! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.53780554035352 -1.50383246112605 0.03313381699651 C -2.54790808339788 -0.49747564905815 -0.00663817695625 C -3.69783851416763 -1.00184217518269 0.69970000454932 C -3.38141267486699 -2.32451140617791 1.15918490122726 C -2.05391007804586 -2.62894732030128 0.74249070652016 H -0.56488408429135 -1.43758322077984 -0.43543730021809 H -2.47285008674749 0.46558704918232 -0.49356893673986 H -4.05557235873949 -2.98073040964778 1.69265951416245 H -1.54276481408512 -3.56851284537457 0.90420389981077 C -2.75445661550371 -3.34340708672266 -2.52187519850067 C -3.86255005971817 -3.92088984604623 -1.83518626371698 C -3.10886244017542 -2.01736639270011 -2.90618921435257 H -1.79065917817868 -3.80830857063712 -2.68320046798649 C -4.91374230273871 -2.96527814387088 -1.78790305035875 H -3.89327888421940 -4.90477025630532 -1.38693172962344 C -4.45562618190742 -1.77624986933228 -2.45420122770643 H -2.46180977707400 -1.30809049803749 -3.40201169581474 H -5.88954524593818 -3.10671249350349 -1.33911120811261 Fe -3.23894499406673 -2.19349707122533 -0.88623775786591 P -5.31896761563354 -0.19624386196665 0.85767727314905 P -5.44175694727091 -0.26312510343828 -2.59277484857209 C -6.11094436552027 -1.17284996472658 2.19415749047759 C -5.91659794147247 -0.87945194361342 3.54708743294954 C -6.90272294264395 -2.26264387681488 1.82309121664403 C -6.51255465553988 -1.67724632855369 4.51773529880673 H -5.30929079176308 -0.02855791725224 3.84252081819433 C -7.49165952913208 -3.05904736588287 2.80062503152018 H -7.07744937239245 -2.50883976670546 0.77787623154321 C -7.29811034904548 -2.76704350568735 4.14703513380973 H -6.36542846034679 -1.44405008369690 5.56846538141668 H -8.10669574024927 -3.89895739967706 2.49178914390917 H -7.76413880799731 -3.38343563075288 4.91071720866982 C -4.94859964367971 1.41363934760696 1.65700703152574 C -5.94771206884592 2.39289039802424 1.63328048897882 C -3.73095042463617 1.68966095055165 2.28292990127008 C -5.73499354700499 3.62695852551480 2.23582467323568 H -6.89447546496252 2.18657003966723 1.13566263359675 C -3.51892277114628 2.93011201080555 2.87852558228775 H -2.94934075536328 0.93567868912671 2.30466124262360 C -4.51788702605392 3.89863688474313 2.85663360803517 H -6.51768174538612 4.37956112046128 2.21543110865928 H -2.56932587511933 3.13808589351466 3.36321318945501 H -4.34875149611439 4.86543376157842 3.32197450294232 C -6.10657014943523 -0.28349255234799 -4.29555683686839 C -6.50542875744605 0.92690929445828 -4.87182731627619 C -6.21642997858358 -1.46888502347243 -5.02106903397237 C -7.01315096415015 0.94905064490753 -6.16385113315221 H -6.41243463231340 1.85420939289618 -4.31088580621983 C -6.72868206373062 -1.44004331991172 -6.31452248212969 H -5.93124339334396 -2.41240789153885 -4.57019020485589 C -7.12800145235682 -0.23700829483205 -6.88615227601432 H -7.32145062890435 1.89170683558758 -6.60673923571563 H -6.82451111909593 -2.36787110649489 -6.87012688944541 H -7.53065580008185 -0.22136164504616 -7.89493414796287 C -4.22854044801016 1.11563769205760 -2.72208131916272 C -3.35399437313567 1.18518888569554 -3.81299804492991 C -4.18846202376410 2.11745021741483 -1.75259122720592 C -2.41916951589432 2.21017880856770 -3.89380908439845 H -3.42376755958441 0.45275503321526 -4.61261445234816 C -3.25650412512521 3.14822931708149 -1.83854451839714 H -4.89551803009298 2.09363987638707 -0.92912256211242 C -2.36230787739500 3.18868949230266 -2.90271292751987 H -1.74131748531108 2.25401091424132 -4.74143489440743 H -3.23883889098788 3.91936079586676 -1.07373150299375 H -1.63352985385574 3.99113914147278 -2.97281897889409 Ni -6.69827800774243 -0.03444497305320 -0.89949795926199 C -8.26926600425044 0.09537025206591 -1.77856883083885 C -8.89671665842537 -0.14522855425571 -0.61535890674271 C -9.19707971768105 0.35075613372089 -2.91610368356495 O -7.81545225949069 -2.72475955944150 -3.00632915375205 C -10.39223738269605 0.04140502260234 -0.76394617719220 H -8.46428525890999 -0.57367741375173 0.30073733946802 C -10.52462226894498 0.67572451096610 -2.17312874739874 H -9.27010756521738 -0.57291554760024 -3.50552403291539 H -8.87982200493597 1.15429476999414 -3.58576185497254 S -8.69538999186152 -3.41960542539114 -2.02812802666054 H -10.85016446541310 -0.95497658176173 -0.72532123229551 H -10.83366899975367 0.65794577392101 0.02726179079118 H -11.39855257987604 0.30012036208456 -2.71201244388804 H -10.62485976760571 1.76287744443419 -2.07899468085937 O -10.09395920058503 -2.94660118651494 -1.98105978109538 O -8.04953674058376 -3.66199182521852 -0.70592993921321 C -8.82113886663375 -5.16367872735612 -2.74932404081310 F -7.59685289057286 -5.72247030353635 -2.85272868032736 F -9.57625742714211 -5.95821089243225 -1.97136980002216 F -9.36798356754265 -5.13697699396356 -3.97813167390410 *