! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.74814686497705 0.65580226326557 0.17773450311347 C -3.16366815806025 0.79486436949819 0.09260168522219 C -3.76808041762124 -0.22269579830928 0.91182696745642 C -2.70146012367540 -0.98824613552574 1.49536856004624 C -1.46394225050218 -0.44524305575058 1.03878256222797 H -1.02047903679959 1.25378762953295 -0.35435408056377 H -3.70164503827029 1.51829065730759 -0.50553933904296 H -2.81934079563663 -1.86266466805420 2.12014028111692 H -0.48078826247251 -0.83407803267394 1.26971923182581 C -1.48707379569491 -1.97741936314139 -1.99741558205884 C -2.10044303261749 -2.94961712685600 -1.15349320232467 C -2.51653929477889 -1.19281097238701 -2.59376342979513 H -0.42334610717029 -1.83167239224052 -2.13132255129707 C -3.51354780560721 -2.75923378245661 -1.21283823441192 H -1.58655082691521 -3.67344048738886 -0.53492391622610 C -3.78271475612625 -1.67115654190964 -2.11653599670523 H -2.37816646273986 -0.35220482772667 -3.25985470457465 H -4.25099245381355 -3.31463001335263 -0.64860802972345 Fe -2.62435744190107 -1.06419086656670 -0.54366728503611 P -5.56792800810978 -0.47934913877062 0.98409521775191 P -5.42717619262137 -0.96486924851109 -2.49256015162343 C -5.75010552220106 -2.17229418793476 1.68305677674299 C -5.31848433440494 -2.49415627073442 2.97401478029425 C -6.36660807981228 -3.15546990221853 0.90518182696285 C -5.47119538501019 -3.78714251992970 3.46204535123564 H -4.87759770587052 -1.72444969551337 3.60281986719521 C -6.52133184736019 -4.44942335810012 1.39542688862871 H -6.73030809329728 -2.89585277950462 -0.08851884561167 C -6.06777417278298 -4.76774313496793 2.67170111915166 H -5.13120785032320 -4.02924598271509 4.46507842693962 H -7.00384266495364 -5.20492243568499 0.78190465092662 H -6.18984152267728 -5.77607671999229 3.05719331364029 C -6.07267677455881 0.56482882096074 2.41169885551363 C -7.27086644398579 0.27404785453355 3.07548115373910 C -5.38102877513079 1.73304324497782 2.73988321808919 C -7.76202756521032 1.13318276155077 4.05061972383844 H -7.81840775517580 -0.63362480571459 2.83114826567386 C -5.87913152921161 2.59445259619714 3.71365332245856 H -4.45040938203381 1.97370281197735 2.23374633608705 C -7.06980924945324 2.30004909206037 4.36945352885096 H -8.69045859673812 0.89352987440660 4.56118889957318 H -5.33277294632054 3.50089826202242 3.95823563785167 H -7.45816423790123 2.97509206208981 5.12631359167769 C -6.20088095057940 -2.28381000715175 -3.52711902047791 C -7.34163768340059 -1.94646259082286 -4.26729879932336 C -5.73908026817173 -3.60178896477084 -3.56243184779376 C -8.00056546860853 -2.90419697272596 -5.02681202335645 H -7.69563674527435 -0.92040201951124 -4.27401244648140 C -6.41140735435176 -4.56326253231458 -4.31487615557047 H -4.84176800175433 -3.88194136898935 -3.02039668778475 C -7.54230770802661 -4.22015569488668 -5.04667116561593 H -8.87260781152932 -2.61875389173823 -5.60847533707051 H -6.03749407810814 -5.58315581710653 -4.33579019451592 H -8.06026753513563 -4.97030975667851 -5.63749277600013 C -4.98656343992302 0.31333102804224 -3.73893903093797 C -4.73712134409980 0.00282352074182 -5.07894761275055 C -4.91440144893725 1.64371164910834 -3.32005035475501 C -4.42676847796552 1.01172489150154 -5.98324463258601 H -4.79801607277511 -1.02824390717407 -5.41605096636974 C -4.59453512641675 2.65120292793114 -4.22476746660001 H -5.14285859403770 1.89242571326564 -2.28665485040861 C -4.35518232204462 2.33663785843585 -5.55837884661390 H -4.24657324326890 0.76436257318158 -7.02528326782270 H -4.55235729628145 3.68330626033724 -3.88871865189459 H -4.12247442266433 3.12354144038657 -6.27011598215394 Ni -6.62494819389031 -0.15172600471403 -0.87856839749169 C -8.08565363575516 1.68552630723264 -2.59883585334691 C -7.77751182969058 2.91904785764809 -2.11141479670354 H -7.59233148767419 3.75304235957649 -2.78306903952798 C -7.96341253435152 2.16941577202187 0.05163603507107 H -7.93683487719935 2.39908770026164 1.11820482668986 O -8.10112769333895 1.43963164489699 -3.99595339972599 S -9.27410395121146 2.07743952359840 -4.94765516347721 O -9.61740449320954 3.43318847283222 -4.55012451754245 O -8.89680820100125 1.69895370763158 -6.29789980111435 C -10.74967928968017 0.97976161878693 -4.46183834768823 F -11.12118016303182 1.23127933650492 -3.20660063570514 F -10.41120126723196 -0.31014687788527 -4.57346798809256 F -11.76248537869568 1.24271678871464 -5.28847058961855 C -8.29523340925656 0.55049691094362 -1.76252497637798 H -8.84523645812714 -0.29811453026220 -2.16745952325476 C -8.28165264371986 0.83503380388253 -0.34692744840127 H -8.80207665208180 0.19409292911231 0.36455623715575 N -7.69732298697128 3.16357058440640 -0.76689308880124 *