! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.83065320329706 0.71039071486071 -0.05678433004967 C -3.25261510401009 0.79918281721611 -0.04452099033693 C -3.76152788915085 -0.20055289532592 0.85804323429561 C -2.62866894885803 -0.90350656955373 1.39513545097731 C -1.44649131153333 -0.34085089269456 0.82767375046999 H -1.16573629442764 1.30535690491856 -0.66832441969239 H -3.85699308891985 1.47229197855111 -0.63824230855279 H -2.66962224201999 -1.75145811071923 2.06456589726481 H -0.43613488543035 -0.68609181496454 1.00391225998917 C -1.63727310550817 -2.04338403324159 -2.10873590522723 C -2.21820517294623 -2.98030808266951 -1.20372670161168 C -2.68720234049173 -1.26685557044460 -2.68050367677446 H -0.57992698018186 -1.91369802939955 -2.29848021650240 C -3.63035349991742 -2.77669466635881 -1.20216304253789 H -1.68193619486930 -3.68903336531213 -0.58666260751706 C -3.93324997850105 -1.71441856077257 -2.12529049256674 H -2.57323539028718 -0.44762922072381 -3.37714530063562 H -4.34484680504879 -3.30289524674891 -0.58340474724783 Fe -2.69654003955307 -1.06635139283254 -0.63735785450765 P -5.54555164257919 -0.50459485500788 1.06013982638674 P -5.59338389281412 -1.00711626358031 -2.41688260386980 C -5.63872902329573 -2.17857570819453 1.82050065956572 C -5.09714624965673 -2.45285851725230 3.08044268560301 C -6.30325028147253 -3.19350186492604 1.12786434542834 C -5.19035817340590 -3.73090913262673 3.61985668360645 H -4.61933930939150 -1.65734237109145 3.64693658537821 C -6.39817850150118 -4.47261654609907 1.66959060082750 H -6.75015507699497 -2.96949318202104 0.15974008218340 C -5.83597177694548 -4.74358265329617 2.91304587461930 H -4.76580513145901 -3.93637939030540 4.59853141069108 H -6.91814676860659 -5.25363635649271 1.12230219117519 H -5.91102523684802 -5.74015102818949 3.33888465956365 C -5.97604188568895 0.56496593251195 2.49396715868620 C -7.11367989900255 0.26095551055180 3.25148021915494 C -5.29723927495217 1.76065559040712 2.74003306727743 C -7.55883925854642 1.13418818469022 4.23618202053001 H -7.65003852011240 -0.66853028199200 3.07379040261104 C -5.74814479216362 2.63561365021600 3.72514794064626 H -4.41159714778021 2.01032826624588 2.16229977227060 C -6.88007877118332 2.32826892372644 4.47296047034688 H -8.44047025536255 0.88399731662131 4.81958284638183 H -5.20990844789879 3.56145094706017 3.90757907406717 H -7.23166942533200 3.01300187548622 5.23914505888879 C -6.40318164687359 -2.32975813799090 -3.41922859451647 C -7.61225075024927 -2.01662059368139 -4.05296381448336 C -5.89038300887912 -3.62319840814807 -3.54374784708794 C -8.28795999850091 -2.97333740240312 -4.79878656306741 H -8.01214142056304 -1.01031279865448 -3.98189112427702 C -6.57850228104664 -4.58468777725324 -4.28153743338129 H -4.94436056908345 -3.88289493486964 -3.07946451807341 C -7.77672143087211 -4.26502267302513 -4.90973606023261 H -9.21731026986864 -2.70710079452043 -5.29474444668419 H -6.16608779125509 -5.58581111335429 -4.37185645191798 H -8.30782019231225 -5.01522531966011 -5.48857975242487 C -5.21669676442126 0.27181000245633 -3.68079832978163 C -4.89977416565864 -0.05696748513537 -5.00216715808736 C -5.24674018646299 1.61328336042938 -3.29477746328192 C -4.60728071445940 0.94759983884565 -5.91751200956639 H -4.89091015176035 -1.09824250343694 -5.31451946282665 C -4.95011007710439 2.61594610473548 -4.21156041077327 H -5.53813519547038 1.87218096052298 -2.27900414859883 C -4.62958919773948 2.28357482018173 -5.52272610048163 H -4.37027620713860 0.68781980122309 -6.94546140937039 H -5.00885687347408 3.65664514889582 -3.90872924844537 H -4.42059524221036 3.06709996799419 -6.24533331022888 Ni -6.72313905356441 -0.22659752217733 -0.73097010036837 C -8.33793661711127 0.70358760680670 -0.02656904418880 C -8.43257560384079 1.53708668456757 -2.29543651635238 C -7.97654538790027 3.02523196609080 -0.64611177822443 H -7.77633519162007 4.06453199204661 -0.40048327145629 C -8.06467885818836 2.06902649016971 0.32198353800649 H -7.94726752536080 2.34348712681876 1.36602876105659 H -8.79053397654341 0.05791399922902 0.72512386635672 O -8.66724463089774 1.23695265529790 -3.64684054338130 S -9.07349487751993 2.47028920468280 -4.68012522124761 O -10.33371891112000 3.07596003558896 -4.28089923475183 O -7.91595562810007 3.23564306686343 -5.11024172854228 C -9.44726936888624 1.23390380324516 -6.07588596401128 F -10.43477185885728 0.40690933473479 -5.72422570761149 F -8.35956063880754 0.52287507220771 -6.37699423788311 F -9.82346075702019 1.94253766780528 -7.14381886506408 N -8.17646652331010 2.76204567540172 -1.98265365526614 C -8.50345055273660 0.40679641632810 -1.43244254547512 H -9.05228051526419 -0.46833821908567 -1.77599005526278 *