! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.81724631540851 1.38518924849622 -1.15104029016650 C -3.12950142131391 1.49382230138368 -0.60690502634178 C -4.00547540616025 0.65651630795420 -1.38408923290239 C -3.20806643368305 0.03127335199632 -2.40364311843312 C -1.86432187061062 0.48305581277739 -2.25466961489256 H -0.93119268701964 1.86920757079383 -0.76222302042150 H -3.42694361273178 2.07895086569926 0.25198244040370 H -3.55491354519877 -0.69940465822923 -3.12079891396828 H -1.01959394834003 0.15674604063199 -2.84709980485354 C -1.02959154519870 -1.50867257066603 0.39672504890345 C -1.78480233148477 -2.36251839669876 -0.46207909611129 C -1.91957290239486 -0.94356165033939 1.35701538013763 H 0.02778197072664 -1.29534541656528 0.31277260636092 C -3.14867636177161 -2.32003457033490 -0.04441978266360 H -1.40170834514486 -2.91258656464638 -1.31136439582748 C -3.23761109146585 -1.44349110056009 1.09374778072984 H -1.66407381306656 -0.23456705319124 2.13312639936652 H -3.97593627214766 -2.84244662852525 -0.50711418565506 Fe -2.51998902976899 -0.45026985945937 -0.54275926697856 P -5.77151562339631 0.42358763672015 -1.00802575247967 P -4.76838647246966 -0.98221719613957 1.97627653017100 C -6.20683367474354 -1.11548344617940 -1.91590862192645 C -6.16344853425956 -1.18198747987221 -3.31302201467340 C -6.59929135391204 -2.24216996159133 -1.19213109781191 C -6.47390798745497 -2.36898788696256 -3.96664954775796 H -5.90326643182037 -0.29710352372625 -3.88855412879509 C -6.90952244980493 -3.43086919033691 -1.84729520285401 H -6.66904751853736 -2.18277453137714 -0.10925336103333 C -6.84079601718556 -3.49722212648558 -3.23488622535802 H -6.43701528765417 -2.41234908017032 -5.05153722039923 H -7.21187488794329 -4.29947895398872 -1.26896789669502 H -7.08560776297194 -4.42210153119680 -3.74962653140169 C -6.59059416954381 1.71320063722325 -2.02485833781453 C -7.90902586103963 1.51429830066298 -2.45056377174470 C -5.97000991362931 2.93872369616520 -2.26996214782100 C -8.58972569923889 2.52658449230130 -3.11437805388042 H -8.39849970884306 0.55972713643222 -2.27266384080500 C -6.65844325769262 3.95167354529086 -2.93003529600828 H -4.95207582028880 3.11134581141017 -1.93284502299251 C -7.96698460193356 3.75007242692432 -3.35187878896100 H -9.61151241405078 2.36170093402304 -3.44490052650884 H -6.17120757543539 4.90728357902648 -3.09701916756527 H -8.50439379817107 4.54494608527751 -3.86066578912778 C -5.46489367698731 -2.64240557351395 2.37337880188441 C -6.84773712175201 -2.75075996632610 2.55242816648935 C -4.67241278173847 -3.79007640464270 2.48263312811728 C -7.42473872005488 -3.97949766276033 2.85621312195063 H -7.47731824906383 -1.87048642306350 2.44557363249062 C -5.25303976446367 -5.01817387552883 2.78312051343494 H -3.60075352766489 -3.72737050106336 2.31502433614791 C -6.62883035345572 -5.11534205133807 2.97323018473986 H -8.50025585558006 -4.04777322156466 2.99292487032634 H -4.62798974360643 -5.90302219338559 2.86410957469418 H -7.07982229605028 -6.07619159079454 3.20474954254992 C -4.09795464026753 -0.37130459474354 3.57886145312130 C -3.50755339532823 -1.21836276241573 4.52133436077570 C -4.16868104830302 1.00098826829612 3.83248251822222 C -2.99122227884923 -0.69611485327627 5.70143665310826 H -3.45956132210314 -2.28831935715478 4.34000379273121 C -3.64282532706194 1.51984605268156 5.01292256104145 H -4.64539729222482 1.66030089891608 3.11253267661769 C -3.05544466517150 0.67411331916179 5.94772495186448 H -2.54028144995524 -1.36074941956607 6.43296656549121 H -3.70363910872413 2.58796231019478 5.20112820641543 H -2.65270103391275 1.07896620533142 6.87201269065152 Ni -6.23139936613261 0.41296427043697 1.09908387215245 C -7.85891273104993 1.37380272769798 1.31475862936844 C -9.18145438376325 0.97930892069186 0.93289996591402 O -7.79158158338448 2.98365730639651 0.95844736353994 C -8.11240169290160 0.39809489969948 3.43680501620855 C -9.93260282751019 0.32433229515656 1.86980351082345 H -9.54907442784814 1.19900740224573 -0.06361334943231 S -6.50548504906735 3.86163489990172 1.14813860112361 H -7.63394706217880 0.17119820390248 4.38832378631676 C -9.41522858084683 0.06953105190368 3.16796999130758 H -10.93564044009845 -0.00943834960680 1.61734280442276 O -5.27982843836872 3.05147866014912 1.22797454677885 O -6.57099107977344 5.02443954995044 0.26998806908132 C -6.75168127288860 4.56924963740490 2.89485246002643 H -10.03148429685574 -0.39191707995710 3.93206415140732 F -7.96243884314983 5.12216336263958 3.00423769724426 F -6.61643832907380 3.62217399198118 3.82835322457443 F -5.81921921906427 5.51045240206490 3.10108038553906 N -7.34351893951838 1.03923883994949 2.51359887829462 *