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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -2.74324549826164      0.16258530170397      0.09805961277129
  C          -3.63745135236014     -0.71549449293301      0.80316610566729
  C          -2.85473412130597     -1.80806794085693      1.30640466698949
  C          -1.49924264195198     -1.60569844514436      0.91058255696478
  H          -0.54444048287192      0.02460119916252     -0.29593307770958
  H          -3.02642201079385      1.07005982938589     -0.41927731054346
  H          -3.24297059061544     -2.65621262373282      1.85421508921347
  H          -0.67646727590547     -2.28216952172543      1.10142135422364
  C          -1.82284239209811     -2.65063798764957     -2.31888733681987
  C          -2.68190248701791     -3.55135033448706     -1.62217110631133
  C          -2.60443988915920     -1.54613209488677     -2.77077457569767
  H          -0.75347442216982     -2.76029813348997     -2.44323037724600
  C          -3.99792548054425     -3.00309378151586     -1.63430412717033
  H          -2.38119774425058     -4.46640957374051     -1.12965125603040
  C          -3.96168597108072     -1.75441502098393     -2.34939549599371
  H          -2.23098966860464     -0.67200696450665     -3.28594921656419
  H          -4.87098234606618     -3.42730768034907     -1.15699588552991
  Fe         -2.72677532086428     -1.69397744156236     -0.73717225796918
  P          -5.43883325902583     -0.43664242487392      0.98196044836141
  P          -5.41456180542982     -0.66647680422859     -2.49627702294413
  C          -5.89088199504981     -1.88520481043692      2.03592004556257
  C          -5.70638967267883     -1.91346886889260      3.41974019646779
  C          -6.43736824036163     -3.00415912381071      1.40074320162337
  C          -6.05441113586307     -3.04639713525000      4.15005165751257
  H          -5.29844821013150     -1.04567411694266      3.93071721461922
  C          -6.77560129412859     -4.13956727975729      2.12869041605316
  H          -6.61519914774196     -2.96472694816515      0.32708068299199
  C          -6.58397098463292     -4.16211723778750      3.50756628190073
  H          -5.91370686073796     -3.05521412508263      5.22725608399970
  H          -7.20105908242093     -5.00092313173079      1.62138954215891
  H          -6.85629984061272     -5.04334546255665      4.08144538206229
  C          -5.41726121633817      0.95997209577599      2.19043570613059
  C          -6.57893986127927      1.71992116120251      2.35201533871359
  C          -4.28763460611349      1.27276158050530      2.95548525153233
  C          -6.61674813737018      2.76404694159494      3.27058766306999
  H          -7.45137813344587      1.50500261478840      1.74536333504224
  C          -4.32795703134198      2.31976233507280      3.87111303898242
  H          -3.37281663444147      0.69940672906214      2.83465035076007
  C          -5.49208744391261      3.06609213767531      4.03244876534925
  H          -7.52686380478961      3.34676623203337      3.38046416407478
  H          -3.44459099566583      2.55335213431108      4.45895746054002
  H          -5.51939360809845      3.88536520882711      4.74543268227384
  C          -6.17362275820294     -1.24451324564781     -4.07188319752292
  C          -7.05058986420942     -0.38711741562597     -4.74759699181718
  C          -5.99992491022458     -2.54728215307222     -4.54421846651047
  C          -7.74323692823839     -0.82820569190422     -5.86788131950911
  H          -7.18442132861260      0.63377319625923     -4.39809120915927
  C          -6.69794296994613     -2.98709046400889     -5.66642790222541
  H          -5.31323076837025     -3.22101671022554     -4.03916898424177
  C          -7.57367173154293     -2.13273140506758     -6.32783041788285
  H          -8.41966046439309     -0.15174851728543     -6.38261208301281
  H          -6.55217821418402     -4.00208999891745     -6.02544197986630
  H          -8.11883439764287     -2.47815600470148     -7.20144526559305
  C          -4.71228721846537      0.95507359162068     -3.01228557140318
  C          -4.04376107160344      1.12030163714781     -4.22949820604193
  C          -4.89736678696467      2.06021871327109     -2.17802023952572
  C          -3.53960136474287      2.36561483133327     -4.58747586266680
  H          -3.93772407125446      0.27517236817544     -4.90529509896546
  C          -4.39705491865611      3.30783112574894     -2.53995891063928
  H          -5.45120687147864      1.93808613062044     -1.24761432564326
  C          -3.71189788906198      3.45960052100803     -3.74139737881155
  H          -3.02064835656268      2.48645110638140     -5.53421940664471
  H          -4.55289710785806      4.16102641444536     -1.88608324123284
  H          -3.32369550440172      4.43320152979598     -4.02713766057894
  Ni         -6.70750025250648     -0.43218317625395     -0.78277952472816
  C          -8.81554494231916      3.40110095672102     -1.80753890306232
  S          -9.89556678511476      2.27634622485348     -0.72582596178657
  F          -9.59465909398496      4.33284613658477     -2.36457068971862
  F          -7.87632283820322      3.99676248999673     -1.06779707266230
  F          -8.22396548374918      2.69057008225538     -2.77569747370128
  O          -8.69199994790971      1.36759565269723     -0.12266390383038
  O         -10.77371677931365      1.54084156985783     -1.63102159927152
  O         -10.40598293248083      3.13005741369271      0.34001883098306
  C          -8.59317013225614     -0.09948926033972     -0.29389060273006
  C          -8.48319402337009     -0.56564381435186     -1.61989236531135
  C          -9.30735639348690     -0.82796101520547      0.81503191239687
  C          -8.95418496150215     -1.96332296211810     -1.96979049819431
  H          -8.59879313857812      0.15737314030820     -2.42669942674571
  C         -10.78915235441193     -1.12654695309204      0.53304067738995
  C         -10.48452195952628     -2.10372009574332     -1.86812753260359
  C         -11.01049287796704     -2.29118120385031     -0.43982431963404
  H         -12.08813356307147     -2.49654813703860     -0.49230839195573
  H         -10.54767675141345     -3.19474964993857     -0.01199876736519
  H         -10.95389434621595     -1.22129222642327     -2.32293002049550
  H         -10.79851534607637     -2.97301625427926     -2.46201891507465
  H         -11.27644913042681     -1.37878120432724      1.48439620694227
  H         -11.29152268355725     -0.22763699676011      0.15469211312771
  H          -8.62400141472587     -2.19328410994115     -2.98927544877688
  H          -8.48521810967378     -2.71523168655969     -1.31828830466024
  H          -9.19792957956873     -0.24456287413698      1.73723545441298
  H          -8.78596424495358     -1.77519335185541      1.00315895172023
*

