! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.52562309315601 0.41023870908792 0.08681737860780 C -2.93221356957853 0.63532185300127 0.07739044246704 C -3.54562435071773 -0.31821152584144 0.96624474581084 C -2.49440678580673 -1.13028266872173 1.51439080257884 C -1.25697160080010 -0.67897269083243 0.96768983558149 H -0.79695671452185 0.94280058826528 -0.50936238537938 H -3.45940674798098 1.36679831300630 -0.52115705367546 H -2.62732273676850 -1.97577561676842 2.17486639201654 H -0.28685504461815 -1.11976026935387 1.15575388670588 C -1.55764772397792 -2.34862287789835 -1.96834361975669 C -2.25551071019339 -3.22555128280360 -1.08640502696209 C -2.50615842303304 -1.46467421260605 -2.56094953741720 H -0.48778542804910 -2.32678502757645 -2.12858544871119 C -3.63841144962774 -2.88111275317288 -1.12099187927601 H -1.81058199860592 -3.98775252469303 -0.46062870765398 C -3.80572632281496 -1.78787313266094 -2.04183867818696 H -2.28883877390760 -0.65884619616104 -3.24848590752616 H -4.42309184780614 -3.33948284762402 -0.53405599391216 Fe -2.55135347922582 -1.27150236592739 -0.52139143007478 P -5.34270666176290 -0.47832187844131 1.12325298660837 P -5.39501856625415 -0.97232335529181 -2.40685155318964 C -5.65331528004881 -2.13397755897116 1.84162510717978 C -5.17125728814211 -2.49549470445991 3.10434914158098 C -6.44574632430439 -3.03197778891213 1.12173060868295 C -5.44553997681646 -3.75701559424228 3.61829693727273 H -4.60130164609197 -1.78060681811902 3.69298759245264 C -6.72579836581495 -4.29167820559176 1.64394378190720 H -6.86064738667873 -2.73836685248066 0.15774450424845 C -6.21793395348440 -4.65744619632147 2.88586947288040 H -5.06802696201992 -4.03463758038301 4.59827501184494 H -7.35377139051903 -4.97626163721719 1.08257824639916 H -6.43883173929258 -5.63928334063140 3.29482275447161 C -5.78138474654632 0.64186884389439 2.51087761475872 C -7.01259618948626 0.45987276795137 3.15201013325178 C -4.97960396647253 1.72932279350816 2.86155639006907 C -7.43048738359208 1.35290153462121 4.13066835670341 H -7.63956125654986 -0.39157500760472 2.89576893532555 C -5.40363290539896 2.62221390788929 3.84260456477951 H -4.01888395998572 1.87549592687639 2.37520203668635 C -6.62831876435409 2.43881839297234 4.47608977607230 H -8.38490163805694 1.19910906832657 4.62585237576917 H -4.77018668738594 3.46190973101266 4.11406870721241 H -6.95640378407941 3.13645076409965 5.24111313225137 C -6.20777825891434 -2.17091082518857 -3.53531279344018 C -7.37675139545225 -1.76698593296651 -4.19043140602329 C -5.71642075979553 -3.46343388806813 -3.73444289229127 C -8.04546375603388 -2.65153043775930 -5.02483675706920 H -7.77230872531796 -0.76845044608355 -4.03582298429132 C -6.39326678598429 -4.34447992822762 -4.57418810531985 H -4.80425416218835 -3.78688770082639 -3.24321355018990 C -7.55887715469249 -3.94237376400153 -5.21613278680929 H -8.96327621416835 -2.33502535136685 -5.51067683230874 H -6.00515227898316 -5.34814273722762 -4.72282785703248 H -8.09213704541343 -4.63452239121709 -5.86150119650338 C -4.87930357121546 0.38195066075496 -3.53757254659440 C -4.45120838468085 0.11170039608346 -4.84022047889323 C -4.90828323211525 1.70179163686579 -3.08469728229594 C -4.03937471758043 1.14957546875158 -5.66862412640865 H -4.45080552277120 -0.91195145187455 -5.20635420081572 C -4.49373250065799 2.73913526284468 -3.91396837592868 H -5.28473613887661 1.91551867474838 -2.08551322929815 C -4.05665860745489 2.46354716445652 -5.20583147802872 H -3.71178498298091 0.93309742930431 -6.68140414649753 H -4.52653041700592 3.76366067365928 -3.55458521810394 H -3.74084604922144 3.27311927343321 -5.85777676151096 Ni -6.49712720683715 -0.14639000876697 -0.73222057711359 C -8.39100996859687 2.58554994345342 -2.54314668484580 C -7.92638825348168 0.60347023882457 -1.57270988576259 C -8.13067474414793 1.06955436200329 -0.23430881718239 H -8.59618185155983 3.13177505875704 -3.46161969430680 C -8.30169875238763 2.46270665562871 -0.14782324498297 H -8.47892424893886 2.91374172914291 0.82563664116220 C -8.37104151432058 3.23148542944549 -1.29991035224110 H -8.53896736393030 4.30188995079373 -1.24647160633359 H -8.40887695344358 0.44121804706477 0.60675167432684 O -8.79578914935350 -1.31162992561005 -1.59652374590342 S -10.28821073398372 -1.39647062727782 -1.27427118117717 O -11.02033755346789 -2.26215843225123 -2.20422326338371 O -10.87497910781627 -0.10555429488974 -0.88269772406438 C -10.23658777784769 -2.38271665987546 0.34255003773261 F -9.65691459510478 -3.58346228646492 0.16295712697886 F -9.52075864389957 -1.71810283029167 1.28451269991260 F -11.46997035507942 -2.57581301443023 0.82489638148863 N -8.17652472996715 1.27567981544661 -2.65418961910482 *