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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  H           0.78379914801867     -4.49941573476948     -1.31930332205855
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  H           0.38151453025959     -2.15846554345358     -3.98746415506702
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  H          -2.03917279015689     -3.79557520314867      2.34159143584211
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  H          -8.09713779027875     -1.15708142154073     -6.51405133576604
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  C          -2.77062187270596      1.13479585029596     -1.34453656601065
  C          -4.05236792994201      3.04897418096867     -2.89361168234051
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  C          -2.39413944790445      2.46868941628146     -1.25028450378147
  H          -2.28336852159319      0.39224583772274     -0.71833526296750
  C          -3.03871873236081      3.43224364675245     -2.02216603483419
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  H          -1.60622858127867      2.75896474369587     -0.56083829169798
  H          -2.75453376399300      4.47732835419475     -1.93990767433036
  Ni         -5.04111680410226     -1.69071086392745     -0.28170042149404
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  C          -5.25238530940390     -1.06556417150040      2.74603729294581
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  H          -6.90251337089398     -0.02141943727519     -0.07495392211973
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  H          -5.32062072519522     -2.07439994651314      3.16558545200973
  S          -8.17082313113505     -2.36865224098289      0.36380173052735
  C          -6.07351819362049      1.98022144104761      1.96441472904676
  H          -5.47928697759079      1.95978767202833     -0.12840938770214
  H          -4.29854474212595      1.25628512565391      0.96302375120503
  C          -5.64307793952802      1.42040787736395      3.32627824292281
  H          -5.77602432179227     -0.25692044819653      4.66354477408144
  H          -7.07859536218325     -0.20156182496153      3.47686762067242
  O          -7.22996927502352     -2.90481305138598     -0.65893877211252
  O          -9.09252135030354     -1.31841015737637     -0.09501218750048
  C          -9.27750914903536     -3.84240807907804      0.80344187440270
  H          -7.16168463588362      1.87812104154529      1.85065114456037
  H          -5.85550126486584      3.05701387889282      1.95256514355495
  H          -4.55423657622031      1.54785156362712      3.43152816719921
  H          -6.09780371691854      2.04036513666130      4.11019802480616
  F          -8.54175022209324     -4.90290087258352      1.17974969834387
  F         -10.10563863458851     -3.52164097191862      1.80474146380142
  F         -10.00488203141690     -4.18930666993858     -0.26604209031090
*

