! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -0.55985245891022 0.26843818744813 0.06488193387710 C 0.64759712930252 0.47216228098659 -0.45177003331035 C 1.64383451784694 1.54908493573987 -0.08878988873909 C -1.27705757671556 1.03739691992747 1.14328985189079 C 1.11198890082706 2.97505403403853 0.06672006479992 C -1.23352601581008 2.56812357489804 1.04419565066918 C 0.15145442771023 3.18416236985234 1.23766989603335 H 2.42625221181065 1.55223947676064 -0.85700656946348 H -1.90835779944403 2.96275475190923 1.81663154824097 H 1.00250691493528 -0.24041438897254 -1.19752481256684 H 2.14600421505654 1.24715582033049 0.84761676713199 H -1.63601334961052 2.87068666506922 0.07094828994959 H 0.60475726933177 2.79184120839340 2.16283018692947 H 0.02520215436512 4.26401625452854 1.39262891051258 H 0.61653461433223 3.27350157231759 -0.86439214367452 H 1.97668215123341 3.63902792313231 0.20267325298381 H -0.88106799357811 0.72412316063848 2.12559328189628 H -2.33720776387657 0.73862308993090 1.15696914798766 Ni -1.80689208715591 -1.00573185029662 -0.60937107189824 P -0.75285192607946 -2.42422171021248 0.59025279213349 C -0.74567636381213 -4.11985411780392 -0.07910052495699 C -1.50458082567428 -2.59311396014296 2.26239791663574 C 1.03754848980087 -2.23940605276059 0.98317789090160 C -0.70936860853763 -4.42240744122272 -1.48565675140211 C -0.72832638440071 -5.37284912785453 0.62756218370919 Fe -2.34928269678475 -5.22197849554007 -0.59307621948152 C -0.86804742993716 -3.30661707505393 3.28418904630718 C -2.74665144321605 -2.00569503432615 2.51393197070553 C 1.45281307739615 -1.42250297149611 2.03952169509317 C 1.99848736568070 -2.86666071263197 0.18932029287184 C -0.68195444682520 -5.83947497585188 -1.63601649654841 H -0.73366106639905 -3.69206863942749 -2.28375920602980 C -0.69326572770573 -6.42379638541322 -0.33529990325156 H -0.79275820902891 -5.49783457367453 1.69927034463247 C -3.92638740360931 -3.97499072153260 -0.82666089144347 C -1.47990863377961 -3.45016973225997 4.52431620458370 H 0.11721115428175 -3.73252064137872 3.11503147338569 C -3.35689585880368 -2.14904514835300 3.75625159973794 H -3.24163376449518 -1.43490452181006 1.73173836490768 C 2.80446371061728 -1.24664942398903 2.30182724618987 H 0.71697630013398 -0.92118226606333 2.66173919002798 C 3.35449153214990 -2.67504184537966 0.44524416787158 H 1.69473390685015 -3.50808253843744 -0.63248027454654 H -0.69742331866707 -6.37484899727645 -2.57584405120142 H -0.72248652686184 -7.48260496007433 -0.11425242727164 C -3.99165485639099 -5.02902503343760 -1.80161070867620 C -3.95514113866057 -4.59243168043257 0.47417406495290 P -3.68433967645903 -2.20389037404021 -1.18601259317132 C -2.72674852501098 -2.87556904169024 4.76122652050027 H -0.97769595924725 -4.00583423896709 5.31107481077829 H -4.32315699393666 -1.68657253712548 3.93558314111828 C 3.76078173094283 -1.86839513376539 1.50086555550316 H 3.11285804232036 -0.61328106554684 3.12869394755742 H 4.09244377105512 -3.16412080697644 -0.18389188566763 C -4.04838406150187 -6.27243522877178 -1.10920028385526 H -3.95624153318278 -4.89200260194434 -2.87358575817863 C -4.03355014603021 -6.00442504370248 0.29133944160678 H -3.89981957041273 -4.07647069488923 1.42320051630236 C -5.19813174135959 -1.45828917227120 -0.43894407953067 C -3.99074468736625 -2.19576208157538 -2.99204239204397 H -3.19989951121110 -2.98525378722415 5.73288350325598 H 4.81818127402977 -1.72233384178551 1.70142573454624 H -4.06400473678247 -7.25131200341329 -1.56967226611970 H -4.03663840694833 -6.74290894152789 1.08205152547534 C -5.26173372590563 -0.07010040858121 -0.26303796692604 C -6.28145242092673 -2.24684215824952 -0.03529117115950 C -5.27703702585773 -2.30408849106573 -3.52537695780399 C -2.88824180798019 -2.14537571644730 -3.84489012285705 C -6.39067815717868 0.51117232733980 0.30388481800188 H -4.43692988636588 0.55651519047226 -0.58753351145562 C -7.40656764657707 -1.65803105230639 0.53443435035346 H -6.24905904923494 -3.32433981080577 -0.16545871993204 C -5.45177000063200 -2.37712302060997 -4.90236939235532 H -6.14073541607651 -2.32292237655160 -2.86590028297135 C -3.06670235507865 -2.22644008585062 -5.22176815352926 H -1.89367267705991 -1.98740092609040 -3.43860259396511 C -7.46336675941389 -0.27889359713741 0.70730085210474 H -6.42889909350207 1.58951755333714 0.42811495226664 H -8.24120242077698 -2.28220295920780 0.84109040573088 C -4.34691237284374 -2.34644963054670 -5.75092391069553 H -6.45390647217100 -2.45070616727691 -5.31491346989792 H -2.20396533573870 -2.16167100416322 -5.87772199627925 H -8.34200873821847 0.17926643895399 1.15253792352782 H -4.48815929177152 -2.39510608237267 -6.82693563352403 O -2.57594660932301 0.41856425801852 -1.74902326779309 S -1.83655969429976 1.23559541736836 -2.82006992894146 O -0.99694398275800 0.40361025467547 -3.69506571347910 O -1.30441955935229 2.51592515145939 -2.33887564288131 C -3.33524860104934 1.75878500506737 -3.85776465893139 F -3.96926249571910 0.70743534054177 -4.39564995382814 F -2.92716703861413 2.56118787804308 -4.85138759615193 F -4.21171100336498 2.43513006440784 -3.09436634779195 *