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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  Ni         -6.65849351779904     -0.39601208038352     -0.92710365204225
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  H          -5.82110178197066      2.67331797123601     -2.25906652803942
  H          -7.84703896953760      0.23405342425651      2.10655722164740
  C          -6.38043745056289      1.82146524325070      2.24513690780415
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  S         -10.06630559090947     -0.25678839691155     -1.16346025375157
  H          -4.02134711184346      2.99084562371611     -0.89465611765883
  H          -4.68350836503173      1.61597621508169     -0.03547928618768
  C          -4.95820089403519      3.53278632686159      0.94358090055767
  C          -6.17758931649592      3.28965922915574      1.82990085289475
  H          -6.56083486525700      1.75564391965767      3.32395975883478
  H          -5.47662310043074      1.22720585902354      2.05763112130745
  C         -11.83095781219893     -0.61848334463386     -0.57770738164045
  O         -10.21869702554503      0.51463058470845     -2.41202949084315
  O          -9.44108388452549     -1.59333564000491     -1.29199723325345
  H          -4.94480254301194      4.58952585934255      0.64269530387909
  H          -4.04466779675093      3.36939411143957      1.53286653887549
  H          -7.07973649198043      3.63994922305814      1.31104889082177
  H          -6.08656327827412      3.91955554089560      2.72307017885274
  F         -11.80968392966114     -1.35442148410336      0.54826415461631
  F         -12.48962415537449     -1.30619156959844     -1.52161902474147
  F         -12.49611938504686      0.51716215043050     -0.33103162166426
*

