! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.48424180530810 -0.74479090019187 0.01308884670633 C -2.71203654157103 -0.02272969221752 -0.06009970210083 C -3.69875696355053 -0.73762989765516 0.70449073929028 C -3.06082044149185 -1.90755990210152 1.23686669067169 C -1.70207680223605 -1.91095306601816 0.80525721983979 H -0.56325287988379 -0.47578226161489 -0.48710774843651 H -2.87797961769646 0.89328533045162 -0.61119820358966 H -3.54620531292092 -2.66891047332102 1.83241559917754 H -0.97484927087403 -2.68501842598675 1.01237734337980 C -2.22250160587582 -3.06664535770532 -2.33621507159431 C -3.22358744958413 -3.78061061577567 -1.61293135636450 C -2.80836011231173 -1.87289660948222 -2.85260249645551 H -1.18400163283632 -3.35422630398663 -2.43592214049055 C -4.43274268827726 -3.03012582462336 -1.67513660429655 H -3.08178257166847 -4.70677671044628 -1.07236022836084 C -4.18628804233054 -1.84041595674062 -2.44715455608513 H -2.28997833297413 -1.09752279746425 -3.39917983846265 H -5.37380260889098 -3.28528899257592 -1.20515869207353 Fe -2.96651198041376 -1.89617145521789 -0.81768983916836 P -5.45775991376417 -0.26461854384017 0.87440180693580 P -5.44545498106621 -0.54269502436939 -2.63965302272118 C -6.00401033420047 -1.48905392184249 2.14080694277491 C -5.80851780656780 -1.28927835546805 3.50940825808349 C -6.61973510161081 -2.66607044383144 1.70395504716070 C -6.21961710316972 -2.25583943414921 4.42224187194281 H -5.34142293484540 -0.37403136916739 3.86280395289185 C -7.02551451452315 -3.63365499620463 2.61705185980750 H -6.79991961813172 -2.82201999123543 0.64312118469681 C -6.82549360843203 -3.42882424862871 3.97921456875183 H -6.07033432149324 -2.08854011519527 5.48527067341888 H -7.51284687482963 -4.53496089113057 2.25733625149124 H -7.15145989996866 -4.17716859249867 4.69602330985461 C -5.34819048170282 1.30578658102216 1.82665576852589 C -6.51669778206721 2.06898982424628 1.94349945583731 C -4.16823784865085 1.75784748089107 2.42530068474898 C -6.50052646635105 3.26016610681254 2.66094055226361 H -7.43861583319244 1.72920603792347 1.47453415114076 C -4.15800502373750 2.95623504450021 3.13381344124620 H -3.25692619276351 1.17273277189313 2.34065765114702 C -5.32288429891022 3.70821375316460 3.25442867713367 H -7.41338808904020 3.84211588073875 2.75167767118835 H -3.23673769162845 3.29952796215610 3.59637303620430 H -5.31277550339266 4.64218887687430 3.80941417546111 C -6.25629460439434 -0.96133726368782 -4.23462409970464 C -6.85536835843094 0.05352041561617 -4.99031610760298 C -6.44104782940892 -2.29289571327535 -4.61693270022051 C -7.61251648643007 -0.25931913904686 -6.11349732156331 H -6.72969668237265 1.09294788074761 -4.69743113625752 C -7.20336487759533 -2.60208667197645 -5.73907954804677 H -5.98827298834449 -3.09143826804988 -4.03533554309567 C -7.79244258564559 -1.58834824943659 -6.48955054183183 H -8.06702272991786 0.53811958981385 -6.69489198508802 H -7.33719922823299 -3.64091061194845 -6.02710660445911 H -8.38713601319096 -1.83241750229834 -7.36500715968921 C -4.49577995347852 0.96666530238434 -3.08945218420287 C -3.73694187713828 1.04643696460790 -4.26186309857894 C -4.56314997818000 2.07584169821136 -2.24312876142689 C -3.02772792882968 2.20460440087522 -4.55963641579569 H -3.71849942936099 0.20608361162500 -4.95145198482615 C -3.85525619868280 3.23636101918964 -2.54387740073440 H -5.17439606587451 2.02247195660647 -1.34329939682736 C -3.08129406950335 3.29886011037946 -3.69824987288508 H -2.43772855526079 2.25749560110633 -5.47032682413998 H -3.91504328235233 4.09161226346455 -1.87693267038530 H -2.52887725038834 4.20381247253488 -3.93503065159156 Ni -6.71414719008149 -0.35639785661791 -0.89840411484136 C -9.13256942911413 -0.32436709378915 -2.55874283958781 C -9.62649135400854 0.93386342818908 -2.34497901433590 H -10.08240504370130 1.49985409799915 -3.15119901812965 C -8.49657013460687 -0.98686835750734 -1.47859630920196 C -8.57567477830106 -0.42306024173868 -0.15002966739784 H -8.58321977152690 -1.06726340659958 0.73011584625985 C -9.58492769107349 1.47192910488268 -1.03085017359208 H -10.00188809091849 2.46320815079573 -0.84742451753095 H -9.18754411412336 -0.81097934653592 -3.52807781592312 O -8.25056098812353 -2.40852578716950 -1.60244062234696 S -9.46401525425990 -3.46569028958784 -1.24697144533610 O -8.88025600230558 -4.51708382398724 -0.42299180599620 O -10.69843642216602 -2.77079321988966 -0.91154805620288 C -9.69074984653753 -4.23211854641182 -2.97201094725208 F -8.53199638811568 -4.73401027650385 -3.40506166302069 F -10.12628325808444 -3.31024709186224 -3.83273765503268 F -10.59218563127128 -5.21339773744276 -2.88187241815244 N -9.14134423392880 0.82503361634625 0.02222670500209 *