! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -8.96888566392751 -4.41042360242014 0.47523333840213 C -8.78096374321984 -3.05852258403451 0.06916359450841 C -8.15269481741854 -3.06448883025612 -1.22474856102029 C -7.96637442016212 -4.43752427711193 -1.60828853955210 C -8.46744032154019 -5.26023221470743 -0.55552617494127 H -9.38072282046827 -4.73331747694870 1.42201007875543 H -9.04232483979730 -2.16854117737999 0.62746777340537 H -7.47995914252057 -4.78186431380655 -2.51074506526103 H -8.42781274113689 -6.34125932285710 -0.52575965037858 C -5.68815727722742 -4.99201012932340 1.39894197015026 C -5.13036734916382 -4.91551373944001 0.08953596329562 C -5.94459846702900 -3.66614875850387 1.85364614433093 H -5.91915777617222 -5.89983620742096 1.94017219193121 C -5.04801585858863 -3.53994104110673 -0.27888963615642 H -4.86251359251114 -5.75293630191466 -0.54075330578618 C -5.54602378419019 -2.75085891999055 0.81912816857832 H -6.40190380163365 -3.39009340658496 2.79347235197793 H -4.72252918069205 -3.16429263680351 -1.23966564656173 Fe -6.97510244668943 -4.01427414925604 0.11773883083027 P -7.70242032205371 -1.53134346044438 -2.08860490285034 P -5.80202934891986 -0.94727971568529 0.80261397841576 C -6.44556448892859 -2.04299803508759 -3.33245399611880 C -6.76458348714623 -2.87931066507327 -4.40673172264498 C -5.14588084443942 -1.54306451743121 -3.21873610385746 C -5.78651476919757 -3.23832333636195 -5.32780390602671 H -7.78600227231097 -3.23001262409467 -4.53356408873523 C -4.16855204043183 -1.90051659844373 -4.14300005180963 H -4.91407796631106 -0.86046380991837 -2.40076718815048 C -4.48669697299948 -2.75425502550623 -5.19496302843607 H -6.04246451556653 -3.88821257096978 -6.15978852176776 H -3.16217547845138 -1.50282106273268 -4.04589213374051 H -3.72748249467561 -3.03063928709461 -5.92116784094822 C -9.17423666218796 -1.25831097584018 -3.15258612563561 C -9.16879257515854 -0.17952243081228 -4.04010063009293 C -10.27377646897549 -2.11871842463447 -3.12655700976045 C -10.23970476017709 0.02684398439485 -4.89848052214976 H -8.33295523784104 0.51105454404494 -4.04637016785220 C -11.34688005841335 -1.90682501090046 -3.98777544183367 H -10.29879437337100 -2.95278938758246 -2.43216704406153 C -11.33097513647775 -0.83775371728475 -4.87616604092903 H -10.22881488331031 0.87521182927489 -5.57628485877209 H -12.20075552174770 -2.57745507169929 -3.95487556084505 H -12.17281725349723 -0.66959061669682 -5.54174030372388 C -4.08836469202148 -0.26859693668803 0.89280920186293 C -3.89853937552266 0.98657778462701 1.48125432811592 C -2.99198471125629 -0.92511859166707 0.32904248537594 C -2.63678928484652 1.56773830321840 1.51077827894068 H -4.74267395114920 1.50590464739772 1.92796377491917 C -1.73065268496537 -0.33503567486276 0.35122221800844 H -3.11059354978271 -1.90914187220705 -0.11239630022943 C -1.54874111424755 0.91118581054540 0.94048659276466 H -2.50364360861639 2.53783322806055 1.98141835323775 H -0.88598044058168 -0.86016106719244 -0.08571409098484 H -0.56322056770287 1.36715601032496 0.96257031679929 C -6.42343767365646 -0.62136712949437 2.49967834130074 C -5.62441328028720 -0.89315060788779 3.61722628553027 C -7.69849600463770 -0.08161560300201 2.67316829193337 C -6.10538767328355 -0.63583591468608 4.89422726062381 H -4.62404517709814 -1.29799219034890 3.48425329559972 C -8.17391130818582 0.17692282805623 3.95780319411729 H -8.31850394360697 0.14735496735165 1.80966347000745 C -7.38203954796752 -0.10042465576961 5.06566687696387 H -5.48164911621401 -0.84667079026644 5.75833482812110 H -9.16365908629940 0.60615920604273 4.08197732074081 H -7.75261761624442 0.10663058927243 6.06579106810368 Ni -6.92936581316964 0.05959898929109 -0.80741679557401 C -7.01421771001997 1.57119158692379 -1.78139041748403 O -9.30727507027149 0.32892561791246 -0.12648384920265 C -6.56092127506127 2.12565119283611 -0.60040092873058 C -6.42072783857543 2.18224339632204 -3.00311180291824 O -9.24376647858229 2.07524239153906 -1.92060035465053 S -9.78520844989831 1.67773073935318 -0.57908890749814 C -5.38221246038124 3.02475590170520 -0.93827116085259 H -7.14735506348101 2.27722604394020 0.30305406858042 C -5.07059939186572 2.67291909366216 -2.41066625656948 H -6.28665924239531 1.49309311619205 -3.84222437005037 H -7.04177853641969 3.02798507675523 -3.32620859690225 C -11.62067742705216 1.39093544552182 -0.94084741562401 O -9.75578254837549 2.72050267417026 0.45905273893281 H -4.51175309097948 2.89439804906466 -0.28767239900119 H -5.71526713251123 4.06921415026021 -0.84667923820723 H -4.35247379775314 1.84517071988640 -2.44091059404172 H -4.65069502121874 3.51027637921652 -2.97573344928239 F -11.78591999235220 0.42747443677869 -1.85718595967129 F -12.25631070858237 1.02370410552463 0.18371639274686 F -12.18210556620106 2.51911062876673 -1.39893071003362 *