! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.51785725276207 0.39250482580849 0.02598131061832 C -2.92401402664887 0.62471204261547 0.02965275268669 C -3.53289699167681 -0.30587403997260 0.94489991806605 C -2.47930766487572 -1.11367492940924 1.49400666277241 C -1.24480642109424 -0.68143627266267 0.92429010081957 H -0.79368856367168 0.90892817577099 -0.58966323862496 H -3.45545247383435 1.34293617534654 -0.58163376854423 H -2.60879297415707 -1.94579195115826 2.17202472001385 H -0.27509669072771 -1.12480313074548 1.10896768743291 C -1.58456856154097 -2.40382984360639 -1.97350720636656 C -2.29388722688032 -3.25819279291835 -1.07827968157032 C -2.52195548734104 -1.51371772851666 -2.57663181107619 H -0.51468589622118 -2.40006427693148 -2.13561787474753 C -3.67138841421645 -2.89141584247572 -1.11628837163093 H -1.85961542087883 -4.01893963702997 -0.44327859440251 C -3.82478199097008 -1.80809102349347 -2.05073887235916 H -2.29154682617380 -0.71837331119651 -3.27220559032159 H -4.46237067571070 -3.32810528805083 -0.52110249436574 Fe -2.55640657736943 -1.29263094139385 -0.53963662932215 P -5.33666988853122 -0.43607669561346 1.12771803569170 P -5.41174515751512 -0.96641616868565 -2.38133733382262 C -5.61996866240160 -2.05988126107797 1.94131265956281 C -5.11806930843764 -2.35963925428228 3.21163117066151 C -6.41450512833484 -3.00014047634325 1.27978672251121 C -5.38149276568251 -3.59471222690665 3.79341863108395 H -4.53882930445321 -1.61598675283404 3.75363605336632 C -6.68256092125458 -4.23408566225708 1.86579395172925 H -6.82945394134613 -2.75177728211760 0.30290206888158 C -6.16028380973265 -4.53430167146584 3.11993833830403 H -4.98763820703811 -3.82201463615790 4.78005365729087 H -7.30556556781562 -4.95450185618755 1.34370074241937 H -6.37011073219459 -5.49554317708195 3.58052776985195 C -5.70997930297873 0.73618275707099 2.49471611654730 C -6.87648102698774 0.55205215476336 3.24822795624176 C -4.94995897705391 1.89176869258492 2.69358201084035 C -7.27006886554607 1.50358002162628 4.18139731188962 H -7.47227891504117 -0.34751791792028 3.11225214617453 C -5.34860763188670 2.84377839923765 3.62815604753788 H -4.03812016487001 2.04518034983925 2.12291322606321 C -6.50967887649328 2.65562637780979 4.37138597455459 H -8.17376223900277 1.34492637204439 4.76305599301409 H -4.74493272403427 3.73456105948422 3.77762686657043 H -6.81896639464090 3.39952800524628 5.09971624440320 C -6.21646702153231 -2.13726732038745 -3.55626025714099 C -7.38144903622548 -1.71379054847122 -4.20707472329711 C -5.73150895601217 -3.42672514094543 -3.78900005646639 C -8.04916964356217 -2.57149721607875 -5.07098261025622 H -7.77487592922615 -0.71638297754855 -4.02740183454685 C -6.40723597902427 -4.28246962647203 -4.65621616427235 H -4.82260499059641 -3.76596331376594 -3.30160459536825 C -7.56653901751110 -3.85879902759739 -5.29612555828392 H -8.95974276755867 -2.23507551211819 -5.55760251231952 H -6.02118933245905 -5.28295383894665 -4.83093904544060 H -8.09582285896606 -4.52963054434583 -5.96695624020008 C -4.89934637929377 0.40587429037464 -3.49479881003672 C -4.42301123281657 0.16768881131735 -4.78731019335115 C -5.00287511926854 1.71930517328167 -3.03458927710040 C -4.03424632420162 1.23014642883517 -5.59534502588790 H -4.36827360030464 -0.85142560792507 -5.16248738291271 C -4.61334408682740 2.78232468264228 -3.84409901789577 H -5.41779118079550 1.90511275736373 -2.04489832881634 C -4.12496180387337 2.53840340394380 -5.12372066984579 H -3.66741478211190 1.03798920688623 -6.59970192660589 H -4.70435663389661 3.80127951611145 -3.47829663768949 H -3.82676522484863 3.36695663018588 -5.76002204764549 Ni -6.52611425943572 -0.21596880703333 -0.67368844371980 C -8.29236023291566 2.28540361967327 -2.27343459161108 C -8.33454181737223 0.18606397671442 -1.37291049955880 C -8.18379307937858 0.66109449444399 -0.01554568250396 H -8.41423409282442 2.92302366418761 -3.14906680793161 C -7.95162653536454 2.06115570152275 0.09653014473047 H -7.81755328574039 2.49118528315124 1.08649986986213 C -7.94757121061014 2.85861515788628 -1.02258311349896 H -7.78190418465574 3.92855019073470 -0.94580597616071 H -8.56969254396932 0.10555562216583 0.83680228233785 O -8.88340241864319 -1.13812469165140 -1.54812344408883 S -10.51803731356133 -1.30917617137312 -1.57206947584947 O -10.91007923813475 -1.99149983038172 -2.79556687452229 O -11.18376114507526 -0.11442267584879 -1.06892011997168 C -10.59132793502750 -2.61430109257402 -0.19430908719393 F -9.85476753989487 -3.67933623830663 -0.52226010999425 F -10.12993591640133 -2.10051062904399 0.95271959148339 F -11.86162111554122 -2.99035534630890 -0.02557801816670 N -8.52190258451637 1.00440518494650 -2.44584910870865 *