! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.86198828211965 0.73901143407869 0.18462533918098 C -3.28309685980491 0.84114037420249 0.15491945393353 C -3.83117521404234 -0.22319790317090 0.95411825010865 C -2.72389764041974 -0.98041365634570 1.46891737892671 C -1.51795627981618 -0.38629115969994 0.99100060204438 H -1.17003847507433 1.37581934091411 -0.35015610201721 H -3.86299013538435 1.56551104276102 -0.40192768478899 H -2.79649799906669 -1.88096856763520 2.06271323207055 H -0.51713762311449 -0.75604594740268 1.17228967175699 C -1.60936652579603 -1.83254993925602 -2.08153292069103 C -2.22591897935239 -2.83669828029480 -1.27821514264276 C -2.63590679901476 -1.00605012988748 -2.62626839071442 H -0.54536112820312 -1.69425367169488 -2.22162917942856 C -3.63650092855097 -2.62542880110208 -1.31166438935519 H -1.71528374053869 -3.59668106151445 -0.70176503275351 C -3.90291165918137 -1.49103939813342 -2.15669858534753 H -2.49255283612507 -0.13537189449190 -3.25156759629171 H -4.37559287472861 -3.19946292390633 -0.76862533911509 Fe -2.71774569922967 -0.97270422770136 -0.57349477032968 P -5.62448053293071 -0.51910007064380 1.07205202061795 P -5.55185526827302 -0.75126894964706 -2.43783548394942 C -5.74887287063206 -2.23972548583283 1.71594014206056 C -5.26216113937217 -2.60253550219999 2.97604473256506 C -6.38223762115678 -3.20304554551095 0.92700692623612 C -5.37956031863338 -3.91428294506899 3.42210931190575 H -4.80663042562254 -1.84998260959648 3.61509326992600 C -6.50130485513530 -4.51604995286858 1.37474516202605 H -6.78780130818021 -2.91042189098278 -0.04114037054064 C -5.99453716719938 -4.87389366750393 2.62017062347548 H -4.99759307578167 -4.18780627259228 4.40169790215058 H -6.99785651730803 -5.25581873975463 0.75328342875019 H -6.08925003385961 -5.89697499560119 2.97308870739700 C -6.09075023153773 0.46046359339901 2.55870063103589 C -7.24814145684171 0.11573451137815 3.26806911304554 C -5.42418665394235 1.64416375844425 2.88622703209918 C -7.72293219397655 0.93517682881871 4.28482246617956 H -7.77766292076082 -0.80294570934168 3.02539651479937 C -5.90512620903441 2.46552686519784 3.90244667305692 H -4.52320066225136 1.92570776388994 2.34833689925034 C -7.05581467691726 2.11711838038966 4.60235743499631 H -8.61940560748043 0.65236986425348 4.82953211886503 H -5.37527088288686 3.38159904294931 4.14822555090105 H -7.43077931840949 2.75979429511999 5.39349674404419 C -6.35178362168813 -1.98720006974707 -3.55453332904986 C -7.52484643320937 -1.60356119865793 -4.21784509355790 C -5.88465997757591 -3.29368625271159 -3.71795530060458 C -8.20941178020585 -2.50117975863016 -5.02591114682641 H -7.89166682032747 -0.58619211854566 -4.11477600386345 C -6.58040729001791 -4.19664441483575 -4.51980735014560 H -4.96600014550387 -3.60756007897509 -3.23271824222469 C -7.74292213092873 -3.80627094621078 -5.17409635697233 H -9.11096148572374 -2.18185233399288 -5.54114803334940 H -6.20199145348055 -5.20813855459139 -4.63888309171913 H -8.28129955530916 -4.51073355046384 -5.80147228006159 C -5.12826155248215 0.59896204493936 -3.61736766626682 C -4.80884535390413 0.34941732446384 -4.95561692562235 C -5.12851628588966 1.91517380006412 -3.14992773803436 C -4.49014679956474 1.40186733855028 -5.80675112740196 H -4.81429788767820 -0.67075585990527 -5.33094215939952 C -4.80342612853716 2.96752602705549 -4.00079418919267 H -5.41018780391949 2.11414800899338 -2.11881765132618 C -4.48610071011779 2.71172916930383 -5.33065034177029 H -4.24642447091037 1.19979411265859 -6.84602708256298 H -4.81938326650364 3.98692754639499 -3.62716429648655 H -4.24484361191094 3.53296952042591 -5.99969138029636 Ni -6.72653076156959 -0.11623407537506 -0.74027263852733 C -8.05136505631366 2.92626661377315 -1.82752032006466 C -7.94970242018644 3.14679673769791 -0.43596734900250 C -8.33428300103276 1.70602045174423 -2.36526102059687 C -8.15111383030364 2.09004178828131 0.41489735901109 C -8.48541271709624 0.57759487736539 -1.50485228554721 C -8.41591781843593 0.77604439119476 -0.07917925122951 H -8.98532521690230 -0.30383469400271 -1.90599321087524 H -8.43474699839523 1.59654803741431 -3.43986452515295 H -8.87675910413658 0.05838202268831 0.59831565648961 H -8.11622982672441 2.25166756421326 1.48877697458868 H -7.73777951867576 4.14481499676015 -0.06685973751470 O -7.76454733681611 4.03933367095484 -2.66035519587983 S -8.98206668940489 4.80888273490719 -3.45191497640446 C -8.36161395568377 4.47622495748826 -5.21583781406531 F -8.29131101322069 3.16228146912987 -5.44531262325921 F -9.22533534390070 5.02639132077322 -6.07324015263586 F -7.15704224081806 5.02149177834302 -5.38853055431705 O -8.81759972700360 6.23741702339588 -3.23487992462776 O -10.24616923030299 4.10634438125597 -3.28993896909406 *