! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.73763295282862 0.44700219256949 -0.19172976511609 C -3.14740946858159 0.65357932104242 -0.24891306831132 C -3.77670117809239 -0.24835127800493 0.67971355618785 C -2.73007877722473 -1.01338043047368 1.29865732669888 C -1.48141562343737 -0.58527146990770 0.75797592108864 H -1.00028119690476 0.95205106814789 -0.80130523932339 H -3.65939815149766 1.34033103037754 -0.90974669270998 H -2.87405883240900 -1.81522440407919 2.00945680236913 H -0.51280545299378 -1.00474613817575 0.99626978025702 C -1.69185501905388 -2.42556284543993 -2.08887368588264 C -2.43555112052230 -3.25507944790149 -1.19815384043402 C -2.60364759937971 -1.55283372991971 -2.75366780819172 H -0.61632014024543 -2.42494895199526 -2.20803285945185 C -3.81054718353368 -2.89237507528924 -1.30115687775904 H -2.02636887596207 -3.99578627020320 -0.52419228567671 C -3.92695580159001 -1.83431736329486 -2.27097459695360 H -2.34269445724252 -0.77394936815195 -3.45688245548558 H -4.62313654584641 -3.30516915686841 -0.71812497462561 Fe -2.72604634612643 -1.27346043596325 -0.73128874953277 P -5.58835091315046 -0.39969843125158 0.87863999996065 P -5.49558913038897 -0.97861912391670 -2.62297911846167 C -5.73893566336546 -1.88946531482391 1.94912708350098 C -5.25892365212324 -1.91389881910719 3.26238586318457 C -6.36201320540909 -3.02570346971145 1.42973936819336 C -5.38414375039068 -3.06477139654532 4.03225041350292 H -4.79792050735997 -1.02408360020405 3.68394026973979 C -6.48565641011372 -4.17868437260403 2.19996912840729 H -6.76004864646750 -2.99195438221536 0.41640906738148 C -5.99380509427922 -4.19984906978161 3.50117082970164 H -5.01050182689314 -3.07476620716085 5.05228808440249 H -6.97525668717046 -5.05591314081452 1.78677943456894 H -6.09415068735696 -5.09625356009149 4.10661452283979 C -5.95160553129490 0.96443832636624 2.06336107865045 C -7.08121451395430 0.86820937837660 2.88308538306394 C -5.19523920624885 2.13959138718788 2.08403951956061 C -7.43623208261183 1.92235452726903 3.71564926590616 H -7.69114408811320 -0.02909494416713 2.86437788268543 C -5.55877324878265 3.19623386052627 2.91402793077882 H -4.30951833860811 2.22966618974987 1.46244505345808 C -6.67937810825848 3.09101396159255 3.73163636529048 H -8.31584088832094 1.83191136050908 4.34656013039600 H -4.95929170117429 4.10213507409627 2.92342655823618 H -6.96235907385761 3.91595962190794 4.37924552239839 C -6.23745206925686 -2.04928885209493 -3.92793449818774 C -7.22412745288720 -1.51034385340811 -4.76363847587645 C -5.93126482874332 -3.40851861639768 -4.03708537918681 C -7.88230340384916 -2.30970413550335 -5.68990759139801 H -7.46095013533630 -0.45064402434786 -4.70569739816587 C -6.59538785578346 -4.20824323660374 -4.96362086403045 H -5.16104702278984 -3.84315919595717 -3.40642690787850 C -7.57261666065121 -3.66434639062564 -5.79063442416214 H -8.63824316557658 -1.87302240029600 -6.33644908077878 H -6.34067134548510 -5.26152636480894 -5.04202121787699 H -8.08785301189731 -4.28987397527942 -6.51367288900064 C -4.96864936960754 0.48323867386670 -3.61353866749805 C -4.39549250018901 0.35826189559920 -4.88329502784030 C -5.18547500830873 1.75891668260154 -3.08606945708056 C -4.02605849764313 1.49134181928874 -5.59959901738108 H -4.25183046669626 -0.62934578579070 -5.31504418004322 C -4.81449407702546 2.89285128669626 -3.80315373909084 H -5.66543059383010 1.85834134411639 -2.11408357217641 C -4.23239469872442 2.75959664057526 -5.05961879917330 H -3.58166897318083 1.38550256963624 -6.58529655669581 H -4.99156348519787 3.87822962227636 -3.38265272979769 H -3.94789713382064 3.64322559130347 -5.62394606094426 Ni -6.76932658547885 -0.50893769218648 -0.93267475301679 C -8.96583701196843 1.81648280201011 0.05848670912514 C -8.58682445353438 2.03438585389183 -1.28583220461284 C -8.72094660839449 -0.45620552656513 -0.25158540623880 H -8.95746548606385 -1.43130988785575 0.17596349678551 C -8.47240250015279 0.99266045852757 -2.17221271612779 H -8.32204118862748 1.19023845692038 -3.22899012025872 H -9.18680744325845 2.66925807085355 0.70160811040526 O -8.35600755433147 3.36619072306958 -1.69765014652881 S -9.56209579650769 4.17883371616639 -2.48640142540021 O -10.68165455838440 3.29237588960331 -2.76845867934303 O -9.69714587379734 5.48459304939915 -1.86269288474669 C -8.63781134676026 4.47184727995637 -4.12000800654009 F -8.35941018523577 3.30583380532830 -4.71023557664163 F -9.42206296008998 5.19521263207559 -4.92125259888038 F -7.50361729719384 5.13501509669915 -3.89158789009882 N -9.05424400343205 0.61106318967569 0.56010627800035 C -8.59792364740638 -0.33286246040240 -1.68358127227584 H -8.81778939373441 -1.14960033366911 -2.36935314383569 *