! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.41152884757592 0.90128438160491 -1.14114307405102 C -2.71941779452131 1.18934617406577 -0.65660045828185 C -3.65926176684693 0.41375349814386 -1.42246339001982 C -2.90643151251649 -0.35391575752196 -2.37707738843296 C -1.52558129717001 -0.04891069440327 -2.19826322330947 H -0.48924067851136 1.30467587449004 -0.74488234941244 H -2.98092744444520 1.86243345160678 0.14931784563140 H -3.31088268951802 -1.08021129552533 -3.06762109401612 H -0.70477185083699 -0.50021872596554 -2.74019662930235 C -1.01269280462375 -1.99907296703834 0.55698641158842 C -1.83252115723342 -2.79069097758906 -0.30151061724552 C -1.86117370931408 -1.30345076110477 1.46693472829360 H 0.06428723789713 -1.91046724345729 0.50483923477869 C -3.19540817999047 -2.57911654430763 0.06379836711849 H -1.48755611701032 -3.40935236943548 -1.11932924039521 C -3.21847169712190 -1.65921232252375 1.17035746881548 H -1.54889700160893 -0.60520620664909 2.23146036131896 H -4.06158220661693 -3.02031244585615 -0.41229880956156 Fe -2.34168921939785 -0.81252149025414 -0.47191231713504 P -5.45143249747910 0.41123857289697 -1.10517547712485 P -4.71983328468560 -1.00965945244613 1.97660785778171 C -6.03901118160792 -1.12978598312175 -1.91843213419671 C -5.93615163684868 -1.29882666034988 -3.30421237845430 C -6.61510603583777 -2.14118245314185 -1.14981536051972 C -6.36600883129017 -2.47947226645660 -3.89810987132981 H -5.53771977989363 -0.49561239209589 -3.91872001441279 C -7.04614938784035 -3.32345752811714 -1.74574490347436 H -6.73678046736089 -1.99744297836480 -0.08028311614234 C -6.91488941284881 -3.49691592608112 -3.11917170889178 H -6.28197914364538 -2.60269055753778 -4.97413227447828 H -7.49350108304884 -4.10110438929360 -1.13310012428904 H -7.25413831453047 -4.41639589853176 -3.58782406264283 C -6.08938152385669 1.69822908889774 -2.24283867860341 C -7.40897746237064 1.60864415373990 -2.70138904713270 C -5.32289778147800 2.81646458069620 -2.56861719247766 C -7.94983479045242 2.62753850020858 -3.47425224833631 H -8.00858630646359 0.73283652142996 -2.46543804808271 C -5.87215603225982 3.83785496315958 -3.33718051031190 H -4.30281950451830 2.90661724093561 -2.20902602201728 C -7.18318273968240 3.74768832143279 -3.78897844987356 H -8.97372645162172 2.54906887846902 -3.82864147035008 H -5.27257661466813 4.71345646819394 -3.56556026135340 H -7.61105361333065 4.54981746101233 -4.38328598976056 C -5.63321062541349 -2.54770140757841 2.39342301923965 C -7.02266574205570 -2.47559060202841 2.53202138690197 C -4.98722858399981 -3.77392127613813 2.57937779941944 C -7.75490175353475 -3.61212795325130 2.85913703641509 H -7.53165710829135 -1.52617167722937 2.38126227857485 C -5.72401034348279 -4.90896832793401 2.90218982185294 H -3.90851364372038 -3.84189071841748 2.46848233468326 C -7.10727197018265 -4.83055008383340 3.04241231161763 H -8.83403740661703 -3.54392421952630 2.96226470632570 H -5.21492730293340 -5.85802476661360 3.04394129871854 H -7.67952447862588 -5.71969031022108 3.29164727284840 C -4.06428917184057 -0.42642863727175 3.59529881831655 C -4.12562240133409 -1.19889272678606 4.75707824973403 C -3.50303318623263 0.85486068586184 3.64853815354103 C -3.62187659847223 -0.69839151244994 5.95437493200859 H -4.57252070851606 -2.18821138195445 4.73285792122569 C -2.99308824984962 1.34466357032949 4.84582123278438 H -3.48273463165841 1.47987661036635 2.76031905147787 C -3.05196775049305 0.56992998632372 6.00117880838091 H -3.67893054831887 -1.30381438570320 6.85453503035494 H -2.56302010442055 2.34160539046320 4.87531060963691 H -2.66324284335404 0.95831105865876 6.93818358160591 Ni -5.95530063388189 0.55167332311106 1.00666519771043 C -7.43702872194385 1.62396596807465 1.13631929594364 O -6.97752636483791 3.47549522145182 0.53310761257369 S -5.55992140966335 3.93151101402687 0.84323005026526 C -9.44294925515869 0.60908757120566 2.65632888816863 O -4.71863896454813 2.81488682507115 1.36077539080842 O -4.96967265555510 4.81288539356309 -0.16664461603115 C -5.80350654297791 5.04178511448521 2.35774807595407 H -10.27955923120140 0.19450015672995 3.21572572560161 F -6.55560465861156 6.10125772990355 2.04369771017607 F -6.40632017910580 4.36500311415094 3.35031898822177 F -4.61230050978839 5.47148906719551 2.80122554730033 C -7.17057760801762 1.38324989096226 2.50724958140516 H -6.29040199386666 1.78020145397660 3.01014768712510 C -8.73621137689043 1.44105304779717 0.62348516386874 H -8.96830744161735 1.72891126927344 -0.39998815134555 C -8.24008515555586 0.86189065432890 3.27478767431291 H -8.11883887274141 0.70373773212567 4.34369811443169 N -9.69076664210618 0.88757510068621 1.35148628493784 *