869928 1.375398 0.220649 N 1.139274 1.952186 -0.154594 C -1.592093 -2.558851 1.086379 C 2.636782 -1.424162 1.474821 C 1.276559 -2.715989 -0.024805 C 2.689823 -0.885850 -0.891364 C 3.212544 0.560157 -0.755225 C 2.276718 1.740395 -1.072067 C 1.583747 2.558575 1.102199 C -2.643995 1.422581 1.464062 C 0.054228 2.725487 -0.792449 C -1.270208 2.706714 -0.020243 C -2.691245 0.889553 -0.906670 C -3.201229 -0.561735 -0.780216 C -2.237373 -1.715311 -1.108092 C -0.047474 -2.727542 -0.796205 O -0.054556 -0.069910 -1.839981 Fe -0.005306 0.000910 0.250848 H -1.929281 -3.606224 0.938281 H -2.430571 -1.979027 1.494688 H -0.794220 -2.519211 1.837981 H 2.978647 -0.420456 1.755970 H 3.523461 -2.086526 1.391449 H 1.123449 -3.191412 0.954184 H 1.994781 -3.363992 -0.567978 H 3.571081 -1.552880 -1.013891 H 2.074256 -0.960117 -1.795470 H 4.046271 0.650167 -1.472047 H 3.679992 0.706482 0.230451 H 2.895745 2.661681 -1.113157 H 1.878696 1.607894 -2.086459 H 1.884376 3.618074 0.965145 H 2.445382 2.002106 1.494267 H 0.792659 2.466732 1.855298 H -3.062305 0.435411 1.695288 H -3.481644 2.148316 1.400806 H -1.108129 3.167761 0.963694 H -1.983767 3.367583 -0.554462 H -3.572948 1.556995 -1.026697 H -2.067390 0.953137 -1.806258 H 1.992979 -1.786318 2.284868 H 0.110215 -2.275487 -1.780468 H -0.348995 -3.789328 -0.929118 H -1.771002 -1.495105 -2.073489 H -2.836603 -2.645955 -1.211973 H -4.024338 -0.655683 -1.509425 H -3.681751 -0.721967 0.197849 H -0.110725 2.297247 -1.786191 H 0.350474 3.788661 -0.922295 H -1.972949 1.687586 2.288933 N -0.044813 0.069580 2.285722 H -0.878467 -0.275587 2.767510 H 0.735260 -0.260231 2.856322 H 0.543069 0.457945 -2.375380 FeIIOH_N3_u4_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2274.350896 N 1.716183 -1.568325 0.164832 N -1.161703 -1.731541 -0.738797 N -1.581025 1.624886 -0.117154 N 1.427707 1.841915 0.058432 C -1.851467 -2.397930 0.369065 C 2.192207 -1.818956 1.531593 C 1.089480 -2.803967 -0.369211 C 2.818077 -1.078241 -0.697244 C 3.432158 0.277696 -0.296392 C 2.680491 1.561699 -0.680857 C 1.696802 2.274219 1.431234 C -2.508850 1.649411 1.021534 C 0.597431 2.818872 -0.681346 C -0.843362 2.913874 -0.171423 C -2.302014 1.326155 -1.375441 C -2.977702 -0.058755 -1.449872 C -2.125499 -1.296923 -1.773741 C -0.094719 -2.580247 -1.315636 O 0.512618 0.259565 -2.044234 N -0.254153 -0.144335 2.017193 Fe 0.092096 0.037471 -0.083089 H -2.353612 -3.328275 0.036156 H -2.603981 -1.730179 0.805703 H -1.143370 -2.642678 1.168761 H 2.558395 -0.892745 1.987910 H 3.005972 -2.571948 1.545926 H 0.754720 -3.400945 0.489918 H 1.837088 -3.427595 -0.896234 H 3.629429 -1.836520 -0.702434 H 2.412229 -0.988738 -1.712256 H 4.398740 0.336033 -0.824811 H 3.699868 0.284771 0.771593 H 3.373010 2.421201 -0.562764 H 2.403227 1.485930 -1.737419 H 2.223414 3.249590 1.456575 H 2.314824 1.526451 1.943709 H 0.760511 2.346169 1.997014 H -2.974231 0.669171 1.173572 H -3.310773 2.400934 0.875862 H -0.839103 3.329170 0.845484 H -1.385078 3.649496 -0.797048 H -3.088618 2.094805 -1.528450 H -1.577772 1.422675 -2.193684 H 1.359361 -2.167339 2.152292 H 0.264074 -2.074044 -2.217369 H -0.493311 -3.573346 -1.608736 H -1.562134 -1.104508 -2.695463 H -2.813611 -2.134973 -2.007743 H -3.715614 0.008168 -2.266517 H -3.579620 -0.239856 -0.546703 H 0.588741 2.482701 -1.723226 H 1.045079 3.833474 -0.634880 H -1.959515 1.888921 1.938907 N -1.115374 -0.492405 2.759552 N -1.953992 -0.828427 3.495563 H -0.085467 -0.000549 -2.750380 FeIIOH_OOCCF3_u4_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2636.104568 N -0.017857 -1.692496 -1.482095 N 0.867789 1.163554 -1.942962 N 1.271854 1.588088 1.383618 N 1.111516 -1.414268 1.694772 C -0.374221 1.893857 -2.222225 C -1.399163 -2.148904 -1.274389 C 0.094241 -1.066578 -2.824756 C 0.939626 -2.810132 -1.296686 C 0.977844 -3.430326 0.113883 C 1.728133 -2.676815 1.224541 C -0.093079 -1.665519 2.490731 C 0.199309 2.549102 1.681377 C 2.097407 -0.585497 2.425620 C 1.645125 0.864960 2.628049 C 2.426450 2.268370 0.750874 C 2.142946 2.949107 -0.603733 C 2.022517 2.087064 -1.871816 C 1.104812 0.080263 -2.924466 O 2.707023 -0.554043 -0.443968 O -1.274544 0.348678 0.241374 Fe 0.793903 -0.087622 -0.072915 H -0.372155 2.319929 -3.245155 H -0.491175 2.714445 -1.503562 H -1.241100 1.238857 -2.089275 H -1.558404 -2.450135 -0.232948 H -1.645150 -3.005630 -1.933260 H -0.901412 -0.689443 -3.093946 H 0.352867 -1.822452 -3.591051 H 0.690113 -3.614542 -2.020133 H 1.937378 -2.420546 -1.532489 H 1.508010 -4.391355 0.003509 H -0.035200 -3.709486 0.442949 H 1.856216 -3.363033 2.087428 H 2.720144 -2.412803 0.842884 H 0.147070 -2.201920 3.430905 H -0.799314 -2.277504 1.915238 H -0.610059 -0.727387 2.721520 H -0.206369 2.973055 0.755776 H 0.566383 3.377954 2.319454 H 0.765052 0.878374 3.284652 H 2.443189 1.406038 3.172100 H 2.806389 3.046631 1.445391 H 3.216793 1.518184 0.624189 H -2.090117 -1.327631 -1.480301 H 2.108806 -0.312865 -2.732783 H 1.078598 0.473222 -3.961562 H 2.935516 1.487117 -1.975783 H 2.004029 2.766446 -2.748388 H 2.997363 3.621269 -0.788919 H 1.275833 3.620880 -0.517553 H 3.015537 -0.599682 1.828405 H 2.316379 -1.019468 3.423164 H -0.623318 2.034169 2.187649 C -2.313540 0.477596 0.937312 O -2.449900 0.622889 2.153586 C -3.644603 0.389008 0.122851 F -3.491226 0.684569 -1.184083 F -4.133801 -0.870143 0.183993 F -4.589904 1.209176 0.605792 H 3.308448 0.027395 -0.917911 FeIIOH_thiolate_u4_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2547.017818 H 0.848237 0.934275 -2.414481 Fe 0.039926 0.097890 -0.003915 O 0.156064 0.401486 -2.013424 N -1.740427 1.622795 0.179910 C -1.069742 2.942702 0.181095 H -1.685365 3.701420 -0.342093 H -1.008142 3.276418 1.226168 C 0.330703 2.968074 -0.431737 H 0.253527 2.746846 -1.501210 H 0.735378 3.995275 -0.321890 N 1.263551 1.973387 0.145246 C 2.495221 1.896829 -0.673418 H 3.134138 2.775813 -0.449922 H 2.197548 2.003800 -1.724607 C 3.359040 0.634484 -0.540125 H 3.746513 0.547540 0.485751 H 4.251893 0.831862 -1.156727 C 2.796207 -0.718272 -1.020792 H 2.261189 -0.576374 -1.967215 H 3.656950 -1.394111 -1.211871 N 1.861145 -1.384693 -0.087294 C 1.253967 -2.612181 -0.663252 H 1.959300 -3.099945 -1.365033 H 1.112728 -3.325053 0.157405 C -0.074393 -2.424078 -1.409678 H 0.124273 -1.844115 -2.316411 H -0.437590 -3.430976 -1.703965 N -1.129751 -1.678308 -0.685052 C -2.163026 -1.218122 -1.648449 H -2.806155 -2.077869 -1.930189 H -1.622904 -0.887606 -2.540934 C -3.077106 -0.063075 -1.204518 H -3.634076 -0.331824 -0.293758 H -3.848729 0.007346 -1.990075 C -2.479742 1.353399 -1.075387 H -1.777026 1.506964 -1.903079 H -3.309720 2.086963 -1.164022 S -0.454145 -0.730173 2.316921 C 1.570425 2.242761 1.553236 H 2.015956 3.247532 1.695718 H 2.271657 1.487602 1.929925 H 0.659175 2.162274 2.160044 C 2.553501 -1.731485 1.161056 H 3.391272 -2.435238 0.977668 H 1.845609 -2.169978 1.871053 H 2.954749 -0.833058 1.643714 C -1.745173 -2.411978 0.437954 H -1.962727 -3.457081 0.129536 H -2.712717 -1.933040 0.641750 C -2.644693 1.556176 1.334069 H -3.083939 0.557848 1.423853 H -2.080214 1.723477 2.258796 H -3.455219 2.309971 1.252515 C -0.957372 -2.410813 1.752861 H -0.078003 -3.069097 1.677800 H -1.606373 -2.870899 2.517088 FeIIOH_carboxylate-tethered_u4_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2298.129485 Fe -0.131008 0.091076 -0.159239 O -0.554263 0.460919 -2.081283 N 1.741452 -1.120960 -0.469364 C 1.226129 -2.462813 -0.849260 C -0.209779 -2.475024 -1.391324 N -1.190857 -1.875703 -0.462002 C -2.463426 -1.551831 -1.146000 C -3.387909 -0.561328 -0.417395 C -2.962600 0.918172 -0.330015 N -1.877071 1.232985 0.631998 C -1.450951 2.656599 0.555076 C -0.288127 2.921691 -0.408625 N 0.900415 2.085492 -0.130914 C 1.851766 2.112600 -1.262339 C 2.920157 1.005285 -1.291799 C 2.500040 -0.455757 -1.549671 C 2.459637 -1.183182 0.810250 C 1.519976 -1.056681 2.028510 O 0.428678 -0.422423 1.811138 C -1.409255 -2.715643 0.716962 C -2.262674 0.905022 2.011135 C 1.541136 2.437924 1.136976 O 1.896849 -1.515633 3.109126 H 1.886784 -2.933916 -1.600498 H 1.280034 -3.103623 0.041676 H -0.252957 -1.887562 -2.315432 H -0.477325 -3.523757 -1.636716 H -3.030648 -2.487138 -1.334510 H -2.186908 -1.106420 -2.107939 H -3.668348 -0.942901 0.576685 H -4.330654 -0.562638 -0.990068 H -2.615690 1.242724 -1.319693 H -3.859108 1.515685 -0.062778 H -2.299603 3.303962 0.264902 H -1.163653 2.970731 1.567773 H -0.606335 2.676096 -1.428233 H -0.037000 4.001664 -0.362566 H 2.375348 3.091061 -1.283429 H 1.250631 2.042780 -2.176074 H 3.555660 1.064562 -0.394833 H 3.596182 1.268025 -2.122479 H 1.872569 -0.494754 -2.451295 H 3.417898 -1.037128 -1.773483 H 3.154699 -0.336760 0.888783 H 3.074364 -2.095154 0.907267 H -1.833375 -3.701930 0.440192 H -2.100564 -2.221980 1.410595 H -0.471467 -2.870392 1.262332 H -3.134685 1.502104 2.343909 H -1.411193 1.082856 2.677383 H -2.511753 -0.158078 2.095542 H 1.860975 3.499144 1.153947 H 2.422751 1.807878 1.303912 H 0.857732 2.249457 1.973250 H 0.099426 0.371618 -2.782668 FeIIOH_carboxylate-untethered_u4_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2338.576351 Fe 0.050376 0.077173 -0.280047 O -0.214137 -0.226568 1.754358 C -0.393925 -0.930425 2.804007 O -0.390461 -2.171298 2.862424 C -0.650292 -0.118367 4.077021 O 0.336115 0.484476 -2.242840 H -0.800568 -0.771961 4.947216 H 0.197108 0.559614 4.267887 H -1.540145 0.515348 3.932754 N -1.705676 -1.319341 -0.670636 N -1.151624 1.998800 -0.239602 N 1.773959 1.435916 0.351862 N 1.304924 -1.702049 -0.814645 C -2.461668 -0.638654 -1.745984 C -3.077648 0.724936 -1.369751 C -2.177943 1.971381 -1.304594 C -0.063703 2.950731 -0.555549 C 1.171537 2.791956 0.338060 C 2.785834 1.253667 -0.715162 C 3.361643 -0.169140 -0.858913 C 2.505506 -1.244008 -1.549671 C 0.357802 -2.382988 -1.724712 C -1.042767 -2.566604 -1.129839 C -1.757339 2.273832 1.066770 C 2.348154 1.171574 1.676798 C 1.658017 -2.534236 0.338695 C -2.578622 -1.625045 0.470969 H -1.776097 -0.506219 -2.591750 H -3.289180 -1.301619 -2.076801 H -3.664986 0.634259 -0.443751 H -3.823874 0.946148 -2.151182 H -2.833774 2.861106 -1.206901 H -1.664933 2.083567 -2.268280 H 0.227662 2.774188 -1.596180 H -0.416506 3.999461 -0.469071 H 0.897507 3.038662 1.372705 H 1.917494 3.550959 0.031360 H 2.305241 1.530310 -1.661392 H 3.631378 1.949100 -0.527010 H 4.262274 -0.064094 -1.487494 H 3.741467 -0.533097 0.108538 H 3.155061 -2.117528 -1.769310 H 2.148564 -0.831784 -2.499069 H 0.739540 -3.384615 -2.014359 H 0.290797 -1.759577 -2.622577 H -0.976185 -3.232463 -0.259138 H -1.670651 -3.093438 -1.875270 H -2.169460 3.301828 1.116013 H -2.568689 1.560669 1.257520 H -1.020006 2.123995 1.862155 H 3.204717 1.842258 1.891293 H 1.573838 1.305068 2.438769 H 2.688509 0.132457 1.748549 H 2.089229 -3.505751 0.020584 H 2.403341 -2.014154 0.954307 H 0.786461 -2.695007 0.985096 H -2.003773 -2.156086 1.236428 H -2.950996 -0.701846 0.929673 H -3.447169 -2.241590 0.161560 H -0.263685 1.037500 -2.750914 4. (L)(TMC)FeIII complexes, sextet FeIII_Br_u5_CROSSED.log 52 Sum of electronic and thermal Free Energies= -4608.103116 N 2.000064 -0.996732 -0.170257 N -0.782102 -1.910276 -0.641738 N -2.000104 0.996692 -0.170308 N 0.782100 1.910204 -0.641944 C -1.468684 -2.598641 0.482706 C 2.969825 -0.792890 0.937339 C 1.614063 -2.438568 -0.182799 C 2.631490 -0.606884 -1.468555 C 2.918987 0.883327 -1.625955 C 1.688124 1.756849 -1.826971 C 1.468729 2.598705 0.482380 C -2.969856 0.793023 0.937327 C -0.414316 2.703130 -1.068264 C -1.614080 2.438521 -0.183017 C -2.631566 0.606698 -1.468546 C -2.919040 -0.883536 -1.625793 C -1.688169 -1.757064 -1.826748 C 0.414287 -2.703270 -1.068000 Br 0.000061 0.000168 2.408996 Fe -0.000006 -0.000017 0.069670 H -1.910540 -3.543644 0.128097 H -2.257896 -1.966292 0.898000 H -0.753036 -2.809915 1.284370 H 3.233641 0.263830 1.037758 H 3.889460 -1.366002 0.735087 H 1.401438 -2.729316 0.854607 H 2.465249 -3.053030 -0.521489 H 3.567901 -1.181247 -1.575080 H 1.965855 -0.923362 -2.282586 H 3.518120 0.988796 -2.543460 H 3.562999 1.265007 -0.820979 H 1.996515 2.769328 -2.139258 H 1.075844 1.334932 -2.637745 H 1.910554 3.543675 0.127642 H 2.257974 1.966413 0.897702 H 0.753123 2.810061 1.284060 H -3.233752 -0.263666 1.037853 H -3.889453 1.366181 0.735030 H -1.401435 2.729370 0.854357 H -2.465267 3.052954 -0.521754 H -3.567989 1.181034 -1.575104 H -1.965962 0.923103 -2.282630 H 2.532452 -1.131557 1.881487 H 0.635980 -2.443410 -2.109707 H 0.170472 -3.777391 -1.051981 H -1.075922 -1.335232 -2.637592 H -1.996557 -2.769582 -2.138908 H -3.518191 -0.989106 -2.543275 H -3.563032 -1.265148 -0.820769 H -0.636028 2.443148 -2.109936 H -0.170519 3.777257 -1.052377 H -2.532448 1.131757 1.881434 FeIII_Cl_u5_CROSSED.log 52 Sum of electronic and thermal Free Energies= -2494.301683 N -1.991211 1.004117 0.073550 N 0.788885 1.903358 -0.402910 N 1.991229 -1.004117 0.073546 N -0.788901 -1.903353 -0.402924 C 1.459696 2.578967 0.738638 C -2.930800 0.801852 1.206893 C -1.604873 2.445939 0.047602 C -2.647740 0.612288 -1.211683 C -2.936311 -0.878348 -1.364262 C -1.708828 -1.754075 -1.577214 C -1.459733 -2.578968 0.738612 C 2.930821 -0.801917 1.206900 C 0.402790 -2.698312 -0.838082 C 1.604875 -2.445936 0.047574 C 2.647776 -0.612265 -1.211673 C 2.936317 0.878379 -1.364248 C 1.708824 1.754089 -1.577201 C -0.402802 2.698328 -0.838065 Cl -0.000014 -0.000009 2.497276 Fe 0.000005 0.000001 0.297353 H 1.882370 3.541003 0.407602 H 2.261720 1.953248 1.138504 H 0.739953 2.753694 1.545372 H -3.223725 -0.248752 1.288772 H -3.838834 1.406173 1.048431 H -1.396089 2.749890 1.081776 H -2.454909 3.056507 -0.300502 H -3.587503 1.184335 -1.299470 H -1.997449 0.930687 -2.037596 H -3.545428 -0.984588 -2.275079 H -3.572247 -1.258619 -0.552234 H -2.022188 -2.767301 -1.881801 H -1.104786 -1.335453 -2.395958 H -1.882314 -3.541047 0.407584 H -2.261838 -1.953288 1.138382 H -0.740034 -2.753603 1.545402 H 3.223819 0.248664 1.288787 H 3.838816 -1.406296 1.048435 H 1.396107 -2.749898 1.081749 H 2.454904 -3.056504 -0.300548 H 3.587552 -1.184293 -1.299447 H 1.997506 -0.930674 -2.037599 H -2.449970 1.101374 2.143180 H -0.623640 2.428831 -1.877571 H -0.153627 3.771418 -0.831581 H 1.104788 1.335466 -2.395950 H 2.022169 2.767321 -1.881783 H 3.545440 0.984634 -2.275061 H 3.572244 1.258661 -0.552219 H 0.623625 -2.428799 -1.877583 H 0.153622 -3.771405 -0.831616 H 2.449968 -1.101420 2.143181 FeIII_CN_u5_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2126.938334 N 1.991136 -1.004900 0.096817 N -0.783893 -1.891988 -0.401806 N -1.991190 1.004980 0.097303 N 0.783660 1.891900 -0.401473 C -1.393659 -2.556735 0.778852 C 2.872534 -0.819770 1.279536 C 1.612471 -2.447421 0.012915 C 2.705695 -0.588488 -1.151817 C 2.983289 0.906405 -1.276600 C 1.757786 1.772264 -1.534200 C 1.394105 2.555572 0.779420 C -2.871712 0.819453 1.280602 C -0.408761 2.660633 -0.880093 C -1.612739 2.447649 0.013525 C -2.706588 0.588969 -1.150972 C -2.983684 -0.905893 -1.276284 C -1.758128 -1.771571 -1.534106 C 0.408458 -2.660157 -0.880764 C 0.000071 -0.001000 2.321237 Fe -0.000019 0.000165 0.288920 H -1.799264 -3.538516 0.486498 H -2.202181 -1.945350 1.188431 H -0.645717 -2.695850 1.566793 H 3.163001 0.229348 1.388990 H 3.785837 -1.424736 1.160313 H 1.412670 -2.801516 1.032320 H 2.463191 -3.037098 -0.366386 H 3.656847 -1.146032 -1.193407 H 2.102231 -0.911248 -2.011050 H 3.630469 1.028659 -2.158712 H 3.580105 1.283667 -0.433938 H 2.073169 2.794657 -1.803240 H 1.197355 1.364615 -2.388099 H 1.801158 3.536877 0.487492 H 2.201609 1.942774 1.189016 H 0.646092 2.695499 1.567152 H -3.160357 -0.230034 1.391158 H -3.786018 1.422885 1.161333 H -1.413129 2.801830 1.032922 H -2.463512 3.037165 -0.365858 H -3.657965 1.146225 -1.191457 H -2.103939 0.912532 -2.010482 H 2.346209 -1.131466 2.187378 H 0.621684 -2.329178 -1.904336 H 0.161457 -3.732740 -0.929725 H -1.197662 -1.363702 -2.387939 H -2.073569 -2.793799 -1.804014 H -3.630820 -1.027958 -2.158452 H -3.580582 -1.283492 -0.433815 H -0.622074 2.329860 -1.903705 H -0.161470 3.733131 -0.928517 H -2.345459 1.132692 2.187952 N 0.001186 -0.000483 3.487151 FeIII_NC_u5_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2126.938824 N 1.984841 -1.015943 0.107473 N -0.794631 -1.887809 -0.387346 N -1.984877 1.015970 0.107601 N 0.794657 1.887852 -0.387229 C -1.401166 -2.554606 0.794916 C 2.859853 -0.835547 1.294423 C 1.599652 -2.456300 0.018916 C 2.706226 -0.599687 -1.137312 C 2.993047 0.893497 -1.256022 C 1.773206 1.766402 -1.515776 C 1.401243 2.554498 0.795115 C -2.859968 0.835686 1.294518 C -0.392844 2.659111 -0.872597 C -1.599674 2.456310 0.019057 C -2.706324 0.599789 -1.137193 C -2.993071 -0.893408 -1.256079 C -1.773153 -1.766192 -1.515963 C 0.392857 -2.659086 -0.872785 N 0.000109 -0.000258 2.229801 Fe -0.000001 0.000003 0.300614 H -1.794520 -3.541798 0.504746 H -2.217550 -1.949992 1.198482 H -0.654028 -2.678353 1.585703 H 3.145772 0.213796 1.412005 H 3.775678 -1.436808 1.175482 H 1.399257 -2.813306 1.037121 H 2.446723 -3.048822 -0.364241 H 3.654057 -1.163074 -1.177584 H 2.104280 -0.916590 -1.999776 H 3.644591 1.015174 -2.134992 H 3.588417 1.264632 -0.409681 H 2.094675 2.787987 -1.780923 H 1.214668 1.364137 -2.373444 H 1.793924 3.542036 0.505214 H 2.218165 1.950178 1.198052 H 0.654361 2.677465 1.586265 H -3.146371 -0.213552 1.411848 H -3.775532 1.437359 1.175674 H -1.399323 2.813321 1.037270 H -2.446732 3.048843 -0.364112 H -3.654175 1.163148 -1.177326 H -2.104452 0.916828 -1.999655 H 2.328482 -1.153245 2.196409 H 0.605347 -2.323719 -1.895145 H 0.140237 -3.730096 -0.927764 H -1.214590 -1.363655 -2.373489 H -2.094489 -2.787748 -1.781351 H -3.644630 -1.014979 -2.135051 H -3.588395 -1.264703 -0.409785 H -0.605330 2.323788 -1.894975 H -0.140264 3.730136 -0.927589 H -2.328491 1.152983 2.196581 C 0.000043 -0.000491 3.413107 FeIII_NCS_u5_CROSSED_try3.log 54 Sum of electronic and thermal Free Energies= -2525.080951 N 1.874414 0.701549 1.043510 N -0.329360 -1.091814 1.889264 N -1.572884 -1.208703 -1.048645 N 1.089863 -0.256749 -1.898527 C -1.431677 -0.380347 2.584080 C 2.042609 2.167733 0.888177 C 1.575593 0.410333 2.476413 C 3.119130 -0.007375 0.619192 C 3.421932 0.045968 -0.874861 C 2.486198 -0.774017 -1.754250 C 1.060954 1.070980 -2.562942 C -2.914358 -0.601278 -0.863631 C 0.301566 -1.250791 -2.689923 C -1.189899 -1.077988 -2.485061 C -1.597579 -2.647747 -0.647653 C -1.810038 -2.907302 0.841114 C -0.629661 -2.550538 1.735913 C 0.946525 -0.956521 2.656594 N -0.869369 1.550685 0.013011 Fe 0.045782 -0.082475 -0.002033 H -1.624749 -0.846968 3.563830 H -2.346240 -0.417829 1.985556 H -1.170434 0.673523 2.728342 H 2.227853 2.429913 -0.157929 H 2.896706 2.514980 1.492883 H 0.904148 1.196822 2.843994 H 2.498454 0.475217 3.076911 H 3.964484 0.423502 1.183466 H 3.029138 -1.059108 0.924219 H 4.423606 -0.392328 -1.003823 H 3.516877 1.080473 -1.235338 H 2.914322 -0.862882 -2.767729 H 2.404417 -1.790836 -1.342333 H 1.584017 1.021490 -3.531786 H 1.542227 1.825127 -1.934062 H 0.024800 1.386639 -2.725507 H -3.208893 -0.618710 0.189995 H -3.664196 -1.159564 -1.448088 H -1.514764 -0.086920 -2.827033 H -1.736525 -1.818810 -3.092222 H -2.393930 -3.147512 -1.226329 H -0.644034 -3.100726 -0.952240 H 1.134138 2.681903 1.217750 H 1.627634 -1.740696 2.302958 H 0.761036 -1.147215 3.726404 H 0.280312 -3.015210 1.328890 H -0.788773 -2.966152 2.745806 H -1.953731 -3.993643 0.948053 H -2.747344 -2.460906 1.203244 H 0.620019 -2.252399 -2.375358 H 0.547714 -1.155704 -3.760101 H -2.898327 0.440303 -1.199737 C -1.470424 2.590847 0.021211 S -2.263384 3.960754 0.032103 FeIII_OH_u5_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2109.968034 N -1.964859 1.054749 0.186559 N 0.838186 1.874381 -0.295857 N 1.963761 -1.057335 0.193007 N -0.834926 -1.875506 -0.298851 C 1.444833 2.557679 0.874890 C -2.796907 0.890436 1.402378 C -1.550514 2.483515 0.084017 C -2.723696 0.649004 -1.033664 C -3.024789 -0.842287 -1.147232 C -1.816831 -1.729981 -1.419344 C -1.444272 -2.552785 0.873340 C 2.794477 -0.891025 1.410160 C 0.337132 -2.655573 -0.800975 C 1.552170 -2.486625 0.089218 C 2.725755 -0.652534 -1.026138 C 3.027782 0.838431 -1.141063 C 1.820517 1.726175 -1.415368 C -0.333687 2.650704 -0.803689 O 0.027573 0.065945 2.187276 H -0.380257 -0.406552 2.927176 Fe 0.002045 0.001116 0.396736 H 1.822130 3.550739 0.581603 H 2.271925 1.963865 1.273577 H 0.702431 2.663673 1.672753 H -3.112577 -0.151010 1.518845 H -3.697865 1.522848 1.335657 H -1.341566 2.845701 1.098682 H -2.382354 3.093250 -0.306833 H -3.669235 1.218897 -1.052893 H -2.140603 0.960437 -1.911408 H -3.690469 -0.959916 -2.016341 H -3.611749 -1.205022 -0.291036 H -2.156503 -2.742595 -1.698470 H -1.257780 -1.323913 -2.275311 H -1.830090 -3.543608 0.583248 H -2.268788 -1.955645 1.272862 H -0.700464 -2.674201 1.668347 H 3.125770 0.146831 1.511883 H 3.684235 -1.540040 1.353793 H 1.344169 -2.851155 1.103496 H 2.385253 -3.095109 -0.300949 H 3.671137 -1.222773 -1.041973 H 2.145028 -0.964931 -1.905133 H -2.209086 1.173714 2.281629 H -0.549006 2.293822 -1.818871 H -0.069318 3.717915 -0.884908 H 1.262231 1.318406 -2.271089 H 2.161086 2.737824 -1.696836 H 3.694756 0.954400 -2.009428 H 3.613304 1.201950 -0.284322 H 0.554994 -2.301745 -1.816613 H 0.071153 -3.722577 -0.879451 H 2.197385 -1.144867 2.291793 FeIII_NH2_u5_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2090.090378 N 1.989518 -1.038019 0.185349 N -0.824626 -1.884793 -0.297866 N -1.989563 1.037956 0.185143 N 0.824693 1.884656 -0.298323 C -1.458214 -2.579221 0.848536 C 2.867115 -0.872219 1.367230 C 1.573198 -2.465698 0.106932 C 2.712171 -0.639400 -1.056271 C 3.000134 0.853870 -1.187888 C 1.779852 1.731277 -1.440110 C 1.458283 2.579608 0.847715 C -2.867894 0.872784 1.366459 C -0.358601 2.657981 -0.781444 C -1.573149 2.465545 0.106314 C -2.711500 0.638738 -1.056726 C -3.000064 -0.854455 -1.187592 C -1.780052 -1.732272 -1.439482 C 0.358684 -2.658226 -0.780796 Fe 0.000040 -0.000056 0.420276 H -1.864418 -3.554350 0.532771 H -2.273842 -1.975459 1.258346 H -0.721517 -2.738537 1.644135 H 3.178652 0.171756 1.477473 H 3.772546 -1.494395 1.264787 H 1.361583 -2.807880 1.128504 H 2.405082 -3.086076 -0.269324 H 3.661044 -1.203478 -1.101799 H 2.108156 -0.957202 -1.917374 H 3.646868 0.970533 -2.071403 H 3.601537 1.227834 -0.346443 H 2.107022 2.741455 -1.743360 H 1.203018 1.309052 -2.276597 H 1.864072 3.554821 0.531669 H 2.274186 1.976268 1.257570 H 0.721713 2.738684 1.643492 H -3.179540 -0.171141 1.477072 H -3.773277 1.494891 1.263146 H -1.361428 2.807905 1.127810 H -2.405006 3.085893 -0.270090 H -3.660117 1.203180 -1.103327 H -2.106772 0.955685 -1.917642 H 2.320412 -1.166959 2.269492 H 0.576549 -2.321236 -1.801904 H 0.107522 -3.730166 -0.843562 H -1.203516 -1.310883 -2.276577 H -2.107487 -2.742670 -1.741719 H -3.646834 -0.971297 -2.071055 H -3.601537 -1.227873 -0.345947 H -0.576314 2.321049 -1.802593 H -0.107502 3.729937 -0.844145 H -2.321842 1.168074 2.268961 N -0.000004 0.001734 2.307052 H 0.629588 0.533804 2.912789 H -0.629536 -0.530374 2.912917 FeIII_N3_u5_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2198.276809 N 1.974633 -1.043832 -0.075277 N -0.817508 -1.873920 -0.610586 N -1.966719 1.052488 -0.076870 N 0.837194 1.900721 -0.505975 C -1.466990 -2.587523 0.517382 C 2.834435 -0.896761 1.124316 C 1.568821 -2.474080 -0.194051 C 2.715066 -0.611986 -1.299719 C 3.022347 0.880308 -1.380976 C 1.816841 1.777594 -1.631177 C 1.451608 2.562949 0.673122 C -2.856753 0.851671 1.092211 C -0.333838 2.694547 -0.990385 C -1.558789 2.486193 -0.122850 C -2.674836 0.677006 -1.337747 C -2.975857 -0.809946 -1.499296 C -1.761331 -1.692163 -1.758126 C 0.365922 -2.645187 -1.099622 N -0.021593 -0.040583 1.983579 Fe 0.004955 0.002834 0.143974 H -1.871508 -3.553625 0.173806 H -2.282302 -1.987430 0.931122 H -0.741821 -2.762661 1.319403 H 3.106177 0.150905 1.283715 H 3.758755 -1.485687 1.002977 H 1.347267 -2.842901 0.815883 H 2.409693 -3.077238 -0.575989 H 3.656818 -1.186232 -1.347538 H 2.117019 -0.898879 -2.175430 H 3.686040 1.014556 -2.249120 H 3.612496 1.221907 -0.518401 H 2.159010 2.795215 -1.888001 H 1.256572 1.392219 -2.495810 H 1.855523 3.547977 0.387960 H 2.261850 1.949672 1.077271 H 0.705180 2.690985 1.464383 H -3.132910 -0.202034 1.195211 H -3.777890 1.446291 0.974644 H -1.363527 2.811749 0.907154 H -2.389456 3.106179 -0.500363 H -3.616483 1.251730 -1.383238 H -2.055550 1.005712 -2.183629 H 2.296098 -1.251515 2.009168 H 0.594526 -2.289822 -2.111856 H 0.108565 -3.713779 -1.184095 H -1.174380 -1.260736 -2.582666 H -2.093223 -2.694623 -2.080079 H -3.614074 -0.901690 -2.391796 H -3.589642 -1.194221 -0.671848 H -0.537775 2.384768 -2.022746 H -0.073333 3.765215 -1.020428 H -2.341697 1.164756 2.006278 N -0.071037 -0.096227 3.180851 N -0.118502 -0.148098 4.323169 FeIII_OOCCF3_u5_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2560.006910 N 0.480139 1.994899 1.006862 N 0.767846 -0.761753 2.040165 N 0.968593 -1.972955 -0.908779 N 1.616959 0.777332 -1.694486 C -0.525234 -1.371011 2.451460 C -0.647243 2.840964 0.537769 C 0.230992 1.637177 2.436268 C 1.775204 2.730281 0.870011 C 2.216879 3.004385 -0.563209 C 2.672678 1.779552 -1.344225 C 0.602848 1.352761 -2.618335 C -0.243967 -2.828446 -0.977976 C 2.286632 -0.407793 -2.315513 C 1.392920 -1.629817 -2.299891 C 2.076758 -2.686300 -0.201273 C 1.847484 -2.957906 1.282495 C 1.900677 -1.731570 2.185166 C 1.059221 0.446682 2.873207 O -1.311235 -0.005739 -0.149724 Fe 0.547113 -0.000943 0.020882 H -0.458202 -1.712700 3.496342 H -0.764833 -2.225159 1.812805 H -1.337430 -0.645353 2.349224 H -0.519022 3.114153 -0.513612 H -0.691148 3.765944 1.135283 H -0.840332 1.424678 2.542021 H 0.451931 2.502136 3.083094 H 1.681096 3.683467 1.417739 H 2.551729 2.139249 1.375443 H 3.096084 3.663674 -0.496587 H 1.468142 3.588461 -1.116981 H 3.148134 2.097197 -2.287926 H 3.432156 1.241538 -0.758700 H 1.089562 1.675695 -3.552455 H 0.120674 2.218649 -2.156713 H -0.180127 0.621272 -2.849082 H -0.640430 -3.026072 0.022114 H 0.003192 -3.790448 -1.455242 H 0.485379 -1.455825 -2.892177 H 1.917537 -2.484222 -2.757231 H 2.244545 -3.641785 -0.727111 H 2.991499 -2.089245 -0.317968 H -1.587573 2.293113 0.643083 H 2.130681 0.662761 2.778682 H 0.866249 0.220082 3.933918 H 2.823067 -1.168984 1.978168 H 1.935337 -2.045761 3.242147 H 2.674040 -3.609036 1.606309 H 0.937492 -3.551449 1.451593 H 3.209163 -0.595677 -1.752075 H 2.581624 -0.167391 -3.349650 H -1.013135 -2.324925 -1.571468 C -2.342717 -0.138915 -0.938801 O -2.325432 -0.358463 -2.124828 C -3.668002 0.018099 -0.146160 F -3.695344 -0.842975 0.880774 F -3.757044 1.262307 0.355365 F -4.723638 -0.202824 -0.919675 FeIII_thiolate_u5_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2470.953827 Fe 0.055980 0.028209 0.348857 N -1.386705 1.779121 0.173717 C -0.530595 2.944651 0.532001 H -1.054982 3.888374 0.301532 H -0.378566 2.918429 1.620022 C 0.800326 2.910747 -0.186656 H 0.651280 2.956843 -1.271985 H 1.392604 3.799689 0.085132 N 1.572786 1.669056 0.121703 C 2.496152 1.419186 -1.030858 H 3.167485 2.291773 -1.118005 H 1.871544 1.396725 -1.936212 C 3.324470 0.143561 -0.978531 H 3.940557 0.092693 -0.069235 H 4.046197 0.212959 -1.807321 C 2.536101 -1.141474 -1.202886 H 1.940943 -1.032292 -2.119916 H 3.235455 -1.979378 -1.372503 N 1.615395 -1.526913 -0.095849 C 0.788109 -2.694711 -0.508226 H 1.422037 -3.451761 -1.001535 H 0.398047 -3.160353 0.401482 C -0.336032 -2.308250 -1.453912 H 0.086144 -1.949693 -2.400515 H -0.937041 -3.199722 -1.694766 N -1.222334 -1.223791 -0.925632 C -1.787626 -0.477062 -2.099782 H -2.369508 -1.194464 -2.703829 H -0.928399 -0.157296 -2.706998 C -2.651011 0.741099 -1.790925 H -3.534662 0.482006 -1.190690 H -3.059232 1.069079 -2.759729 C -1.909572 1.941351 -1.213583 H -1.061255 2.167240 -1.872201 H -2.574004 2.823622 -1.229450 S -0.819182 -1.017143 2.190070 C 2.331103 1.867776 1.385547 H 3.080768 2.666785 1.262947 H 2.836921 0.942594 1.679680 H 1.637614 2.139382 2.191284 C 2.401536 -1.917226 1.101568 H 3.079653 -2.752354 0.858479 H 1.719678 -2.216814 1.904956 H 3.000728 -1.074542 1.460745 C -2.323407 -1.761876 -0.070694 H -2.828684 -2.585077 -0.604741 H -3.060149 -0.963895 0.054658 C -2.510214 1.723668 1.139586 H -3.151933 0.859797 0.942744 H -2.114921 1.628706 2.156816 H -3.119983 2.640469 1.066268 C -1.893468 -2.229808 1.314024 H -1.361831 -3.191067 1.291296 H -2.790289 -2.379700 1.932582 FeIII_carboxylate-tethered_u5_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2222.032245 Fe -0.129816 0.020109 0.150440 N 1.886951 -0.722437 -0.525092 C 1.619535 -2.165915 -0.806332 C 0.273068 -2.357018 -1.478878 N -0.840065 -1.843161 -0.624094 C -2.064493 -1.660447 -1.463379 C -3.268892 -1.059544 -0.745339 C -3.159478 0.425329 -0.417869 N -2.124335 0.803435 0.597795 C -1.926835 2.287589 0.575978 C -0.974731 2.705667 -0.531329 N 0.362452 2.050345 -0.377548 C 1.104933 2.142757 -1.678107 C 2.472104 1.466905 -1.710042 C 2.454963 -0.057829 -1.735777 C 2.752855 -0.588661 0.667012 C 1.939876 -0.670785 1.961367 O 0.643708 -0.397233 1.794847 C -1.092994 -2.768936 0.512146 C -2.532907 0.378507 1.961980 C 1.128241 2.678720 0.730374 O 2.434863 -0.919897 3.029832 H 2.418538 -2.581313 -1.440842 H 1.658194 -2.715674 0.142617 H 0.237447 -1.810447 -2.430770 H 0.107397 -3.422869 -1.705147 H -2.334069 -2.646707 -1.877649 H -1.778242 -1.015176 -2.307294 H -3.554111 -1.651941 0.135909 H -4.119973 -1.155955 -1.436939 H -2.928920 0.973292 -1.341671 H -4.131757 0.797136 -0.052470 H -2.896645 2.794261 0.450374 H -1.537950 2.588390 1.556793 H -1.370701 2.418635 -1.514204 H -0.855237 3.801311 -0.533001 H 1.217395 3.213807 -1.917262 H 0.453616 1.698750 -2.446017 H 3.132800 1.855270 -0.921124 H 2.948976 1.780973 -2.651347 H 1.854936 -0.388639 -2.594380 H 3.479236 -0.438486 -1.888701 H 3.251876 0.390226 0.662818 H 3.552466 -1.345127 0.679451 H -1.482866 -3.727039 0.133258 H -1.820035 -2.337824 1.205605 H -0.169295 -2.945538 1.070986 H -3.436651 0.925843 2.274423 H -1.718312 0.576382 2.669512 H -2.754473 -0.693649 1.975839 H 1.373088 3.721372 0.472033 H 2.057380 2.133697 0.914251 H 0.546048 2.665946 1.657828 FeIII_carboxylate-untethered_u5_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2262.495714 Fe 0.014828 0.059165 -0.004539 O -0.178914 -1.008046 1.471838 C -0.470574 -2.213655 1.968458 O -0.780114 -3.142872 1.249756 C -0.392768 -2.269426 3.469393 H -0.649276 -3.273209 3.828184 H 0.621142 -1.997159 3.800803 H -1.083972 -1.523987 3.892319 N -1.970847 -0.346656 -0.915592 N -0.581405 2.017622 0.702357 N 2.063370 0.707014 0.611819 N 0.788403 -0.997401 -1.732555 C -2.511275 0.856240 -1.618049 C -2.700339 2.091510 -0.742043 C -1.411636 2.769542 -0.290284 C 0.696941 2.764426 0.915610 C 1.772735 1.872339 1.497966 C 2.899136 1.136855 -0.547719 C 3.110531 0.083349 -1.630088 C 1.874180 -0.259673 -2.451324 C -0.379628 -1.145145 -2.654288 C -1.656414 -1.432727 -1.890927 C -1.294257 1.845051 1.995043 C 2.766308 -0.322328 1.415154 C 1.241998 -2.332976 -1.263780 C -2.963531 -0.865676 0.058586 H -1.823403 1.106118 -2.437307 H -3.475259 0.574919 -2.076038 H -3.375891 1.892621 0.102351 H -3.230761 2.831213 -1.361494 H -1.643684 3.755793 0.146944 H -0.771071 2.941851 -1.167935 H 1.012299 3.165810 -0.055499 H 0.519097 3.626017 1.579234 H 1.462460 1.478312 2.474249 H 2.692096 2.457874 1.665820 H 2.419103 2.014892 -1.000950 H 3.877820 1.466910 -0.158147 H 3.837696 0.508692 -2.338956 H 3.598639 -0.817878 -1.232112 H 2.166576 -0.869245 -3.323814 H 1.423975 0.668388 -2.833867 H -0.182730 -1.954349 -3.375783 H -0.470020 -0.215757 -3.230181 H -1.562464 -2.365018 -1.318863 H -2.493518 -1.563893 -2.596516 H -1.585165 2.828534 2.397624 H -2.192304 1.237036 1.858735 H -0.648685 1.327350 2.711585 H 3.707930 0.089464 1.813768 H 2.122746 -0.637150 2.241897 H 3.001163 -1.199811 0.806107 H 1.555403 -2.946442 -2.123818 H 2.088752 -2.228411 -0.580384 H 0.436323 -2.837587 -0.718405 H -2.585296 -1.787484 0.509301 H -3.153560 -0.135219 0.849986 H -3.914548 -1.080433 -0.456037 5. (L)(TMC)FeI complexes, quartet FeI_Br_u3_CROSSED.log 52 Sum of electronic and thermal Free Energies= -4608.376686 N 2.113930 -0.938359 -0.240635 N -0.671104 -1.976134 -0.743979 N -2.110746 0.930755 -0.276294 N 0.680246 1.963383 -0.770991 C -1.213375 -2.682313 0.424981 C 2.986792 -0.739997 0.920841 C 1.768360 -2.365881 -0.346072 C 2.757438 -0.452031 -1.475068 C 2.932869 1.064573 -1.579801 C 1.672821 1.883052 -1.861581 C 1.212095 2.693005 0.388688 C -2.996799 0.752409 0.878043 C -0.544075 2.610650 -1.278408 C -1.762658 2.355518 -0.400882 C -2.741764 0.425232 -1.508830 C -2.916256 -1.092801 -1.590680 C -1.653416 -1.915709 -1.844742 C 0.556603 -2.634467 -1.229172 Br -0.020521 0.025893 2.771878 Fe 0.006527 0.000563 0.001708 H -1.463023 -3.737730 0.191880 H -2.114365 -2.175008 0.785882 H -0.491077 -2.645465 1.249786 H 3.252930 0.318525 1.027432 H 3.924783 -1.326772 0.833408 H 1.569693 -2.731606 0.671092 H 2.625754 -2.959286 -0.729604 H 3.753818 -0.934199 -1.583457 H 2.150867 -0.784230 -2.329693 H 3.610191 1.243402 -2.431415 H 3.470810 1.459050 -0.704590 H 1.979581 2.909629 -2.160234 H 1.156531 1.435050 -2.724629 H 1.466306 3.742659 0.135985 H 2.108764 2.192071 0.769177 H 0.481082 2.674227 1.206245 H -3.265093 -0.303989 0.999432 H -3.933588 1.338003 0.770307 H -1.571408 2.736519 0.612076 H -2.616388 2.944267 -0.800083 H -3.737485 0.904984 -1.634981 H -2.126874 0.743459 -2.362751 H 2.446291 -1.028702 1.830786 H 0.751639 -2.266027 -2.245593 H 0.413488 -3.732099 -1.314709 H -1.129171 -1.483522 -2.711011 H -1.957405 -2.947745 -2.127429 H -3.584015 -1.285961 -2.446743 H -3.463872 -1.472769 -0.715027 H -0.729621 2.224379 -2.289876 H -0.402005 3.707070 -1.381491 H -2.466681 1.055979 1.789085 FeI_Cl_u3_CROSSED.log 52 Sum of electronic and thermal Free Energies= -2494.565564 N 2.102155 -0.958901 0.019558 N -0.704264 -1.954877 -0.475642 N -2.102239 0.958714 0.019420 N 0.704238 1.954670 -0.476274 C -1.228949 -2.662888 0.700365 C 2.946760 -0.781179 1.204282 C 1.733966 -2.377722 -0.106702 C 2.773538 -0.467509 -1.195588 C 2.956301 1.049443 -1.282895 C 1.702736 1.879590 -1.560932 C 1.229406 2.663109 0.699241 C -2.946878 0.781328 1.204178 C -0.512654 2.611462 -0.986870 C -1.734013 2.377495 -0.107112 C -2.773637 0.467106 -1.195625 C -2.956500 -1.049865 -1.282569 C -1.702980 -1.880270 -1.560176 C 0.512488 -2.611867 -0.986256 Cl 0.000205 0.001028 2.818116 Fe 0.000008 -0.000024 0.295933 H -1.445311 -3.728913 0.482502 H -2.148186 -2.179714 1.048315 H -0.514058 -2.584801 1.528891 H 3.248533 0.268148 1.307636 H 3.865574 -1.401819 1.152273 H 1.534644 -2.758180 0.904914 H 2.579420 -2.979203 -0.504638 H 3.771351 -0.951382 -1.288363 H 2.183119 -0.790723 -2.065147 H 3.639987 1.235059 -2.128101 H 3.491277 1.429996 -0.399614 H 2.018905 2.907180 -1.847842 H 1.186914 1.442731 -2.430098 H 1.445749 3.729035 0.480866 H 2.148778 2.179999 1.046970 H 0.514870 2.585348 1.528091 H -3.248812 -0.267932 1.307737 H -3.865619 1.402063 1.152015 H -1.534558 2.758095 0.904419 H -2.579509 2.978923 -0.505039 H -3.771408 0.951040 -1.288526 H -2.183184 0.790095 -2.065247 H 2.363078 -1.035681 2.097481 H 0.703144 -2.217201 -1.993741 H 0.357984 -3.706334 -1.098169 H -1.187210 -1.443904 -2.429622 H -2.019220 -2.907988 -1.846564 H -3.640087 -1.235649 -2.127818 H -3.491673 -1.430114 -0.399288 H -0.703467 2.216490 -1.994205 H -0.358246 3.705909 -1.099131 H -2.363179 1.035946 2.097331 FeI_CN_u3_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2127.229083 N 2.176715 -0.863514 0.163726 N -0.570539 -2.030579 -0.304277 N -2.199776 0.800038 -0.012442 N 0.576939 1.938225 -0.577077 C -1.158011 -2.725837 0.846960 C 3.033534 -0.527414 1.304735 C 1.877804 -2.306842 0.174255 C 2.798289 -0.450092 -1.107972 C 2.849290 1.057453 -1.366631 C 1.516561 1.733026 -1.698961 C 1.139513 2.834269 0.440445 C -3.092353 0.628475 1.131808 C -0.692144 2.482076 -1.093902 C -1.881491 2.222160 -0.177152 C -2.782222 0.224891 -1.229954 C -2.830783 -1.302957 -1.278273 C -1.489083 -2.012591 -1.460727 C 0.692911 -2.678816 -0.709933 C -0.118741 0.413771 2.420049 Fe 0.102385 0.007697 0.513595 H -1.451974 -3.766917 0.593019 H -2.035928 -2.183815 1.212590 H -0.436375 -2.751082 1.672737 H 3.229863 0.551617 1.330247 H 4.008132 -1.057033 1.259323 H 1.666081 -2.590081 1.215283 H 2.760712 -2.900823 -0.140744 H 3.828602 -0.861363 -1.165076 H 2.233668 -0.911610 -1.930553 H 3.493882 1.197189 -2.249836 H 3.367881 1.583904 -0.551111 H 1.730489 2.710795 -2.181088 H 0.992049 1.116411 -2.446461 H 1.470394 3.798037 0.000150 H 1.992363 2.359486 0.939654 H 0.391278 3.025338 1.217559 H -3.336553 -0.432000 1.275770 H -4.047591 1.182019 0.999231 H -1.668691 2.627419 0.821806 H -2.755955 2.786679 -0.570942 H -3.811113 0.621685 -1.381983 H -2.192011 0.564706 -2.093343 H 2.516103 -0.785700 2.236986 H 0.903025 -2.383253 -1.746951 H 0.585522 -3.782178 -0.720642 H -0.949327 -1.525972 -2.289008 H -1.689807 -3.058549 -1.779476 H -3.440147 -1.571683 -2.157026 H -3.380155 -1.711337 -0.416477 H -0.877235 2.027848 -2.076758 H -0.607954 3.573766 -1.272309 H -2.585857 0.972483 2.042265 N -0.232457 0.702180 3.563101 FeI_NC_u3_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2127.221241 N 2.128486 -0.932865 0.124730 N -0.649101 -1.995254 -0.344950 N -2.160364 0.873286 0.048542 N 0.631967 1.942848 -0.533417 C -1.191032 -2.670783 0.839111 C 2.957307 -0.660310 1.301291 C 1.797273 -2.366963 0.064039 C 2.786820 -0.484393 -1.115958 C 2.889842 1.029949 -1.313330 C 1.588313 1.765089 -1.644318 C 1.191868 2.784951 0.530171 C -3.009518 0.711738 1.225862 C -0.622801 2.520907 -1.043777 C -1.812015 2.287661 -0.118935 C -2.804223 0.330455 -1.153323 C -2.922404 -1.193421 -1.211366 C -1.624204 -1.963575 -1.451784 C 0.583004 -2.661089 -0.810011 N -0.062491 0.337579 2.403577 Fe 0.085640 0.007057 0.441347 H -1.470251 -3.724050 0.623205 H -2.071920 -2.137860 1.210685 H -0.450607 -2.658115 1.648789 H 3.188711 0.410203 1.364966 H 3.914864 -1.221099 1.273326 H 1.605427 -2.706734 1.091572 H 2.657195 -2.963383 -0.305783 H 3.806159 -0.923699 -1.170688 H 2.225194 -0.896770 -1.966852 H 3.558582 1.183484 -2.176220 H 3.407542 1.505186 -0.466383 H 1.844743 2.757485 -2.074155 H 1.061802 1.201905 -2.431415 H 1.515910 3.773692 0.144628 H 2.050223 2.288999 0.998167 H 0.446089 2.926325 1.319851 H -3.267751 -0.344581 1.374474 H -3.958582 1.284473 1.137711 H -1.585542 2.692290 0.877019 H -2.676014 2.872429 -0.506297 H -3.820078 0.771405 -1.268782 H -2.225849 0.654343 -2.030903 H 2.399977 -0.924544 2.209114 H 0.778763 -2.317178 -1.835309 H 0.442337 -3.759705 -0.871983 H -1.110044 -1.513825 -2.316062 H -1.884834 -3.005654 -1.740655 H -3.578684 -1.427062 -2.066105 H -3.455394 -1.582994 -0.330710 H -0.823854 2.070922 -2.025645 H -0.514056 3.611859 -1.219320 H -2.459892 1.040815 2.115798 C 0.025724 0.452918 3.577256 FeI_NCS_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2525.354669 N -0.815012 -1.982320 -0.860852 N 1.280362 -0.072028 -1.881505 N 1.421115 1.700121 0.861950 N 0.181763 -0.795924 2.065585 C 0.700100 0.941778 -2.770396 C -2.279003 -1.977452 -0.789279 C -0.378021 -1.914115 -2.266797 C -0.246755 -3.163847 -0.184662 C -0.360458 -3.187784 1.341758 C 0.549455 -2.225475 2.110043 C -1.114532 -0.553863 2.711029 C 0.941942 3.028868 0.486789 C 1.237711 0.011236 2.700791 C 1.193433 1.479776 2.294875 C 2.836916 1.523501 0.512153 C 3.146922 1.431843 -0.983029 C 2.727706 0.139966 -1.684563 C 1.059580 -1.428532 -2.420240 N -1.587447 1.180284 -0.070059 Fe -0.013537 -0.027769 -0.024088 H 1.160102 0.916346 -3.780752 H 0.833605 1.941739 -2.345275 H -0.381026 0.781344 -2.867383 H -2.610120 -1.983381 0.256542 H -2.721334 -2.857976 -1.299569 H -1.058366 -1.230360 -2.793526 H -0.478135 -2.899444 -2.767065 H -0.719733 -4.082368 -0.593506 H 0.820415 -3.222257 -0.444037 H -0.068824 -4.203369 1.656153 H -1.408032 -3.083076 1.662533 H 0.602196 -2.560749 3.168174 H 1.567941 -2.307361 1.698060 H -1.124537 -0.912168 3.760909 H -1.915882 -1.057499 2.157906 H -1.345162 0.516864 2.687817 H 1.075599 3.199460 -0.588863 H 1.479743 3.835399 1.030686 H 0.208038 1.897836 2.541901 H 1.932683 2.037278 2.910994 H 3.437459 2.352317 0.949492 H 3.195291 0.598296 0.986837 H -2.665893 -1.057809 -1.246266 H 1.735355 -2.110957 -1.885845 H 1.344369 -1.481851 -3.490904 H 3.097693 -0.711771 -1.092026 H 3.242524 0.092424 -2.669076 H 4.243561 1.490683 -1.081391 H 2.767341 2.314128 -1.520435 H 2.206506 -0.422203 2.416512 H 1.178295 -0.057211 3.807226 H -0.132208 3.096679 0.696801 C -2.660290 1.668262 -0.220493 S -4.165076 2.314819 -0.445628 FeI_OH_u3_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2110.183220 N -2.040892 1.062490 0.160591 N 0.809239 1.936641 -0.296029 N 2.048674 -1.039315 0.149378 N -0.798039 -1.902710 -0.400684 C 1.347178 2.630207 0.881637 C -2.812051 0.877682 1.390532 C -1.611974 2.462438 0.042706 C -2.787073 0.627196 -1.027887 C -3.016240 -0.881046 -1.152201 C -1.791701 -1.739081 -1.475251 C -1.338662 -2.641503 0.742854 C 2.777624 -0.918148 1.416070 C 0.397808 -2.564869 -0.945389 C 1.618802 -2.433046 -0.042983 C 2.836511 -0.555535 -0.993513 C 3.050111 0.958772 -1.051752 C 1.820664 1.813945 -1.365246 C -0.372834 2.640997 -0.827339 O -0.117753 -0.291456 2.481519 H -0.912261 -0.764295 2.765780 Fe 0.030688 0.017784 0.469207 H 1.675027 3.663361 0.646414 H 2.198601 2.074307 1.289625 H 0.585787 2.663845 1.671030 H -3.167980 -0.157136 1.466366 H -3.694323 1.550080 1.438710 H -1.403833 2.834206 1.055843 H -2.425825 3.104262 -0.358539 H -3.775822 1.139541 -1.058372 H -2.228620 0.960224 -1.915372 H -3.721903 -1.021874 -1.988318 H -3.546514 -1.269293 -0.269097 H -2.144521 -2.739247 -1.816322 H -1.258902 -1.268819 -2.317586 H -1.590393 -3.692141 0.487014 H -2.243772 -2.147493 1.113618 H -0.616298 -2.613849 1.567415 H 3.142967 0.107955 1.549896 H 3.651720 -1.601069 1.459787 H 1.388553 -2.849351 0.947057 H 2.441401 -3.053889 -0.457400 H 3.830263 -1.057284 -1.004652 H 2.316455 -0.861448 -1.913691 H -2.145423 1.049029 2.245245 H -0.569500 2.239972 -1.831376 H -0.168556 3.727566 -0.945507 H 1.299511 1.365783 -2.226564 H 2.165302 2.828708 -1.666882 H 3.769983 1.142574 -1.867012 H 3.557587 1.317223 -0.142974 H 0.614278 -2.099756 -1.918197 H 0.206813 -3.643634 -1.136395 H 2.072476 -1.126579 2.232692 FeI_NH2_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2090.291469 N 2.072684 -1.017426 0.121286 N -0.793245 -1.902064 -0.407963 N -2.070630 1.047083 0.142614 N 0.791519 1.924446 -0.314830 C -1.346690 -2.643717 0.726710 C 2.844110 -0.895490 1.362418 C 1.632802 -2.409624 -0.047010 C 2.823673 -0.534590 -1.044890 C 3.039557 0.979762 -1.098462 C 1.807009 1.839696 -1.383907 C 1.319894 2.601870 0.877245 C -2.857160 0.868543 1.361802 C -0.395331 2.625623 -0.836962 C -1.633714 2.442760 0.032146 C -2.800188 0.610786 -1.053555 C -3.014737 -0.899362 -1.180458 C -1.778869 -1.745926 -1.490481 C 0.408453 -2.560990 -0.942442 Fe 0.037369 0.011367 0.530945 H -1.650847 -3.676153 0.447724 H -2.218669 -2.115377 1.127783 H -0.611155 -2.672293 1.538853 H 3.224290 0.127542 1.478980 H 3.713795 -1.586048 1.380106 H 1.403441 -2.804868 0.951330 H 2.451741 -3.042030 -0.454183 H 3.815731 -1.038583 -1.091244 H 2.274663 -0.833923 -1.950494 H 3.745176 1.170088 -1.924672 H 3.562565 1.331052 -0.195715 H 2.149522 2.864817 -1.651494 H 1.294365 1.424806 -2.266571 H 1.611540 3.652227 0.669401 H 2.194496 2.062972 1.258182 H 0.567086 2.580745 1.675764 H -3.234511 -0.159497 1.427232 H -3.726737 1.558980 1.407480 H -1.424856 2.808960 1.047173 H -2.444191 3.091890 -0.366881 H -3.793258 1.114762 -1.096484 H -2.236861 0.949182 -1.936274 H 2.159618 -1.093786 2.200920 H 0.619557 -2.114266 -1.925157 H 0.227409 -3.644433 -1.117055 H -1.247029 -1.277454 -2.334717 H -2.121812 -2.749552 -1.832589 H -3.710958 -1.047955 -2.023186 H -3.547860 -1.292402 -0.301208 H -0.593097 2.230547 -1.843396 H -0.195608 3.713921 -0.951281 H -2.189558 1.014026 2.221180 N -0.091302 -0.368812 2.562356 H -0.959431 -0.669180 3.022399 H 0.263815 0.367113 3.186369 FeI_N3_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2198.529837 N 1.906343 -1.383277 0.078746 N -0.838179 -1.449485 -1.224062 N -1.626596 1.576369 -0.076415 N 1.338432 1.831336 0.187646 C -1.811575 -2.308713 -0.540700 C 2.439188 -1.730000 1.396926 C 1.278655 -2.566849 -0.522725 C 2.957534 -0.839358 -0.793248 C 3.469322 0.554142 -0.426449 C 2.517420 1.719897 -0.693049 C 1.725845 2.077740 1.581902 C -2.713479 1.319165 0.872483 C 0.465326 2.910975 -0.311808 C -0.949618 2.843045 0.251462 C -2.116315 1.589561 -1.467470 C -2.560054 0.242795 -2.042611 C -1.449554 -0.758130 -2.373588 C 0.324870 -2.235233 -1.664719 N -0.574669 -0.933383 2.054510 Fe 0.000850 0.014571 0.265371 H -2.284732 -3.029019 -1.239739 H -2.596094 -1.708538 -0.066126 H -1.317023 -2.862373 0.264397 H 2.920354 -0.858705 1.859372 H 3.192475 -2.545099 1.340995 H 0.727067 -3.085188 0.273109 H 2.044392 -3.282396 -0.895168 H 3.821948 -1.540100 -0.819427 H 2.563288 -0.793933 -1.818777 H 4.359799 0.737217 -1.050600 H 3.840830 0.577873 0.609346 H 3.100745 2.666186 -0.646791 H 2.136697 1.628238 -1.722432 H 2.299140 3.022218 1.692432 H 2.332614 1.248296 1.959434 H 0.831052 2.132550 2.215055 H -3.166318 0.338238 0.686508 H -3.507376 2.092764 0.814047 H -0.918073 2.933142 1.346154 H -1.525673 3.718011 -0.115003 H -2.959554 2.309010 -1.549999 H -1.310709 1.980683 -2.106151 H 1.607178 -2.030874 2.045274 H 0.852785 -1.653321 -2.432575 H 0.007336 -3.181722 -2.152527 H -0.639370 -0.220546 -2.891953 H -1.852089 -1.508473 -3.088803 H -3.069406 0.468663 -2.994023 H -3.332604 -0.220004 -1.410272 H 0.427470 2.824061 -1.406901 H 0.896585 3.909016 -0.090296 H -2.307361 1.294156 1.891269 N -1.628646 -1.273526 2.490272 N -2.671380 -1.604191 2.918173 FeI_OOCCF3_u3_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2560.282181 N 0.470991 2.145269 0.894569 N 1.284597 -0.534891 2.039664 N 1.077303 -2.053555 -0.853577 N 1.302777 0.754728 -1.936978 C 0.160688 -1.168955 2.738548 C -0.827915 2.763724 0.613080 C 0.585575 1.851594 2.334066 C 1.590118 2.986397 0.432602 C 1.748162 3.122513 -1.083981 C 2.246848 1.885606 -1.835536 C 0.116308 1.105876 -2.732855 C -0.021746 -3.006084 -0.687442 C 1.988462 -0.416607 -2.512528 C 1.233645 -1.720152 -2.276679 C 2.331770 -2.569212 -0.286024 C 2.376426 -2.698961 1.238347 C 2.480611 -1.396821 2.034188 C 1.613385 0.767972 2.646782 O -1.484950 -0.373015 0.215950 Fe 0.518938 0.050126 0.003946 H 0.371324 -1.305215 3.819729 H -0.053176 -2.147574 2.296301 H -0.747352 -0.568628 2.609268 H -0.924288 2.980458 -0.457949 H -0.963429 3.714073 1.170142 H -0.404101 1.530388 2.686683 H 0.841678 2.764960 2.910543 H 1.494460 4.001932 0.874345 H 2.521030 2.558670 0.833491 H 2.504794 3.907587 -1.247867 H 0.828720 3.518313 -1.541402 H 2.565575 2.196518 -2.854143 H 3.144177 1.505946 -1.321159 H 0.385913 1.347522 -3.781652 H -0.385238 1.976845 -2.295938 H -0.610627 0.283928 -2.709856 H -0.218326 -3.186700 0.376364 H 0.200266 -3.982094 -1.170452 H 0.226005 -1.639854 -2.705690 H 1.751239 -2.534076 -2.829135 H 2.557654 -3.564688 -0.730398 H 3.146817 -1.897629 -0.593405 H -1.628728 2.061510 0.873693 H 2.597587 1.073902 2.263705 H 1.718130 0.680543 3.748258 H 3.303452 -0.799086 1.611302 H 2.767610 -1.644862 3.080093 H 3.283919 -3.278120 1.477315 H 1.542227 -3.317717 1.602469 H 2.986869 -0.476041 -2.057276 H 2.146267 -0.285926 -3.604274 H -0.929890 -2.579176 -1.128400 C -2.465814 -0.526698 -0.567301 O -2.481180 -0.870334 -1.764106 C -3.815021 -0.176552 0.105058 F -3.974503 -0.810535 1.289222 F -3.898299 1.154306 0.375389 F -4.880821 -0.483201 -0.652360 FeI_thiolate_u3_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2471.199970 Fe 0.084051 0.061893 0.458954 N -1.177973 2.020825 0.197620 C -0.177132 3.030690 0.568348 H -0.540846 4.060481 0.358423 H -0.033365 2.968079 1.656888 C 1.157646 2.832400 -0.136194 H 1.017895 2.918815 -1.221910 H 1.847250 3.651982 0.150753 N 1.761699 1.511223 0.138709 C 2.696479 1.185871 -0.960571 H 3.491986 1.961719 -1.000783 H 2.122450 1.265817 -1.897289 C 3.366016 -0.186543 -0.924158 H 3.930003 -0.325223 0.010705 H 4.131999 -0.172892 -1.717255 C 2.463261 -1.388261 -1.205599 H 1.896580 -1.179771 -2.125363 H 3.102019 -2.273665 -1.421275 N 1.503823 -1.714454 -0.142263 C 0.514262 -2.706121 -0.587040 H 1.013730 -3.561447 -1.094333 H 0.037889 -3.104630 0.312686 C -0.546822 -2.154906 -1.536028 H -0.050643 -1.786706 -2.445211 H -1.188068 -2.999529 -1.864407 N -1.364432 -1.053306 -0.994985 C -1.809615 -0.198849 -2.115813 H -2.476722 -0.782326 -2.788872 H -0.911554 0.054075 -2.701198 C -2.522878 1.109631 -1.765013 H -3.409719 0.926469 -1.140716 H -2.924261 1.500123 -2.715240 C -1.663635 2.228712 -1.175516 H -0.790049 2.358378 -1.830239 H -2.238393 3.180389 -1.224120 S -1.105499 -1.176111 2.170259 C 2.446555 1.532761 1.439869 H 3.301411 2.241376 1.441558 H 2.810565 0.532606 1.696539 H 1.738188 1.827748 2.224731 C 2.181056 -2.227133 1.052030 H 2.683394 -3.198133 0.856017 H 1.433065 -2.344277 1.848264 H 2.943211 -1.520760 1.403543 C -2.529402 -1.538441 -0.226899 H -3.133999 -2.225832 -0.862167 H -3.161077 -0.668771 -0.011685 C -2.274641 2.036747 1.165207 H -3.019483 1.274539 0.913659 H -1.885946 1.769550 2.156323 H -2.773771 3.027907 1.207551 C -2.223758 -2.210816 1.109123 H -1.796709 -3.215632 0.946909 H -3.190527 -2.376359 1.616529 FeI_carboxylate-tethered_u3_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2222.299699 Fe -0.176011 -0.000182 0.256073 N 1.944487 -0.500784 -0.655651 C 1.770535 -1.930671 -0.940220 C 0.410942 -2.263646 -1.545080 N -0.709122 -1.953734 -0.640101 C -1.972366 -1.904395 -1.398741 C -3.184160 -1.346959 -0.648143 C -3.188697 0.159327 -0.374900 N -2.279527 0.639120 0.686953 C -2.205030 2.113233 0.679141 C -1.296488 2.651403 -0.421136 N 0.082920 2.137544 -0.327302 C 0.771263 2.357145 -1.614719 C 2.178216 1.774214 -1.757493 C 2.291006 0.251959 -1.866936 C 2.902610 -0.307912 0.430734 C 2.326417 -0.624033 1.831140 O 1.055754 -0.670685 1.914174 C -0.777937 -2.920478 0.462494 C -2.703936 0.165691 2.008605 C 0.799721 2.752951 0.795080 O 3.138525 -0.760527 2.757441 H 2.565338 -2.305789 -1.619643 H 1.890760 -2.480779 0.002462 H 0.265894 -1.681265 -2.465706 H 0.400433 -3.335253 -1.839476 H -2.224325 -2.919180 -1.777347 H -1.790517 -1.268501 -2.279533 H -3.374197 -1.915439 0.274790 H -4.060657 -1.546106 -1.286849 H -2.915139 0.674698 -1.307337 H -4.226127 0.474110 -0.130799 H -3.211145 2.568046 0.570482 H -1.826953 2.433878 1.659673 H -1.692421 2.355961 -1.403125 H -1.315879 3.760762 -0.393859 H 0.826116 3.449262 -1.820055 H 0.130337 1.913389 -2.392669 H 2.843025 2.162022 -0.970500 H 2.586264 2.186221 -2.695578 H 1.617831 -0.080540 -2.671737 H 3.323400 -0.003835 -2.194369 H 3.215894 0.745595 0.462314 H 3.832819 -0.894734 0.286593 H -0.925811 -3.956775 0.095987 H -1.607519 -2.667773 1.133450 H 0.137873 -2.862206 1.061685 H -3.726991 0.511541 2.266390 H -2.001046 0.531831 2.768986 H -2.688549 -0.930276 2.045528 H 0.874263 3.854987 0.688952 H 1.808441 2.335840 0.876053 H 0.286753 2.522734 1.738174 FeI_carboxylate-untethered_u3_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2262.751877 Fe -0.025969 0.009618 0.003628 O -0.218597 -2.082186 0.582884 C -0.611283 -2.990351 -0.218893 O -0.839609 -2.850457 -1.438787 C -0.819037 -4.371558 0.416952 H -1.143830 -5.113982 -0.325717 H 0.116071 -4.711222 0.891200 H -1.574533 -4.299757 1.216738 N -1.982269 0.640609 -0.941328 N -0.544259 0.828989 2.025834 N 2.135580 -0.117220 0.934498 N 0.842859 0.727366 -1.930633 C -2.450938 1.931855 -0.406492 C -2.609500 2.017038 1.113962 C -1.319929 2.079456 1.936794 C 0.763409 1.091986 2.646862 C 1.790436 0.003602 2.356177 C 3.005848 0.982382 0.495809 C 3.198628 1.116893 -1.016579 C 2.003771 1.630109 -1.821723 C -0.273231 1.441697 -2.576643 C -1.618139 0.755376 -2.364163 C -1.273451 -0.202589 2.771757 C 2.753831 -1.420153 0.689470 C 1.168983 -0.501062 -2.669201 C -2.986787 -0.413528 -0.767446 H -1.734494 2.707051 -0.715681 H -3.422857 2.191584 -0.880631 H -3.275384 1.222776 1.483935 H -3.150461 2.956666 1.315698 H -1.570450 2.439780 2.959282 H -0.657010 2.832819 1.481934 H 1.127864 2.056713 2.268427 H 0.666717 1.203544 3.748987 H 1.390537 -0.966716 2.679388 H 2.694461 0.196194 2.975780 H 2.578036 1.924829 0.866955 H 4.008022 0.879022 0.971099 H 4.006727 1.852572 -1.166236 H 3.587484 0.180978 -1.445849 H 2.360386 1.901079 -2.841062 H 1.642019 2.557396 -1.350222 H -0.096701 1.557302 -3.666756 H -0.305605 2.457473 -2.157407 H -1.578517 -0.262444 -2.774315 H -2.395899 1.302495 -2.938149 H -1.478335 0.111609 3.816208 H -2.227575 -0.421462 2.278568 H -0.702379 -1.136904 2.762699 H 3.694158 -1.551626 1.267322 H 2.035622 -2.203526 0.957673 H 2.991324 -1.540780 -0.374937 H 1.403097 -0.289860 -3.734230 H 2.036498 -0.990899 -2.214293 H 0.338420 -1.215300 -2.594332 H -2.582223 -1.353603 -1.162619 H -3.200842 -0.563523 0.297990 H -3.938543 -0.164339 -1.283010 6. (L)(TMC)FeIVOH complexes, triplet FeIVOH_Br_u2_CROSSED.log 54 Sum of electronic and thermal Free Energies= -4683.794292 N -1.678131 1.378583 -0.083465 N 1.238345 1.724651 -0.414524 N 1.674998 -1.376765 -0.089428 N -1.241544 -1.719739 -0.437000 C 1.856335 2.260940 0.831478 C -2.560986 1.397647 1.120211 C -1.025873 2.725131 -0.171604 C -2.538373 1.100044 -1.280809 C -3.206951 -0.271983 -1.261986 C -2.287824 -1.465212 -1.486226 C -1.882582 -2.272201 0.784933 C 2.556516 -1.413319 1.115332 C -0.254500 -2.696184 -1.000986 C 1.018321 -2.721564 -0.192177 C 2.539745 -1.087724 -1.280075 C 3.215521 0.282589 -1.244295 C 2.326184 1.507253 -1.430547 C 0.255475 2.713768 -0.968644 O -0.051698 -0.040584 -1.917695 Br -0.008157 -0.019508 2.214072 Fe 0.000590 0.000333 -0.138769 H 2.433978 3.164278 0.584271 H 2.525300 1.516760 1.271096 H 1.089315 2.509336 1.568187 H -2.937198 0.399116 1.350679 H -3.413896 2.064020 0.918288 H -0.834201 3.061217 0.853445 H -1.729975 3.445229 -0.617585 H -3.318098 1.878864 -1.298961 H -1.928030 1.214641 -2.181174 H -3.916781 -0.281500 -2.103618 H -3.829744 -0.401670 -0.365812 H -2.892232 -2.384416 -1.552372 H -1.765515 -1.342116 -2.438016 H -2.472542 -3.160334 0.511672 H -2.545527 -1.528357 1.234631 H -1.128638 -2.550875 1.525167 H 2.938109 -0.420004 1.359601 H 3.405484 -2.082245 0.904953 H 0.814442 -3.059182 0.830262 H 1.727169 -3.440462 -0.632586 H 3.324209 -1.861486 -1.302219 H 1.940000 -1.219273 -2.186328 H -2.012659 1.770002 1.987353 H 0.057693 2.460045 -2.015106 H 0.704879 3.719325 -0.958853 H 1.872225 1.498314 -2.430994 H 2.956117 2.410924 -1.424024 H 3.926213 0.302606 -2.084835 H 3.838476 0.388207 -0.345919 H -0.055959 -2.408033 -2.037182 H -0.704417 -3.701852 -1.012176 H 2.005154 -1.793627 1.976894 H 0.588634 0.429126 -2.468426 FeIVOH_Cl_u2_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2569.998198 N -1.665180 1.381446 0.124096 N 1.237170 1.713517 -0.209803 N 1.659777 -1.382460 0.126701 N -1.242259 -1.715439 -0.213504 C 1.827942 2.238332 1.053485 C -2.505214 1.398891 1.356606 C -1.019580 2.730097 0.011675 C -2.553009 1.095896 -1.050062 C -3.222594 -0.274911 -1.009666 C -2.307703 -1.469489 -1.243537 C -1.851628 -2.245205 1.033850 C 2.498319 -1.406005 1.360562 C -0.268118 -2.698436 -0.787033 C 1.011595 -2.731412 0.010289 C 2.552377 -1.097465 -1.043003 C 3.227700 0.272592 -1.000626 C 2.340553 1.495603 -1.206454 C 0.265470 2.704543 -0.778633 O -0.055652 -0.049338 -1.718004 Cl -0.005159 -0.005485 2.252161 Fe -0.000609 -0.001964 0.054539 H 2.394765 3.154659 0.829986 H 2.502133 1.497346 1.489847 H 1.046364 2.458101 1.783744 H -2.896618 0.405336 1.581965 H -3.348793 2.087918 1.194697 H -0.835221 3.090769 1.029572 H -1.724039 3.437052 -0.453587 H -3.332403 1.875266 -1.056555 H -1.960578 1.204320 -1.963837 H -3.947939 -0.289048 -1.837836 H -3.828517 -0.398382 -0.101158 H -2.912614 -2.389526 -1.293601 H -1.802073 -1.351478 -2.205412 H -2.427735 -3.152357 0.796180 H -2.522080 -1.501828 1.472357 H -1.080282 -2.483893 1.769976 H 2.896687 -0.415782 1.588798 H 3.336748 -2.101122 1.197936 H 0.820855 -3.089041 1.028226 H 1.720047 -3.438173 -0.449237 H 3.337348 -1.871235 -1.044660 H 1.971736 -1.233715 -1.961634 H -1.917338 1.740625 2.210414 H 0.071655 2.441550 -1.823678 H 0.721796 3.707025 -0.775222 H 1.900781 1.480814 -2.213416 H 2.968894 2.400523 -1.193517 H 3.952346 0.289050 -1.829163 H 3.835748 0.381274 -0.092345 H -0.076721 -2.408656 -1.824252 H -0.725538 -3.700816 -0.795910 H 1.906564 -1.744955 2.212622 H 0.599551 0.399750 -2.269163 FeIVOH_CN_u2_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.648331 N -1.632684 1.385337 0.156874 N 1.242850 1.692444 -0.185359 N 1.626685 -1.389402 0.159372 N -1.247950 -1.695760 -0.182686 C 1.805660 2.198501 1.099965 C -2.428887 1.404973 1.421022 C -0.994631 2.738781 0.019699 C -2.564943 1.107040 -0.988368 C -3.243676 -0.257570 -0.931031 C -2.342202 -1.457642 -1.184231 C -1.819749 -2.201597 1.094024 C 2.422363 -1.411380 1.424210 C -0.297660 -2.694516 -0.768879 C 0.986677 -2.743554 0.018950 C 2.560814 -1.111841 -0.982816 C 3.244515 0.251817 -0.926488 C 2.365850 1.474354 -1.158938 C 0.292965 2.697613 -0.764467 O -0.054033 -0.042879 -1.762398 C 0.005913 0.006835 1.957373 Fe -0.001506 -0.002029 0.002280 H 2.367315 3.124557 0.906229 H 2.481302 1.457874 1.533379 H 1.010200 2.398006 1.820818 H -2.835462 0.418255 1.647054 H -3.262079 2.113680 1.297984 H -0.817429 3.123769 1.029952 H -1.701965 3.429651 -0.463355 H -3.337595 1.892303 -0.962714 H -2.000979 1.216719 -1.920307 H -3.987700 -0.266084 -1.742501 H -3.830265 -0.375104 -0.009133 H -2.950876 -2.376038 -1.209732 H -1.860879 -1.348010 -2.160076 H -2.383841 -3.125367 0.896169 H -2.495602 -1.460196 1.526163 H -1.029525 -2.406983 1.819898 H 2.829514 -0.425429 1.652633 H 3.254836 -2.120721 1.300436 H 0.805961 -3.126982 1.029168 H 1.696030 -3.434022 -0.461912 H 3.338388 -1.892295 -0.953939 H 2.005115 -1.246075 -1.917065 H -1.802844 1.722873 2.256240 H 0.103391 2.432986 -1.809419 H 0.763933 3.693148 -0.758863 H 1.940786 1.445342 -2.170032 H 2.992781 2.380103 -1.134405 H 3.988546 0.260202 -1.737744 H 3.832398 0.358891 -0.004663 H -0.111784 -2.404566 -1.807439 H -0.771134 -3.689335 -0.774621 H 1.795415 -1.729562 2.258590 N 0.003079 0.004419 3.121555 H 0.543575 0.364054 -2.405323 FeIVOH_NC_u2_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2202.643346 N -1.641027 1.386702 0.152618 N 1.236133 1.700804 -0.178616 N 1.635843 -1.388590 0.155447 N -1.241373 -1.703915 -0.180864 C 1.784153 2.204334 1.112421 C -2.430736 1.397534 1.418073 C -1.006990 2.740752 0.012897 C -2.567617 1.099253 -0.991815 C -3.241035 -0.267724 -0.927188 C -2.335623 -1.464962 -1.180804 C -1.806138 -2.211456 1.096556 C 2.421896 -1.402615 1.423702 C -0.287386 -2.695653 -0.772517 C 1.000126 -2.743469 0.010344 C 2.568593 -1.100867 -0.982767 C 3.246445 0.265742 -0.915956 C 2.365156 1.487671 -1.145493 C 0.284261 2.700164 -0.765101 O -0.053787 -0.044898 -1.717846 N -0.001766 -0.000754 1.920539 Fe -0.000781 -0.002370 0.037958 H 2.336174 3.137899 0.927430 H 2.465088 1.468354 1.545336 H 0.981239 2.388363 1.828405 H -2.806415 0.402325 1.659595 H -3.284808 2.080457 1.290939 H -0.835392 3.131251 1.021832 H -1.713185 3.427733 -0.477575 H -3.343425 1.881813 -0.975097 H -2.001971 1.205412 -1.923442 H -3.988369 -0.282411 -1.735434 H -3.822785 -0.384655 -0.002196 H -2.942140 -2.384824 -1.208445 H -1.855823 -1.353755 -2.157336 H -2.370681 -3.134989 0.898831 H -2.479550 -1.470808 1.533710 H -1.011418 -2.416867 1.816842 H 2.800454 -0.408978 1.667226 H 3.273582 -2.088771 1.298587 H 0.824380 -3.133052 1.018936 H 1.709262 -3.429627 -0.477226 H 3.350019 -1.877740 -0.960411 H 2.015736 -1.233460 -1.919452 H -1.811267 1.745843 2.245605 H 0.099360 2.432571 -1.810616 H 0.752316 3.697110 -0.762002 H 1.947936 1.466843 -2.161369 H 2.990544 2.394362 -1.114958 H 3.994571 0.282318 -1.723205 H 3.828690 0.369995 0.009670 H -0.106243 -2.402510 -1.810938 H -0.757123 -3.692266 -0.780084 H 1.798530 -1.748390 2.249165 C -0.010764 -0.006298 3.101242 H 0.592622 0.377098 -2.301888 FeIVOH_NCS_u2_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2600.783708 N -1.627342 -0.246314 -1.389699 N 1.247230 -0.519733 -1.692087 N 1.633837 -0.177107 1.391296 N -1.230694 -0.553291 1.697996 C 1.764582 0.779024 -2.203917 C -2.425610 1.012093 -1.407203 C -0.995264 -0.389454 -2.743286 C -2.543932 -1.396067 -1.099412 C -3.221003 -1.328508 0.265674 C -2.314289 -1.565759 1.465147 C -1.811796 0.714822 2.206824 C 2.386248 1.109590 1.403668 C -0.275581 -1.133359 2.694602 C 1.004050 -0.337173 2.746243 C 2.592733 -1.292294 1.107601 C 3.273819 -1.206263 -0.256186 C 2.399532 -1.458277 -1.478194 C 0.315600 -1.133931 -2.692686 O -0.016767 -2.075473 0.064812 N -0.029792 1.521289 -0.001284 Fe 0.005975 -0.304113 0.003379 H 2.324588 0.606681 -3.135376 H 2.431894 1.235464 -1.469218 H 0.944314 1.473230 -2.398382 H -2.794856 1.262559 -0.411516 H -3.285292 0.878748 -2.082084 H -0.847741 0.617068 -3.150026 H -1.688883 -0.906505 -3.423674 H -3.317451 -1.396063 -1.884778 H -1.966067 -2.321569 -1.193094 H -3.962300 -2.142390 0.284753 H -3.810248 -0.407019 0.375167 H -2.921220 -1.598122 2.384736 H -1.823076 -2.536556 1.355623 H -2.381664 0.513153 3.126519 H -2.484145 1.149559 1.463294 H -1.025849 1.442464 2.423306 H 2.753583 1.365733 0.408704 H 3.245237 1.012246 2.085487 H 0.816689 0.666524 3.143577 H 1.718374 -0.820262 3.430287 H 3.369752 -1.258710 1.888794 H 2.055631 -2.239700 1.227550 H -1.817858 1.842199 -1.772636 H 0.152916 -2.181479 -2.418622 H 0.787133 -1.128860 -3.688233 H 2.007356 -2.483806 -1.449310 H 3.023744 -1.418192 -2.385488 H 4.043530 -1.993109 -0.272040 H 3.831248 -0.265065 -0.358951 H -0.079467 -2.168196 2.399642 H -0.748118 -1.147263 3.690029 H 1.746814 1.920440 1.757511 C -0.055517 2.717469 -0.006142 S -0.089905 4.302230 -0.011585 H 0.604597 -2.623568 -0.432511 FeIVOH_OH_u2_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2185.674008 N 1.618962 -1.392581 0.223441 N -1.239890 -1.690346 -0.098847 N -1.626510 1.384153 0.224733 N 1.232945 1.691417 -0.109811 C -1.756363 -2.180997 1.202238 C 2.363339 -1.421011 1.509552 C 0.992793 -2.749454 0.049576 C 2.573149 -1.098631 -0.893871 C 3.254043 0.264424 -0.807401 C 2.374309 1.481924 -1.060129 C 1.755362 2.184390 1.192858 C -2.344804 1.386828 1.527829 C 0.293679 2.695717 -0.701761 C -1.004420 2.741384 0.066006 C -2.593409 1.100108 -0.881507 C -3.263131 -0.268151 -0.799834 C -2.362187 -1.465804 -1.067079 C -0.306280 -2.685514 -0.712738 O -0.043703 -0.081046 -1.676209 O -0.055772 0.050114 1.876982 H 0.720017 -0.175924 2.408312 Fe -0.004477 0.001733 0.110348 H -2.267772 -3.144737 1.054725 H -2.465089 -1.462582 1.619891 H -0.941105 -2.297193 1.920228 H 2.785662 -0.442916 1.752994 H 3.191265 -2.143810 1.438964 H 0.831382 -3.171613 1.047777 H 1.699403 -3.417226 -0.465934 H 3.349047 -1.881237 -0.873696 H 2.020346 -1.200499 -1.834041 H 4.021711 0.279539 -1.596485 H 3.816572 0.369148 0.130941 H 2.994079 2.392833 -1.032210 H 1.967253 1.430323 -2.077284 H 2.242651 3.160513 1.047577 H 2.497391 1.485054 1.587374 H 0.946812 2.276354 1.921422 H -2.788925 0.412436 1.734495 H -3.144051 2.143716 1.487122 H -0.837606 3.151037 1.068403 H -1.711630 3.416531 -0.438825 H -3.370852 1.880901 -0.840839 H -2.058268 1.205763 -1.831581 H 1.704313 -1.751095 2.320228 H -0.134768 -2.379369 -1.748487 H -0.783005 -3.679116 -0.723367 H -1.906547 -1.356269 -2.055434 H -2.968858 -2.386593 -1.073701 H -4.029197 -0.285754 -1.590598 H -3.823784 -0.382273 0.138674 H 0.113268 2.431245 -1.749108 H 0.765688 3.691530 -0.701369 H -1.646806 1.619326 2.334128 H 0.368575 0.554581 -2.274571 FeIVOH_NH2_u2_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2165.794268 N -1.569546 1.443493 0.219955 N 1.306744 1.625377 -0.095676 N 1.572289 -1.464455 0.249798 N -1.314604 -1.651918 -0.064578 C 1.897607 2.127870 1.171583 C -2.360733 1.518573 1.480562 C -0.885366 2.771632 0.072635 C -2.520985 1.196044 -0.911520 C -3.251479 -0.141684 -0.835762 C -2.399474 -1.382126 -1.066950 C -1.907250 -2.150144 1.199734 C 2.364238 -1.530416 1.507984 C -0.410443 -2.685716 -0.659113 C 0.879331 -2.788749 0.113852 C 2.512388 -1.231884 -0.892831 C 3.249732 0.103078 -0.833013 C 2.406444 1.346342 -1.081431 C 0.415159 2.672114 -0.684087 O -0.003136 -0.122213 -1.646909 Fe -0.003114 -0.008962 0.156269 H 2.478892 3.042137 0.976123 H 2.569977 1.377527 1.597064 H 1.113842 2.344993 1.902302 H -2.822894 0.557774 1.720201 H -3.161220 2.265169 1.362144 H -0.702794 3.164023 1.079136 H -1.558228 3.485082 -0.427328 H -3.263047 2.011552 -0.900389 H -1.966756 1.272885 -1.852561 H -3.997874 -0.133219 -1.645503 H -3.842274 -0.219533 0.088315 H -3.049675 -2.272499 -1.088896 H -1.910953 -1.298269 -2.041587 H -2.476793 -3.073194 1.009406 H -2.592387 -1.405435 1.616316 H -1.126372 -2.352805 1.938256 H 2.838073 -0.571979 1.735600 H 3.157273 -2.286751 1.399340 H 0.690484 -3.169688 1.124027 H 1.553055 -3.509693 -0.374758 H 3.251890 -2.049859 -0.882004 H 1.933347 -1.304992 -1.818941 H -1.718821 1.828222 2.310039 H 0.236478 2.430231 -1.738198 H 0.926362 3.648553 -0.677905 H 1.951368 1.268807 -2.073852 H 3.059901 2.234091 -1.099736 H 3.997809 0.083571 -1.640964 H 3.838795 0.195692 0.090703 H -0.215455 -2.393933 -1.694556 H -0.920456 -3.662899 -0.669347 H 1.721380 -1.822696 2.343414 N -0.003600 -0.002988 1.989325 H 0.824274 0.017647 2.582740 H -0.832109 -0.011879 2.582067 H 0.041322 0.663142 -2.205645 FeIVOH_N3_u2_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2273.972484 N 1.622549 -1.347575 -0.236382 N -1.247304 -1.558951 -0.629610 N -1.613792 1.429088 0.223256 N 1.268208 1.753688 -0.016737 C -1.812734 -2.283752 0.539357 C 2.388083 -1.585975 1.019305 C 0.983361 -2.647017 -0.629589 C 2.571611 -0.876683 -1.296711 C 3.262543 0.444982 -0.977263 C 2.376173 1.681791 -1.025856 C 1.816984 2.034640 1.333896 C -2.386943 1.228362 1.480331 C 0.336341 2.843558 -0.446375 C -0.963524 2.780072 0.315116 C -2.550113 1.356983 -0.940899 C -3.240177 0.005288 -1.113231 C -2.366887 -1.164640 -1.550126 C -0.307123 -2.448946 -1.386125 O 0.086713 0.402534 -1.819342 N -0.020406 -0.216497 1.721427 Fe 0.007379 0.053521 -0.079828 H -2.418461 -3.132706 0.188167 H -2.447440 -1.618202 1.129562 H -1.016726 -2.667643 1.181819 H 2.734536 -0.648971 1.458015 H 3.261669 -2.216777 0.793380 H 0.808308 -3.224315 0.285291 H 1.683778 -3.235193 -1.241788 H 3.335239 -1.662950 -1.414673 H 2.015363 -0.798720 -2.236483 H 4.025549 0.592152 -1.757297 H 3.828515 0.384276 -0.036824 H 2.994494 2.583456 -0.884657 H 1.910554 1.747999 -2.013155 H 2.361567 2.991149 1.316523 H 2.507868 1.242461 1.632952 H 1.014846 2.082760 2.074609 H -2.811707 0.224210 1.529142 H -3.208511 1.960850 1.515115 H -0.798246 2.995777 1.376611 H -1.655654 3.549303 -0.060385 H -3.324240 2.126832 -0.787215 H -1.994136 1.641034 -1.842092 H 1.771489 -2.111633 1.751854 H -0.112863 -1.993438 -2.362328 H -0.786918 -3.423722 -1.567616 H -1.940507 -0.965376 -2.542693 H -2.999777 -2.055742 -1.690415 H -3.987297 0.134399 -1.911334 H -3.824589 -0.254189 -0.219742 H 0.164276 2.725184 -1.520164 H 0.817056 3.822023 -0.284878 H -1.737659 1.376302 2.345920 N -0.062114 -0.831813 2.747603 N -0.102858 -1.386557 3.749952 H -0.611501 0.115938 -2.422491 FeIVOH_OOCCF3_u2_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2635.705433 N 0.081758 1.589926 1.444258 N 0.874667 -1.203554 1.750907 N 1.145462 -1.477315 -1.343106 N 1.018734 1.434525 -1.542646 C -0.361593 -1.992279 2.004785 C -1.287430 2.130248 1.229234 C 0.087036 0.908094 2.781570 C 1.072237 2.712524 1.401396 C 1.146665 3.436987 0.060982 C 1.768869 2.650997 -1.085640 C -0.219962 1.830272 -2.257907 C 0.064732 -2.482837 -1.558037 C 1.914869 0.635826 -2.439464 C 1.371509 -0.757080 -2.642705 C 2.382180 -2.193024 -0.891159 C 2.219721 -2.956753 0.421223 C 2.056852 -2.126609 1.689903 C 1.093393 -0.211849 2.854316 O 2.386528 0.424898 0.321554 O -1.128331 -0.240362 -0.177924 Fe 0.689552 0.066700 0.048466 H -0.289190 -2.464674 2.995946 H -0.467073 -2.777392 1.252380 H -1.244513 -1.354502 1.959845 H -1.417510 2.498867 0.210730 H -1.454133 2.963422 1.929300 H -0.922956 0.525086 2.963473 H 0.295227 1.646998 3.570292 H 0.772432 3.431670 2.181052 H 2.053883 2.311287 1.674601 H 1.801468 4.308107 0.216796 H 0.172187 3.862405 -0.217724 H 1.867624 3.305238 -1.967192 H 2.772864 2.324904 -0.800674 H 0.044764 2.494274 -3.094616 H -0.892743 2.370394 -1.587170 H -0.743773 0.953254 -2.641131 H -0.322145 -2.860291 -0.610681 H 0.474751 -3.325173 -2.135332 H 0.409596 -0.723061 -3.165540 H 2.061629 -1.341653 -3.270187 H 2.638461 -2.914590 -1.683643 H 3.204011 -1.470038 -0.842994 H -2.026294 1.354298 1.424317 H 2.114669 0.176953 2.780743 H 1.013266 -0.723432 3.826229 H 2.966073 -1.535696 1.871772 H 1.984876 -2.802555 2.557183 H 3.144209 -3.537314 0.562266 H 1.423688 -3.709216 0.339655 H 2.908048 0.610249 -1.981072 H 2.003939 1.147193 -3.411120 H -0.752963 -2.031612 -2.118923 C -2.198949 -0.390383 -0.899502 O -2.283770 -0.501297 -2.100156 C -3.514033 -0.366638 -0.064982 F -3.320518 -0.718724 1.215823 F -4.002964 0.884035 -0.073402 F -4.418941 -1.181460 -0.594146 H 2.942753 -0.138221 0.879056 FeIVOH_thiolate_u2_CROSSED.log 56 Sum of electronic and thermal Free Energies= -2546.658469 H -0.495882 0.382022 -2.473627 Fe 0.039492 0.083500 -0.042173 O 0.219488 0.341540 -1.825767 N -1.746362 1.473453 0.157212 C -1.118548 2.832824 0.218054 H -1.786264 3.570662 -0.255233 H -1.043465 3.108784 1.276150 C 0.241335 2.898036 -0.440417 H 0.155082 2.723787 -1.517269 H 0.671407 3.902218 -0.293047 N 1.194745 1.868534 0.093019 C 2.370653 1.828484 -0.843638 H 2.937842 2.759505 -0.677712 H 1.958327 1.859576 -1.855887 C 3.322070 0.640358 -0.741573 H 3.833464 0.613100 0.230877 H 4.120386 0.848955 -1.471062 C 2.753776 -0.730085 -1.114858 H 2.212217 -0.672511 -2.064480 H 3.588404 -1.441719 -1.235370 N 1.829619 -1.308475 -0.092973 C 1.238564 -2.616745 -0.525245 H 1.946675 -3.136754 -1.189799 H 1.132178 -3.244944 0.363567 C -0.086860 -2.486683 -1.253458 H 0.081930 -2.030743 -2.232911 H -0.513067 -3.489802 -1.413726 N -1.099843 -1.624503 -0.550093 C -2.186964 -1.305572 -1.542294 H -2.784009 -2.223410 -1.670658 H -1.700975 -1.126797 -2.507742 C -3.136855 -0.149686 -1.221307 H -3.772109 -0.389057 -0.357644 H -3.833348 -0.109729 -2.073173 C -2.555796 1.260303 -1.077866 H -1.943267 1.536228 -1.944294 H -3.394724 1.976816 -1.052059 S -0.208489 -0.455462 2.113981 C 1.627945 2.188681 1.474713 H 2.137275 3.165003 1.491971 H 2.317243 1.419655 1.836594 H 0.766367 2.223985 2.150084 C 2.577028 -1.518487 1.173257 H 3.472515 -2.126787 0.965177 H 1.957850 -2.036493 1.908059 H 2.887522 -0.566003 1.608355 C -1.713723 -2.267305 0.660351 H -1.942624 -3.320596 0.429066 H -2.668516 -1.762179 0.839904 C -2.625171 1.329027 1.345820 H -3.035074 0.319230 1.416648 H -2.061219 1.528709 2.260241 H -3.455344 2.049962 1.262819 C -0.861893 -2.160185 1.913326 H -0.031794 -2.877264 1.928899 H -1.482356 -2.370171 2.796868 FeIVOH_carboxylate-tethered_u2_CROSSED.log 55 Sum of electronic and thermal Free Energies= -2297.750605 Fe -0.090386 0.063133 -0.136780 O -0.383343 0.303833 -1.859897 N 1.547674 -1.222396 -0.390768 C 0.966597 -2.579675 -0.705134 C -0.421700 -2.479905 -1.287964 N -1.296332 -1.639286 -0.412885 C -2.544228 -1.305500 -1.173331 C -3.426186 -0.228819 -0.557673 C -2.811556 1.164470 -0.485856 N -1.676359 1.311419 0.484142 C -1.137373 2.716506 0.443780 C 0.029002 2.846698 -0.503170 N 1.069965 1.817557 -0.188253 C 2.096572 1.817680 -1.279168 C 3.053172 0.631445 -1.303444 C 2.443727 -0.754578 -1.495349 C 2.260859 -1.297200 0.910717 C 1.295821 -0.981770 2.041659 O 0.239128 -0.284672 1.618847 C -1.628585 -2.356487 0.844791 C -2.154040 1.061699 1.872458 C 1.721491 2.125111 1.114958 O 1.470251 -1.277590 3.192911 H 1.634330 -3.108546 -1.399716 H 0.952667 -3.162312 0.222429 H -0.400442 -2.015520 -2.278588 H -0.857006 -3.486782 -1.391588 H -3.117596 -2.241159 -1.275930 H -2.231907 -0.991935 -2.174070 H -3.831007 -0.540504 0.415503 H -4.304868 -0.142776 -1.215442 H -2.440923 1.468427 -1.471635 H -3.588961 1.881821 -0.177195 H -1.938824 3.409309 0.148955 H -0.840092 2.991087 1.461653 H -0.293360 2.702122 -1.539023 H 0.470125 3.853362 -0.427468 H 2.678867 2.747856 -1.179141 H 1.571323 1.907197 -2.238845 H 3.720401 0.652689 -0.430175 H 3.721045 0.793826 -2.163286 H 1.861112 -0.808115 -2.423910 H 3.261105 -1.488729 -1.582717 H 3.066116 -0.555510 0.954884 H 2.731818 -2.278615 1.055975 H -2.226365 -3.248910 0.605914 H -2.202391 -1.712283 1.513383 H -0.724207 -2.665508 1.374031 H -2.937988 1.796689 2.112878 H -1.322942 1.157978 2.574841 H -2.571249 0.058607 1.969880 H 2.118188 3.150988 1.088041 H 2.553165 1.440236 1.294057 H 1.011584 2.025946 1.938763 H 0.243970 0.685927 -2.490363 FeIVOH_carboxylate-untethered_u2_CROSSED.log 60 Sum of electronic and thermal Free Energies= -2338.193136 Fe 0.027994 0.081752 -0.223554 O -0.138166 -0.269670 1.548439 C -0.255357 -1.019309 2.645127 O -0.142945 -2.228329 2.638278 C -0.579001 -0.222195 3.884195 O 0.114626 0.597927 -1.912434 H -0.530826 -0.874215 4.764389 H 0.109120 0.626470 4.003707 H -1.597098 0.186771 3.789260 N -1.535671 -1.301963 -0.646220 N -1.274317 1.769672 -0.162681 N 1.586886 1.438974 0.334468 N 1.371228 -1.447191 -0.817899 C -2.363511 -0.771192 -1.777207 C -3.115333 0.516087 -1.449737 C -2.261873 1.768491 -1.291517 C -0.314164 2.895919 -0.387507 C 0.896487 2.762438 0.501366 C 2.610736 1.499834 -0.755452 C 3.347316 0.187397 -1.012126 C 2.537717 -0.951403 -1.621114 C 0.502867 -2.301943 -1.691264 C -0.826376 -2.567071 -1.029355 C -1.967879 1.926438 1.138013 C 2.253650 1.123761 1.625747 C 1.879452 -2.243887 0.332094 C -2.435046 -1.621757 0.497868 H -1.710637 -0.624913 -2.643386 H -3.093955 -1.556639 -2.031666 H -3.791608 0.374493 -0.594935 H -3.779463 0.713138 -2.305540 H -2.918037 2.641471 -1.139919 H -1.694865 1.935217 -2.211562 H -0.027713 2.882227 -1.442920 H -0.821481 3.853208 -0.186812 H 0.613044 2.855586 1.555651 H 1.607452 3.575683 0.289774 H 2.115568 1.860478 -1.663939 H 3.350899 2.262615 -0.462923 H 4.142590 0.412852 -1.738985 H 3.877280 -0.148227 -0.110282 H 3.199937 -1.815469 -1.790976 H 2.185631 -0.669086 -2.623455 H 1.015415 -3.254948 -1.897442 H 0.365841 -1.796729 -2.653635 H -0.683140 -3.151698 -0.113996 H -1.467029 -3.161926 -1.698144 H -2.492556 2.893821 1.157278 H -2.704242 1.130495 1.272919 H -1.252376 1.879436 1.960850 H 3.054427 1.858706 1.802262 H 1.528055 1.182407 2.437304 H 2.688386 0.123096 1.619043 H 2.460053 -3.096476 -0.051708 H 2.534583 -1.628912 0.953290 H 1.055994 -2.594842 0.956122 H -1.894061 -2.206550 1.241671 H -2.817278 -0.714636 0.967335 H -3.284944 -2.213722 0.125429 H 0.766074 0.229763 -2.524400 7. (L)(TMC)FeII complexes, quintet FeII_Br_u4_CROSSED.log 52 Sum of electronic and thermal Free Energies= -4608.309763 N 2.070414 -0.934941 -0.192948 N -0.679124 -1.975086 -0.666042 N -2.071431 0.917549 -0.231453 N 0.681047 1.946139 -0.745469 C -1.305921 -2.667164 0.479818 C 3.021471 -0.689210 0.908545 C 1.743677 -2.380531 -0.212200 C 2.663749 -0.514171 -1.488210 C 2.873356 0.989704 -1.663907 C 1.608912 1.811188 -1.900371 C 1.311020 2.689954 0.364785 C -3.025161 0.718339 0.877157 C -0.545386 2.651801 -1.197179 C -1.743005 2.361235 -0.307130 C -2.663442 0.445406 -1.509326 C -2.874729 -1.064051 -1.621186 C -1.610347 -1.894359 -1.822976 C 0.544723 -2.703880 -1.088922 Br 0.000119 0.067454 2.576285 Fe -0.000021 -0.003349 0.118155 H -1.657075 -3.673819 0.189353 H -2.152999 -2.087459 0.860183 H -0.584874 -2.755449 1.300964 H 3.267702 0.375791 0.979459 H 3.958516 -1.255337 0.752660 H 1.542418 -2.681844 0.825399 H 2.612796 -2.974190 -0.553970 H 3.631755 -1.035532 -1.619836 H 2.005331 -0.862801 -2.296149 H 3.489887 1.113805 -2.568417 H 3.479501 1.410869 -0.848474 H 1.893857 2.823753 -2.244933 H 1.035278 1.342977 -2.715222 H 1.663101 3.681447 0.026720 H 2.158108 2.127350 0.770162 H 0.591917 2.817503 1.182401 H -3.274655 -0.342249 0.990649 H -3.960352 1.280288 0.696804 H -1.539480 2.701593 0.717896 H -2.612689 2.941601 -0.669797 H -3.630633 0.962026 -1.663511 H -2.003460 0.758879 -2.330245 H 2.564238 -0.989060 1.858182 H 0.754691 -2.431962 -2.131387 H 0.368375 -3.794397 -1.080290 H -1.039306 -1.464388 -2.660309 H -1.895383 -2.922179 -2.118593 H -3.491959 -1.226752 -2.519043 H -3.480060 -1.449645 -0.787788 H -0.755329 2.336398 -2.227346 H -0.373689 3.742547 -1.234336 H -2.568990 1.055235 1.814782 FeII_Cl_u4_CROSSED.log 52 Sum of electronic and thermal Free Energies= -2494.507178 N 2.062603 -0.942621 0.047283 N -0.695268 -1.952993 -0.448531 N -2.062541 0.942846 0.047544 N 0.695211 1.953166 -0.447847 C -1.299401 -2.658675 0.700195 C 2.978496 -0.731129 1.184642 C 1.728713 -2.384752 -0.023185 C 2.689878 -0.488457 -1.218948 C 2.904185 1.019618 -1.348582 C 1.646510 1.851669 -1.585841 C 1.299148 2.658252 0.701365 C -2.978377 0.730906 1.184861 C -0.523197 2.668769 -0.904562 C -1.728712 2.385002 -0.022502 C -2.689809 0.489085 -1.218821 C -2.904088 -1.018955 -1.348995 C -1.646377 -1.850877 -1.586602 C 0.523240 -2.668308 -0.905391 Cl -0.000170 -0.001221 2.658647 Fe 0.000045 0.000042 0.357222 H -1.629525 -3.673586 0.413469 H -2.157437 -2.097483 1.083523 H -0.573967 -2.725552 1.519402 H 3.250552 0.326461 1.272014 H 3.905916 -1.320359 1.059657 H 1.531927 -2.725577 1.002758 H 2.592884 -2.969783 -0.391396 H 3.661587 -1.005891 -1.339574 H 2.051610 -0.815369 -2.052251 H 3.539138 1.168438 -2.236483 H 3.494665 1.415658 -0.509395 H 1.941198 2.873421 -1.893436 H 1.088194 1.410193 -2.425871 H 1.629272 3.673337 0.415267 H 2.157155 2.096882 1.084493 H 0.573593 2.724648 1.520514 H -3.250350 -0.326732 1.271868 H -3.905841 1.320121 1.060122 H -1.531986 2.725599 1.003529 H -2.592867 2.970120 -0.390616 H -3.661534 1.006534 -1.339257 H -2.051554 0.816301 -2.052015 H 2.474038 -1.022380 2.112763 H 0.729839 -2.352772 -1.936493 H 0.343240 -3.758046 -0.941437 H -1.087967 -1.408909 -2.426309 H -1.941040 -2.872454 -1.894798 H -3.539060 -1.167440 -2.236937 H -3.494527 -1.415324 -0.509932 H -0.729741 2.353602 -1.935789 H -0.343066 3.758495 -0.940204 H -2.473904 1.021853 2.113068 FeII_CN_u4_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2127.152805 N 2.060418 -0.960387 0.093842 N -0.727996 -1.933273 -0.407091 N -2.060230 0.960985 0.094872 N 0.727811 1.933805 -0.404986 C -1.346320 -2.647700 0.730440 C 2.950363 -0.759225 1.252624 C 1.694266 -2.395984 0.023290 C 2.726261 -0.525613 -1.158848 C 2.935171 0.982219 -1.302183 C 1.674049 1.806784 -1.549517 C 1.345764 2.645934 0.734245 C -2.949801 0.758298 1.253671 C -0.489749 2.655263 -0.865937 C -1.694347 2.396695 0.025726 C -2.726351 0.527540 -1.158153 C -2.935031 -0.980137 -1.303379 C -1.673789 -1.804190 -1.551795 C 0.489860 -2.653709 -0.868859 C -0.000383 -0.003281 2.398029 Fe 0.000035 0.000107 0.323699 H -1.725861 -3.635697 0.415525 H -2.172166 -2.061570 1.146019 H -0.610346 -2.781270 1.531865 H 3.248194 0.292164 1.334040 H 3.866115 -1.371892 1.160781 H 1.483670 -2.732345 1.047926 H 2.547926 -2.999359 -0.338230 H 3.703992 -1.038390 -1.242380 H 2.114911 -0.867597 -2.006057 H 3.570560 1.125845 -2.190448 H 3.522423 1.389018 -0.465697 H 1.962825 2.823271 -1.875941 H 1.108844 1.348344 -2.375606 H 1.725033 3.634748 0.421588 H 2.171762 2.059149 1.148576 H 0.609650 2.777490 1.535880 H -3.247058 -0.293323 1.334132 H -3.865868 1.370615 1.162651 H -1.484083 2.732239 1.050693 H -2.547978 3.000288 -0.335488 H -3.704199 1.040243 -1.240776 H -2.115308 0.870719 -2.005102 H 2.419325 -1.027901 2.173364 H 0.702886 -2.322351 -1.893302 H 0.295331 -3.739477 -0.921388 H -1.108292 -1.344168 -2.376814 H -1.962358 -2.820080 -1.880264 H -3.570447 -1.122670 -2.191800 H -3.522193 -1.388100 -0.467396 H -0.702722 2.325266 -1.890833 H -0.294833 3.741029 -0.917003 H -2.418673 1.026303 2.174552 N -0.000252 -0.005518 3.566878 FeII_NC_u4_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2127.151544 N 2.042143 -0.963743 0.078211 N -0.740530 -1.928091 -0.468977 N -2.026526 1.009911 0.117321 N 0.738476 1.951744 -0.344375 C -1.345509 -2.696222 0.638096 C 2.920093 -0.815674 1.254515 C 1.680947 -2.396571 -0.063562 C 2.722974 -0.477074 -1.148686 C 2.966717 1.030888 -1.214570 C 1.731479 1.895462 -1.452768 C 1.309259 2.584753 0.863987 C -2.897484 0.778143 1.285433 C -0.454760 2.707500 -0.810717 C -1.675998 2.448718 0.056823 C -2.705047 0.590789 -1.135729 C -2.938481 -0.911667 -1.300704 C -1.698443 -1.754163 -1.593432 C 0.477112 -2.616841 -0.967421 N -0.051140 -0.206008 2.349617 Fe -0.001037 0.003311 0.341090 H -1.694610 -3.684800 0.289163 H -2.192423 -2.149025 1.065088 H -0.614310 -2.832769 1.443014 H 3.213462 0.231043 1.390890 H 3.838495 -1.420926 1.142361 H 1.470482 -2.783482 0.942977 H 2.538443 -2.977165 -0.452019 H 3.690063 -1.006025 -1.251619 H 2.109592 -0.764511 -2.014726 H 3.627803 1.202927 -2.078785 H 3.541397 1.383204 -0.345417 H 2.049999 2.927763 -1.690497 H 1.196562 1.510286 -2.334322 H 1.652488 3.611955 0.647660 H 2.153887 1.998068 1.237998 H 0.557988 2.614999 1.662121 H -3.150426 -0.284234 1.373552 H -3.836080 1.355955 1.200421 H -1.488589 2.789360 1.084139 H -2.525809 3.046330 -0.322395 H -3.676675 1.117145 -1.205014 H -2.095537 0.937994 -1.982505 H 2.379448 -1.131921 2.153736 H 0.689069 -2.232144 -1.973781 H 0.294157 -3.701189 -1.076699 H -1.139722 -1.281854 -2.416270 H -2.013899 -2.754034 -1.947884 H -3.598212 -1.026445 -2.175423 H -3.513385 -1.323564 -0.458194 H -0.655434 2.401315 -1.845878 H -0.239090 3.790589 -0.834957 H -2.367291 1.069665 2.199028 C -0.078165 -0.329254 3.519289 FeII_NCS_u4_CROSSED_cd.log 54 Sum of electronic and thermal Free Energies= -2525.282074 N -0.425781 2.045430 -0.947800 N -0.741348 -0.732462 -1.962260 N -0.210402 -2.077622 0.942535 N -0.923963 0.629400 1.930536 C 0.469706 -1.217657 -2.656303 C 0.697179 2.974257 -0.720792 C -0.494160 1.715712 -2.391379 C -1.705503 2.649590 -0.495593 C -1.862140 2.828802 1.013994 C -2.086916 1.549531 1.817515 C 0.187504 1.259451 2.672882 C 1.032814 -2.853025 0.771568 C -1.358623 -0.617012 2.610549 C -0.390084 -1.767050 2.380759 C -1.377692 -2.841433 0.432901 C -1.439822 -3.033170 -1.081787 C -1.786040 -1.789083 -1.896467 C -1.297546 0.452763 -2.663902 N 1.928379 0.122973 0.036646 Fe -0.052812 -0.001336 0.000256 H 0.229430 -1.562733 -3.678127 H 0.924608 -2.042946 -2.099240 H 1.216823 -0.417281 -2.711593 H 0.787626 3.220167 0.343190 H 0.555561 3.914430 -1.285358 H 0.535953 1.589895 -2.751606 H -0.927795 2.554879 -2.966950 H -1.829552 3.630636 -0.993788 H -2.525149 2.008571 -0.850824 H -2.764432 3.443485 1.161171 H -1.041060 3.428021 1.434609 H -2.425929 1.817015 2.836548 H -2.900770 0.976282 1.347046 H -0.134713 1.567424 3.683942 H 0.556384 2.137593 2.133475 H 1.026810 0.559630 2.759287 H 1.206163 -3.078361 -0.286659 H 0.985357 -3.806952 1.328718 H 0.596995 -1.515382 2.791850 H -0.742712 -2.657101 2.934733 H -1.394713 -3.832718 0.925997 H -2.289832 -2.315351 0.749232 H 1.633698 2.499129 -1.035206 H -2.333354 0.583967 -2.322995 H -1.342915 0.272961 -3.753434 H -2.682872 -1.321017 -1.461864 H -2.046452 -2.092565 -2.928497 H -2.250325 -3.755349 -1.269414 H -0.531666 -3.523504 -1.462503 H -2.352605 -0.877690 2.222420 H -1.477536 -0.446123 3.696029 H 1.883841 -2.263548 1.131880 C 3.114242 0.187941 0.054699 S 4.726407 0.276721 0.080114 FeII_OH_u4_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2110.149209 N -2.039368 1.008621 0.170153 N 0.747492 1.938855 -0.308850 N 2.045973 -0.981459 0.169677 N -0.735040 -1.929479 -0.367256 C 1.297021 2.639767 0.867189 C -2.858884 0.819327 1.378257 C -1.675116 2.437222 0.047805 C -2.754432 0.548807 -1.042597 C -2.968271 -0.960850 -1.160946 C -1.724904 -1.795974 -1.464496 C -1.291752 -2.664920 0.783131 C 2.840949 -0.816151 1.399242 C 0.475215 -2.610163 -0.883950 C 1.685416 -2.408480 0.016290 C 2.788566 -0.505301 -1.018841 C 2.996930 1.006041 -1.106739 C 1.748615 1.835088 -1.401025 C -0.447957 2.648520 -0.825845 O -0.023948 -0.137786 2.378220 H -0.782576 -0.561085 2.800133 Fe -0.001592 0.000174 0.492439 H 1.615678 3.667106 0.610291 H 2.155524 2.091803 1.268875 H 0.543160 2.681587 1.662459 H -3.148371 -0.232493 1.486964 H -3.780478 1.430427 1.342312 H -1.485254 2.821895 1.059139 H -2.518149 3.028106 -0.358470 H -3.737907 1.057236 -1.093622 H -2.181482 0.883312 -1.919860 H -3.652167 -1.110843 -2.011758 H -3.512454 -1.355990 -0.290232 H -2.040570 -2.807394 -1.788032 H -1.195292 -1.337747 -2.314359 H -1.568887 -3.698683 0.504815 H -2.181483 -2.153598 1.165886 H -0.560200 -2.685082 1.599415 H 3.157779 0.227000 1.513818 H 3.745884 -1.452731 1.381780 H 1.478335 -2.809524 1.017582 H 2.538062 -2.989891 -0.383647 H 3.774777 -1.009890 -1.053686 H 2.237841 -0.828064 -1.914697 H -2.262538 1.094797 2.256267 H -0.642675 2.271324 -1.839176 H -0.246516 3.731713 -0.923825 H 1.228894 1.390829 -2.264269 H 2.056258 2.856572 -1.698947 H 3.684925 1.178153 -1.950019 H 3.531533 1.387703 -0.224198 H 0.682539 -2.201534 -1.882676 H 0.289732 -3.692857 -1.016231 H 2.207274 -1.067759 2.257874 FeII_NH2_u4_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2090.261685 N 2.077984 -0.957183 0.153033 N -0.702644 -1.940026 -0.344748 N -2.078227 0.952893 0.152845 N 0.701496 1.941422 -0.347628 C -1.262544 -2.659697 0.814527 C 2.924969 -0.768388 1.341738 C 1.727193 -2.388466 0.038026 C 2.762689 -0.485278 -1.070319 C 2.947314 1.027877 -1.182140 C 1.681921 1.838424 -1.457199 C 1.264491 2.667946 0.806101 C -2.922482 0.763249 1.343729 C -0.514828 2.624106 -0.847256 C -1.728296 2.384394 0.038217 C -2.765517 0.481488 -1.069065 C -2.950818 -1.031665 -1.179255 C -1.685362 -1.842259 -1.452865 C 0.511731 -2.626276 -0.844785 Fe 0.001846 0.001037 0.543755 H -1.544097 -3.695896 0.548617 H -2.148891 -2.138456 1.191661 H -0.530549 -2.672602 1.631174 H 3.216176 0.283601 1.445780 H 3.846567 -1.378666 1.282368 H 1.531448 -2.764720 1.051337 H 2.580449 -2.974814 -0.355450 H 3.753430 -0.977718 -1.143063 H 2.179832 -0.823645 -1.939570 H 3.612533 1.198467 -2.043923 H 3.498134 1.427285 -0.317557 H 1.972710 2.860305 -1.771914 H 1.152773 1.380677 -2.307637 H 1.546495 3.702054 0.532586 H 2.151633 2.148547 1.184078 H 0.534196 2.685653 1.623877 H -3.220153 -0.287379 1.442956 H -3.840789 1.379103 1.289896 H -1.529740 2.759211 1.051407 H -2.583006 2.970521 -0.352531 H -3.756240 0.974276 -1.140287 H -2.184120 0.818879 -1.939709 H 2.343697 -1.043547 2.229890 H 0.709545 -2.252380 -1.858620 H 0.334023 -3.714296 -0.939700 H -1.157880 -1.387659 -2.305984 H -1.975694 -2.865733 -1.762728 H -3.615784 -1.203505 -2.040995 H -3.501663 -1.430040 -0.314214 H -0.713334 2.248291 -1.860272 H -0.339752 3.712379 -0.944124 H -2.334692 1.029007 2.230665 N -0.004825 0.025709 2.476709 H -0.671533 -0.454679 3.080953 H 0.737040 0.388074 3.075209 FeII_OOCCF3_u4_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2560.217140 N 0.469996 2.102535 0.895636 N 0.996911 -0.596787 2.081014 N 1.024565 -2.040220 -0.843189 N 1.519426 0.712095 -1.817385 C -0.203456 -1.227618 2.668244 C -0.729824 2.855188 0.482592 C 0.375186 1.807446 2.346514 C 1.704819 2.875006 0.602017 C 2.050124 3.037911 -0.878400 C 2.533604 1.779871 -1.598411 C 0.421938 1.171721 -2.697325 C -0.138222 -2.946918 -0.793825 C 2.188842 -0.478762 -2.402286 C 1.348569 -1.739443 -2.259456 C 2.197761 -2.644579 -0.161240 C 2.090221 -2.793484 1.356499 C 2.175607 -1.498411 2.163537 C 1.299925 0.677847 2.778949 O -1.444719 -0.132091 0.089320 Fe 0.527391 0.000024 0.009378 H -0.035912 -1.479768 3.730818 H -0.458565 -2.141632 2.122187 H -1.063627 -0.555704 2.577232 H -0.686692 3.093778 -0.586098 H -0.817383 3.803008 1.045255 H -0.668082 1.537499 2.559214 H 0.597654 2.710688 2.944707 H 1.616988 3.875633 1.067653 H 2.545855 2.367734 1.096538 H 2.885844 3.754357 -0.924906 H 1.231537 3.524715 -1.428719 H 2.960827 2.066064 -2.578091 H 3.346915 1.327166 -1.009988 H 0.802680 1.430319 -3.701612 H -0.060663 2.054940 -2.267136 H -0.349897 0.395485 -2.780614 H -0.449585 -3.120361 0.242392 H 0.100699 -3.922476 -1.256170 H 0.397777 -1.618230 -2.795221 H 1.877028 -2.587582 -2.732813 H 2.393581 -3.637578 -0.609984 H 3.074612 -2.018604 -0.381136 H -1.621171 2.241928 0.654291 H 2.343136 0.939898 2.556342 H 1.233403 0.547434 3.874534 H 3.043687 -0.920272 1.810136 H 2.360866 -1.744991 3.226607 H 2.952393 -3.404901 1.667233 H 1.207731 -3.385950 1.639652 H 3.150936 -0.604657 -1.887272 H 2.420020 -0.307233 -3.469217 H -0.975172 -2.488518 -1.332561 C -2.401095 -0.305039 -0.739684 O -2.352312 -0.604411 -1.922765 C -3.782515 -0.080028 -0.063279 F -3.927203 -0.881147 1.006668 F -3.891318 1.193701 0.368266 F -4.799092 -0.315710 -0.895904 FeII_thiolate_u4_CROSSED.log 54 Sum of electronic and thermal Free Energies= -2471.140143 Fe 0.039461 0.023559 0.382194 N -1.408583 1.819406 0.173761 C -0.559707 2.972510 0.542581 H -1.067293 3.929399 0.312629 H -0.421651 2.942151 1.632804 C 0.789406 2.943668 -0.152902 H 0.653707 3.015438 -1.239589 H 1.378280 3.829880 0.145040 N 1.546563 1.697028 0.131063 C 2.524576 1.491676 -0.972174 H 3.205952 2.363789 -1.003089 H 1.947795 1.499886 -1.909935 C 3.356858 0.214347 -0.928627 H 3.944285 0.149799 -0.000735 H 4.105329 0.311281 -1.731332 C 2.594086 -1.081179 -1.198025 H 2.004797 -0.949727 -2.117471 H 3.318383 -1.895442 -1.397713 N 1.673159 -1.510648 -0.120424 C 0.848671 -2.657563 -0.566796 H 1.479992 -3.413732 -1.072367 H 0.447307 -3.134502 0.332137 C -0.283261 -2.268145 -1.511610 H 0.146224 -1.875064 -2.442846 H -0.844021 -3.178615 -1.790985 N -1.203016 -1.231310 -0.975488 C -1.773000 -0.469014 -2.122608 H -2.362789 -1.161835 -2.753469 H -0.919184 -0.130823 -2.729511 C -2.635690 0.749952 -1.794945 H -3.507070 0.478756 -1.181667 H -3.062028 1.080125 -2.755981 C -1.905610 1.960997 -1.215728 H -1.045450 2.177502 -1.864405 H -2.573746 2.843459 -1.268988 S -0.892294 -1.127647 2.233771 C 2.222278 1.813867 1.439681 H 2.976695 2.621510 1.432294 H 2.711570 0.870880 1.704574 H 1.479440 2.025719 2.219922 C 2.428749 -1.923630 1.076851 H 3.064008 -2.804308 0.864410 H 1.717344 -2.158412 1.878464 H 3.077200 -1.112453 1.425998 C -2.289008 -1.811190 -0.142278 H -2.797516 -2.614299 -0.711898 H -3.027301 -1.019826 0.023373 C -2.532466 1.743899 1.123380 H -3.173832 0.885586 0.898684 H -2.142320 1.595187 2.136810 H -3.143863 2.665658 1.085982 C -1.866484 -2.340087 1.227795 H -1.305395 -3.281542 1.133079 H -2.787383 -2.587596 1.778436 FeII_carboxylate-tethered_u4_CROSSED.log 53 Sum of electronic and thermal Free Energies= -2222.238928 Fe -0.106126 0.010900 0.216221 N 1.914385 -0.605615 -0.595372 C 1.709638 -2.041746 -0.904389 C 0.350241 -2.297848 -1.542788 N -0.769300 -1.912405 -0.647555 C -2.021390 -1.787945 -1.435516 C -3.227129 -1.223552 -0.683984 C -3.188199 0.274364 -0.382084 N -2.197885 0.717279 0.634542 C -2.083534 2.197479 0.618392 C -1.157819 2.684273 -0.487610 N 0.205771 2.114819 -0.354052 C 0.925239 2.255698 -1.649850 C 2.325892 1.646661 -1.718547 C 2.397603 0.122042 -1.792482 C 2.805399 -0.450153 0.567592 C 2.084789 -0.657983 1.916020 O 0.797795 -0.460327 1.898803 C -0.917962 -2.899654 0.441041 C -2.580883 0.264959 1.986601 C 0.936426 2.769495 0.749597 O 2.740099 -0.939958 2.906298 H 2.508009 -2.417231 -1.569215 H 1.796939 -2.610589 0.031186 H 0.256784 -1.706695 -2.464823 H 0.269908 -3.361585 -1.833135 H -2.282892 -2.780452 -1.850074 H -1.797834 -1.129313 -2.289369 H -3.444596 -1.808627 0.221901 H -4.100206 -1.381162 -1.337077 H -2.963138 0.806599 -1.317759 H -4.194263 0.605198 -0.060010 H -3.076890 2.667937 0.504565 H -1.699503 2.515634 1.596669 H -1.549849 2.378350 -1.467718 H -1.123772 3.789110 -0.486564 H 0.990118 3.331737 -1.900079 H 0.291276 1.781876 -2.415897 H 2.969698 2.040287 -0.917666 H 2.779820 2.020660 -2.650052 H 1.787074 -0.209069 -2.645380 H 3.438654 -0.184591 -2.009348 H 3.202614 0.574603 0.589446 H 3.680312 -1.120563 0.515321 H -1.156035 -3.901368 0.039581 H -1.716011 -2.594129 1.125925 H 0.004769 -2.952593 1.029639 H -3.538255 0.715530 2.305620 H -1.792333 0.541843 2.699250 H -2.685331 -0.826015 2.008332 H 1.094024 3.843086 0.541372 H 1.909345 2.292043 0.901505 H 0.377012 2.663277 1.686407 FeII_carboxylate-untethered_u4_CROSSED.log 58 Sum of electronic and thermal Free Energies= -2262.6953668 Fe 0.008940 -0.013935 0.074534 O -0.252540 -1.248311 1.572614 C -0.651848 -2.483394 1.613634 O -1.034976 -3.127612 0.635042 C -0.616987 -3.099475 3.001495 H -0.991872 -4.130920 2.982335 H 0.416529 -3.086783 3.382707 H -1.223565 -2.492287 3.691231 N -2.037033 -0.007173 -0.916352 N -0.362794 1.972555 1.023230 N 2.173114 0.442417 0.667746 N 0.657222 -0.748328 -1.928446 C -2.455152 1.337256 -1.384413 C -2.493520 2.431060 -0.318260 C -1.134812 2.920210 0.178517 C 0.979206 2.545768 1.291537 C 1.987737 1.484772 1.704556 C 3.005922 0.963819 -0.444032 C 3.065298 0.092600 -1.697297 C 1.781185 0.023576 -2.521503 C -0.532680 -0.619235 -2.806809 C -1.825604 -0.919866 -2.065023 C -1.057370 1.697197 2.297651 C 2.803214 -0.738192 1.287511 C 1.005752 -2.175870 -1.759854 C -3.063303 -0.588308 -0.029003 H -1.759498 1.655888 -2.173769 H -3.454153 1.253028 -1.854970 H -3.150978 2.153020 0.518635 H -2.981140 3.302092 -0.784604 H -1.273272 3.865186 0.738850 H -0.505782 3.152415 -0.695131 H 1.316698 3.050059 0.376195 H 0.921218 3.322631 2.075778 H 1.648075 0.982565 2.620663 H 2.951095 1.971569 1.948109 H 2.607818 1.947068 -0.732325 H 4.034140 1.134191 -0.069362 H 3.826893 0.544520 -2.353004 H 3.449288 -0.912718 -1.469546 H 2.014283 -0.401587 -3.516760 H 1.412168 1.048263 -2.686224 H -0.443392 -1.290177 -3.680379 H -0.550200 0.405646 -3.200710 H -1.795430 -1.940533 -1.661042 H -2.675665 -0.867808 -2.771466 H -1.217308 2.628798 2.870535 H -2.026673 1.224430 2.109967 H -0.469855 0.991044 2.894797 H 3.779194 -0.478840 1.738341 H 2.131280 -1.138836 2.055618 H 2.965972 -1.523484 0.540219 H 1.260338 -2.637515 -2.731366 H 1.862133 -2.278504 -1.084940 H 0.168844 -2.708898 -1.293270 H -2.747848 -1.592797 0.272754 H -3.187379 0.022824 0.872014 H -4.040050 -0.651656 -0.544485