! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.76732331217346 0.58286879811155 0.10719869864039 C -3.18098187756749 0.74638246115156 0.03013416025491 C -3.79777432917469 -0.22488128302177 0.89518532982268 C -2.73978857392903 -0.98825315558517 1.49757978642309 C -1.49603112759724 -0.48892705012872 1.00834885657829 H -1.03411769153814 1.14407532432099 -0.45638312183585 H -3.70995616507412 1.44874064431990 -0.60093069912689 H -2.86832611442854 -1.83517259100137 2.15714570454104 H -0.51847164267487 -0.88755077503616 1.24619399761888 C -1.58669626636335 -2.18734029405463 -1.93132916103235 C -2.29207459112721 -3.08558883129967 -1.07661048777394 C -2.53974261707545 -1.34342342649739 -2.57442987317904 H -0.51198028746493 -2.12645450646963 -2.04163700326981 C -3.68420803081571 -2.79131860394151 -1.17808025873408 H -1.84904476890371 -3.82749766910382 -0.42548968210672 C -3.84945371575663 -1.70998163454716 -2.11346397146963 H -2.32060963216036 -0.53181048613808 -3.25464672324786 H -4.47682024100610 -3.26975261303451 -0.61848154367725 Fe -2.68578087008178 -1.14373124134464 -0.53805633418909 P -5.60466922740270 -0.44468285698075 0.97980753639219 P -5.44850447035251 -0.91750687841101 -2.50662642300501 C -5.80941434627722 -2.08347200706289 1.79389014931621 C -5.35732248316121 -2.33229671284709 3.09385601896589 C -6.47284986372758 -3.09623691122923 1.09757706890849 C -5.53938197847144 -3.58378857595875 3.67155257172147 H -4.87936783975725 -1.53646219345639 3.65989704455963 C -6.65631571012755 -4.34903193001736 1.67674468264071 H -6.85116428161919 -2.88785589420371 0.09722620490156 C -6.18415599460466 -4.59527823187613 2.96204867982967 H -5.18485938768820 -3.76922920447832 4.68164206151588 H -7.17524257775976 -5.12853842893637 1.12625471479902 H -6.32894185290853 -5.57084042556607 3.41755741253713 C -6.09182245351667 0.70046137750172 2.33454533711948 C -7.26227465712966 0.44408712218418 3.05976873122105 C -5.44641753833380 1.92864926084468 2.50589479855062 C -7.77411521548020 1.39621025220411 3.93361493870439 H -7.77703543898056 -0.50623510015017 2.93824864662317 C -5.96388936762800 2.88174621137238 3.37831786931442 H -4.53725031879942 2.14601663436341 1.95221982160961 C -7.13099813691122 2.62243936394974 4.09042029655177 H -8.68242450094030 1.18272160599389 4.49019045346265 H -5.45466114865029 3.83404103268717 3.49592691031449 H -7.53724989865699 3.37051392975338 4.76483960917692 C -6.20682364616280 -2.16173811596852 -3.64420774223657 C -7.37195732336467 -1.79442186214794 -4.32892794113742 C -5.69956553373895 -3.45114168436232 -3.82257003519224 C -8.00951949856994 -2.69100968318893 -5.17588192359905 H -7.76994074373454 -0.79121122609465 -4.20690532957499 C -6.34843522596633 -4.35365022411969 -4.66329583252445 H -4.78802845666778 -3.75200074855460 -3.31536556819202 C -7.50257990546774 -3.97875094438364 -5.34123136797221 H -8.90647243225437 -2.38531252786299 -5.70721935449643 H -5.94071119849642 -5.35233537617176 -4.79317081759364 H -8.00419532064943 -4.68278433586962 -5.99890310779111 C -4.91439801516845 0.38809398143836 -3.69083457907209 C -4.46361559269814 0.08699718933760 -4.97998984342899 C -4.95779143432934 1.72039712977663 -3.27556557708041 C -4.04806386617444 1.10488115454970 -5.83092703525776 H -4.44064731609437 -0.94686229786970 -5.31593371097920 C -4.53714771172078 2.73857757926336 -4.12654080550365 H -5.34914324414503 1.95855016093777 -2.28916879598360 C -4.08049075284428 2.43154068425117 -5.40417634798581 H -3.69938540645065 0.86341887123030 -6.83115716738194 H -4.57945177994170 3.77168912155142 -3.79328930554290 H -3.75777700476472 3.22511612389752 -6.07228082141805 Ni -6.66543973868893 -0.16797408901155 -0.88425513825906 C -8.03214015194298 2.83560046449283 -2.23157310679744 C -7.87364845195763 3.08210706668818 -0.84934883430516 C -8.32361103831879 1.55849049944373 -2.63235198412931 C -8.04888538285240 2.12327767668101 0.10508346296284 C -8.43056636042299 0.48570402218975 -1.69612076165849 C -8.33859062023811 0.78067524967934 -0.28837239392587 H -8.92682282091983 -0.42887748797122 -2.02086003485934 H -8.46928737676198 1.35911277408018 -3.69087587655032 H -7.93126062183546 3.64823801248236 -2.94260392467920 H -8.79959620979704 0.12676381790528 0.45098545853501 H -7.96745686883689 2.37928776586623 1.15629485754306 O -7.45025351485068 4.37519609411840 -0.43886303600921 S -8.54954386189680 5.59252276057715 -0.36500415014549 C -9.07596738946105 5.45740785470880 1.45760927510448 F -9.84986529570573 6.50631356619008 1.74967640898345 F -9.76207405226725 4.33203352662384 1.66471720857509 F -7.99741832779712 5.47131346051239 2.24350458953652 O -9.72399382440594 5.29583427247616 -1.17177959768282 O -7.78119313783880 6.82155621624749 -0.46685422226221 *