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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -1.24676141766873     -2.22934148907982     -0.00871546718849
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  C          -1.23785039159881     -4.45160000244291     -0.66739973624085
  C           0.07295573305448     -3.92312165818582     -0.85586641897921
  H           0.90260035379960     -1.87031360891713     -0.51371521826822
  H          -1.59575562708689     -1.26418187237696      0.33455682616011
  H          -1.56615579586343     -5.44728631527712     -0.93069658147127
  H           0.91261246897638     -4.45728800889758     -1.28091500331020
  C          -0.58146475986812     -2.24560819807505     -3.76598702332397
  C          -1.26775026933365     -3.48861514079943     -3.90269893693547
  C          -1.49877183264543     -1.28684882884688     -3.24748204009661
  H           0.46350523674846     -2.06751729016791     -3.98225346110132
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  H          -0.83620979123593     -4.42168696148121     -4.23987617373823
  C          -2.76374130077617     -1.93650616280419     -3.05245460494071
  H          -1.28329561312392     -0.25410436807950     -3.00978210512509
  H          -3.37677809540204     -4.07157898686418     -3.41265909909563
  Fe         -1.31750613926064     -2.86845296338289     -1.94672495839838
  P          -3.84926223910954     -3.40018501797440      0.19890443222657
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  C          -5.41345576085338     -4.58148345801506     -1.83737151570645
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  H          -5.84002213180989     -7.78474484142855     -2.88493662339168
  C          -4.01979199141260     -4.06784147240748      1.89117691287136
  C          -5.31805130568758     -4.19399167751289      2.39985052679060
  C          -2.92085330755900     -4.40238882397348      2.68232957286942
  C          -5.50572515095162     -4.65467546983343      3.69596509648291
  H          -6.17362321094799     -3.89874221404228      1.79610330827306
  C          -3.11948112024443     -4.86566481832477      3.98192713803943
  H          -1.91256365503797     -4.29405814245616      2.29096385336272
  C          -4.40876779982938     -4.99087186322293      4.48859076878551
  H          -6.51452696676799     -4.73747404526267      4.08940878092377
  H          -2.26288600387430     -5.12332001752228      4.59830351063015
  H          -4.56057931483282     -5.34507139329110      5.50430643250874
  C          -5.54476469323518     -1.43094806035952     -3.61295593325679
  C          -6.87457544792708     -1.21176098444435     -3.23560027783301
  C          -5.25059414450885     -1.83082710009641     -4.92034155784625
  C          -7.89572186654786     -1.38437682432541     -4.16325951067269
  H          -7.12415049531561     -0.92846199840810     -2.21585519543605
  C          -6.27920067999438     -2.00723098129070     -5.84062204542853
  H          -4.22088630397226     -2.00331598024358     -5.22054062025651
  C          -7.60103858050097     -1.78423819245647     -5.46367787452265
  H          -8.92369995266836     -1.21865760880022     -3.85605573818725
  H          -6.04591675968843     -2.31933169704160     -6.85471483658122
  H          -8.40236875856154     -1.92758827150595     -6.18316153664735
  C          -3.83739703847413      0.62524487696493     -2.52209125010336
  C          -4.08466947286539      1.31887402548264     -3.70902992984091
  C          -3.22825873147267      1.28962944913081     -1.45336276100943
  C          -3.72397355153332      2.65761679936528     -3.82292214468714
  H          -4.56856430174161      0.81536423609665     -4.54088000453412
  C          -2.86202685535224      2.62621785245774     -1.57393874966148
  H          -3.05683432864335      0.75851226971344     -0.51989788803399
  C          -3.11042574374921      3.31262842737978     -2.75884949073550
  H          -3.92843141031752      3.19182476742084     -4.74626414625175
  H          -2.39138974197462      3.13360823253778     -0.73671826953236
  H          -2.83395596269603      4.35911843407930     -2.85034636066438
  Ni         -4.72201419143442     -1.49506078886286     -0.19291745576704
  C          -4.84722189485006     -0.81810644681165      1.54423634938932
  C          -5.50014703394919      0.14321848850105      0.92040537617058
  C          -4.42593321371937     -0.94269061727310      2.95925681650508
  O          -8.18860801133867     -2.08277268579174      1.90705430564416
  C          -5.93402738638495      1.50823097038401      1.40492119304790
  H          -5.87068251628899     -0.04731811340178     -0.13501774141938
  C          -5.53191411988666     -0.54680741743867      3.94893279567980
  H          -3.54526025614330     -0.29362866438003      3.10310775931824
  H          -4.08659317339601     -1.95910683489721      3.17689397096439
  S          -8.11905907901239     -1.89678345610349      0.44374462286732
  C          -6.72837108612327      1.40859233495220      2.71186770600296
  H          -6.54879257783343      1.98489244707076      0.63580396636716
  H          -5.04555729567265      2.14064851470211      1.55444525957854
  C          -5.92273140552444      0.93614703805442      3.92883146993175
  H          -5.17979188674375     -0.80181585077398      4.95740282286499
  H          -6.41702776027063     -1.16334291560908      3.74773978871549
  O          -6.94445366521839     -2.56572486751051     -0.21310065802182
  O          -8.38286888883149     -0.53228813267734     -0.07343721699078
  C          -9.56162083599748     -2.92165248395758     -0.22806464408212
  H          -7.58337670146123      0.73999097474208      2.55188998176379
  H          -7.13325557115934      2.40642969133403      2.92777503476403
  H          -5.01691427564273      1.55533327885774      4.03086313719690
  H          -6.52670453900072      1.13346676361271      4.82378502883066
  F          -9.43991356162980     -4.21180165997444      0.12923617366445
  F         -10.73374590620792     -2.46244617528796      0.23735297425618
  F          -9.59359700674770     -2.86377617572888     -1.57614850679020
*

