! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene)

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
  C          -1.50736784340432      0.24910884021688      0.28133290405692
  C          -2.89163200902280      0.54705042207757      0.12087228264466
  C          -3.64541807276818     -0.32571649219429      0.98296102410392
  C          -2.70071364346850     -1.16052652405843      1.67355285061252
  C          -1.39069345446847     -0.80359390107822      1.23668565498020
  H          -0.69364405249422      0.71012551458798     -0.26215697865581
  H          -3.31782754614633      1.27681405717191     -0.55586751690259
  H          -2.94667740930975     -1.95917628461706      2.35931487609756
  H          -0.47124937771844     -1.28502666190063      1.54283897846633
  C          -1.51381110333734     -2.62523216252659     -1.63895748735044
  C          -2.34744683440212     -3.40447541271871     -0.78496297879370
  C          -2.33975468449322     -1.71418921021436     -2.35916093957510
  H          -0.43534395312952     -2.68361646863991     -1.70193326548786
  C          -3.69458348000277     -2.97353535016467     -0.96267053561386
  H          -2.01675195647287     -4.15867981904528     -0.08357269973022
  C          -3.70216446247957     -1.92440654132013     -1.94992075107022
  H          -2.00179587781471     -0.96285391152599     -3.05909365299359
  H          -4.55036017025949     -3.33561026545638     -0.40886753364497
  Fe         -2.56195045044962     -1.40683086877785     -0.34668674951238
  P          -5.46458101978724     -0.32597371423855      1.04166460556255
  P          -5.14544085015781     -0.90851435143158     -2.39323963937651
  C          -5.93273680558071     -1.97093940628273      1.69529402974062
  C          -5.56771095047842     -2.37039596510618      2.98517935807794
  C          -6.68781774600510     -2.82812078365319      0.89449129073884
  C          -5.91685623276818     -3.63438164170356      3.44534191169328
  H          -5.03392092333127     -1.68298276289160      3.63675554263627
  C          -7.04111727547519     -4.09056128081865      1.36061590923585
  H          -7.02014688698816     -2.49564027171095     -0.08596287761377
  C          -6.64715081664342     -4.49768326666589      2.63067653749984
  H          -5.63333582157968     -3.94087549899707      4.44811634772542
  H          -7.64572538220724     -4.74173630435235      0.73712614809611
  H          -6.92984715442542     -5.47997936583863      2.99834107646211
  C          -5.82631576393271      0.77777911418921      2.46153566176149
  C          -7.08598212945776      0.70091605008861      3.06761133174111
  C          -4.90145319424569      1.72661319511449      2.90309845025482
  C          -7.40405137104942      1.56162061628355      4.11180711474611
  H          -7.82414296157242     -0.00944889094429      2.70450069715703
  C          -5.23097291482312      2.58871649058761      3.94588369510080
  H          -3.91910954247192      1.78730636799775      2.44262414998699
  C          -6.48041349377240      2.50713059740712      4.55225933193431
  H          -8.38443868446582      1.49621301589695      4.57472429418416
  H          -4.50490015280983      3.32104296337160      4.28727741255832
  H          -6.73516829517416      3.17927602706270      5.36676359955092
  C          -6.24150553423590     -2.01869834690395     -3.36452781526114
  C          -7.17991489944669     -1.42883735532194     -4.21988369556051
  C          -6.25440507536989     -3.40298010621207     -3.18576370119752
  C          -8.11539820050179     -2.21261909341083     -4.88108363502985
  H          -7.17519252786027     -0.35159689431802     -4.36962338785486
  C          -7.19669112430390     -4.18386995541642     -3.84988895423608
  H          -5.52715192908484     -3.87944804551979     -2.53619773788166
  C          -8.13066648887059     -3.59244343001688     -4.69226155461948
  H          -8.84208191052479     -1.74364020223982     -5.53771147351068
  H          -7.19973401275980     -5.25995931987980     -3.70275562939523
  H          -8.87183117372134     -4.20286760122712     -5.19933173703854
  C          -4.46457215054664      0.21243005276970     -3.67748510501927
  C          -3.96387416889025     -0.28521323998041     -4.88479105244689
  C          -4.46924421447290      1.58896148872566     -3.44929579309203
  C          -3.46075536744851      0.58713031718028     -5.84203056970423
  H          -3.97917435672690     -1.35561473779667     -5.07557065124162
  C          -3.96186862878525      2.46132572228811     -4.40873357141202
  H          -4.89459726305754      1.97065791995382     -2.52268082773979
  C          -3.45594680435248      1.96078001985214     -5.60349685702103
  H          -3.07692945832942      0.19648386137322     -6.78004831936275
  H          -3.97119516876051      3.53186405993871     -4.22560743162340
  H          -3.06546136339230      2.64031659882460     -6.35563857174042
  Ni         -6.30401342570112      0.19134848538971     -0.86969471510793
  C          -7.89662248772520      1.23482385157116     -1.76168166884516
  C          -8.26308056529974      2.47963169243267     -2.54787531496281
  C          -7.51429381444635      1.46663045537508     -0.48106412825256
  H          -8.24996387005889      0.26245283816557     -2.11026836711066
  C          -9.32991618825731      3.29863156635930     -1.77359965386688
  H          -7.36490278896897      3.09470816180026     -2.69134431594351
  H          -8.63423205879378      2.21738563377942     -3.54319531386720
  C          -7.79473368358640      2.71955381651499      0.23254806149333
  O          -8.93957614886378     -0.23381495600827      0.67756269930998
  C          -9.14546848393136      3.29696714758675     -0.23599096630711
  H          -9.31326352844083      4.32421138611057     -2.16155520480670
  H         -10.31196817292638      2.87660390442529     -2.00095907830299
  H          -6.95869925210035      3.40757074589728      0.02115746284089
  H          -7.77474002373329      2.56545492213086      1.31790617561823
  S         -10.32019064776561     -0.46962593819768      0.12796139691309
  H          -9.26337740372731      4.30873637688532      0.16794584103968
  H          -9.92890460645205      2.67576622795052      0.20722959342051
  O         -10.66657608342995      0.39990752405064     -1.01878160565738
  O         -11.35403939974266     -0.68142282739671      1.15148999059795
  C         -10.12940191525128     -2.16501561834368     -0.69539071234914
  F         -11.23286165168086     -2.50363644114140     -1.37753045598401
  F          -9.88281279353456     -3.13247284298236      0.20905504694393
  F          -9.09047043329366     -2.15741171819803     -1.57350315591048
*

