! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.55654870624419 0.29575424724289 0.04700730482949 C -2.95695061356013 0.53634340001454 -0.06284768136868 C -3.64091917641020 -0.35083436927017 0.84129897122953 C -2.63641870273595 -1.13952316822371 1.50159466078137 C -1.36025022139766 -0.73779761747795 1.00900910296852 H -0.78489591196737 0.78116504261055 -0.53526787221963 H -3.42993103541201 1.23674098485712 -0.73919609367221 H -2.82405278357233 -1.93729186454516 2.20622644525552 H -0.41114447150943 -1.17818379014250 1.28469644436855 C -1.51127390228610 -2.62529672577983 -1.80582043925121 C -2.33927708297550 -3.40886298811239 -0.94912652871859 C -2.34212383918494 -1.71895720343792 -2.52751095222002 H -0.43231096591829 -2.67611988013671 -1.86732660511249 C -3.68862726850540 -2.98791752772127 -1.12701782588696 H -2.00203861938945 -4.15882076414526 -0.24640199557420 C -3.70150533167110 -1.93692036419183 -2.11242352384922 H -2.00746919253725 -0.96249450959446 -3.22344327359760 H -4.54716856001045 -3.35766791239799 -0.58142002973549 Fe -2.56755191497525 -1.40633396628793 -0.52156065469188 P -5.45469571175061 -0.43325710175878 1.00124886213834 P -5.18444213359258 -0.98159588272213 -2.51992812681872 C -5.77234338486298 -2.02855815702784 1.83532822745204 C -5.30579213957190 -2.26941619396036 3.13095091837840 C -6.51810531538008 -3.00730683943691 1.17752248086761 C -5.55741158331131 -3.49159137172116 3.74392959987164 H -4.77213430966971 -1.49136006355089 3.67085704539074 C -6.76989586509559 -4.22768588118827 1.79375048057760 H -6.93267379002635 -2.79422546480157 0.19486897479411 C -6.28456774373011 -4.47264029283151 3.07427927056627 H -5.20086748242645 -3.67127003638845 4.75401931323012 H -7.36965495109675 -4.97483444313749 1.28313841202582 H -6.49314938907039 -5.42062021254841 3.56172255029195 C -5.80425053098164 0.82696577653912 2.28661051251574 C -6.87618797825852 0.65149733988862 3.16813836714902 C -5.07809636785996 2.02206034048645 2.30982890021365 C -7.21762736177370 1.66659999239166 4.05470713804852 H -7.46625408488980 -0.25759936510508 3.14582179393600 C -5.42235467650207 3.03012282717127 3.20459815303729 H -4.23953560722483 2.16895714651950 1.63511814805741 C -6.49556124285648 2.85668234361245 4.07414303370480 H -8.06599920888175 1.52206184876654 4.71670823944026 H -4.85260201671475 3.95476792292404 3.21723810120184 H -6.77099611854877 3.64977688545867 4.76336101575366 C -6.07469919050793 -2.02522568317721 -3.74433334633129 C -7.08600207035582 -1.42934131875076 -4.50742827038762 C -5.81728674816538 -3.38913550152509 -3.89065003108773 C -7.82345821752569 -2.18874408855324 -5.40598954050372 H -7.28455493475793 -0.36454756662823 -4.40552557720044 C -6.56358478541001 -4.14700878795001 -4.79025449710191 H -5.02897854043645 -3.86033809999635 -3.31085187992729 C -7.56652399833535 -3.55133085748733 -5.54648845131256 H -8.60161061465485 -1.71696609248147 -5.99898065436808 H -6.35542289388328 -5.20735761856537 -4.89989801543785 H -8.14712815973252 -4.14510310203562 -6.24622894297464 C -4.58120909760798 0.40257404415958 -3.56159958248603 C -3.93271065163861 0.16985414579940 -4.77881467937803 C -4.82903640069276 1.71501234758970 -3.15283088922030 C -3.50884132902600 1.23997635704940 -5.55719955162981 H -3.77663485530718 -0.84974011722172 -5.12321298426893 C -4.40777603916694 2.78513630677672 -3.93738077724000 H -5.37330714714395 1.89633719422633 -2.22647303220911 C -3.74175407783823 2.54796682191894 -5.13503743441025 H -3.00529535822236 1.05459456013542 -6.50158462811961 H -4.61127263098117 3.80200811740009 -3.61525595105786 H -3.41528481092378 3.38209904655678 -5.74949647747198 Ni -6.47036792907034 -0.20400293812080 -0.89347221174002 C -9.14059370246451 2.62769134142117 -1.91544478823308 C -9.07583291322702 1.33773761918217 -2.40835459696149 C -8.43840575389143 0.36280708218880 -1.62140190674148 C -7.90509899020538 0.77963945945208 -0.39407203715154 H -8.51940728435737 -0.69398159359376 -1.88990340486342 H -9.56116310130419 1.07185377250553 -3.34367838074958 H -9.62313757982790 3.41457549768614 -2.49249028599776 O -8.62245939147346 -0.73087933000181 1.07023477992033 S -10.05497377640895 -0.57715424031700 1.55328062717451 O -10.84574729907702 0.37687794607765 0.76022974248055 O -10.16124856811703 -0.53036954692279 3.02134187167418 C -10.74875863918291 -2.27365810733923 1.07589023507474 F -10.61590806584463 -2.47972307339120 -0.25210798393349 F -10.08996953391438 -3.26179455345473 1.71201386692522 F -12.04948360150766 -2.36684971268972 1.38592686521707 C -8.09214249879028 2.08482610203668 0.06975024298093 H -7.74687919706713 2.39748531527549 1.05285190501039 N -8.65547819761377 2.99814312192592 -0.71513949131987 *