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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -1.44492242971815     -0.87385404665466      0.93919723055176
  H          -0.82318538135576      0.72268287056245     -0.50649352653216
  H          -3.45687839109708      1.28947295074729     -0.64937529144088
  H          -2.94294137771497     -2.09032447386024      2.07521187486523
  H          -0.51144462879346     -1.36915411222075      1.17250686671922
  C          -1.69439903661191     -2.54749740390785     -1.99422171721202
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  C          -6.73816955593147     -2.92442043156286      0.90271427000409
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  H          -7.08349703125948     -2.62065532138197     -0.08588826060852
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  H          -6.95165561929048     -5.49837475596855      3.10581535617734
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  C          -7.10500234347612      0.56955029034792      3.00437135646318
  C          -5.09627536750439      1.83147791713322      2.57714469304295
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  H          -4.84122710479600      3.61449048342306      3.74661010374783
  H          -6.97371147234677      3.32643442513544      4.98462510313529
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  H          -6.72047894839601     -0.07079336868203     -5.12945745358146
  C          -7.24976058572946     -3.85366702440896     -4.53647083729493
  H          -5.92870898941483     -3.63782749450913     -2.86202681255975
  C          -7.89556354589089     -3.22058217653938     -5.59366713363750
  H          -8.19551810594523     -1.35772499137735     -6.62764922576539
  H          -7.39634409545243     -4.91664203733739     -4.36677486709485
  H          -8.55576624805754     -3.78302537605340     -6.24694983291813
  C          -4.65177568114894      0.63324311044322     -3.58120904466604
  C          -3.97056840000589      0.43887524059048     -4.78789998390592
  C          -4.83477298312739      1.93131213642121     -3.10051461063501
  C          -3.45848165412483      1.52663271984709     -5.48546596687300
  H          -3.85502550921656     -0.56621589251644     -5.18630472237192
  C          -4.32185022332443      3.02023537751616     -3.80065333685331
  H          -5.40303308584781      2.08348567720232     -2.18387723257632
  C          -3.62916474645761      2.81834956788456     -4.98975735376168
  H          -2.93031464617043      1.36815001602983     -6.42152455741571
  H          -4.47347399980389      4.02622751346259     -3.41990753551989
  H          -3.23088274473739      3.66707092850583     -5.53876995142323
  Ni         -6.58576785425401     -0.11318096610221     -0.95924849462128
  C          -8.36622368655286      2.56531694652169     -2.44754834270639
  C          -8.24193889236014      2.94908463965311     -1.08534503977150
  C          -8.47433636640891      1.24386143251200     -2.78652187658323
  C          -8.28003859720184      2.00711957231541     -0.08887370399857
  C          -8.37501214175763      0.24486666796342     -1.77450344656402
  C          -8.35858050192179      0.60917634181341     -0.38183580125222
  H          -8.75857457176349     -0.06895180438290      0.37013821938532
  H          -8.27107748045137      2.31425134076510      0.95374371791775
  H          -8.17806744027201      4.00234632904502     -0.82879271581764
  H          -8.39558012581852      3.32476416556240     -3.22319617468374
  H          -8.61261361621542      0.92451453716610     -3.81523397850645
  O          -8.82295963652177     -1.08082473584926     -2.13690847030028
  S         -10.43719979098316     -1.37397955558775     -2.23339901080922
  O         -10.73529571595271     -1.94056950466153     -3.54109623816987
  O         -11.21361248684323     -0.29666324400180     -1.63341054441734
  C         -10.45045028513904     -2.83115350235950     -1.01705879389094
  F          -9.60867978368241     -3.78510583739172     -1.42845942852171
  F         -11.68729264728966     -3.33076105747157     -0.95608182769520
  F         -10.08267597400049     -2.41972582849441      0.20146039410989
*

