! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.07095170396312 -1.35543359180697 -1.01742759001629 C -2.33512198731874 -0.86888455468106 -0.57272519197050 C -3.05534155434311 -1.96310477125224 0.02467211785544 C -2.21695053966555 -3.12606700403008 -0.07167737181605 C -1.00107625434720 -2.74705663862038 -0.71397098137396 H -0.31998053673468 -0.77702610192663 -1.53881075829578 H -2.70959132567162 0.13796982890509 -0.70504898748955 H -2.48737612561588 -4.12453786872587 0.24268905782754 H -0.18664765252901 -3.41298521840743 -0.96714757429077 C -2.21582246856071 -2.90392250236446 -3.86874173966731 C -3.05458977878770 -3.87580287116038 -3.24726873863996 C -2.88113807050533 -1.64258126434082 -3.82187272281073 H -1.22483070390313 -3.08014299695220 -4.26616403731730 C -4.23972733616413 -3.21834274225891 -2.80708924544222 H -2.81580084937553 -4.91931035262661 -3.09148297568357 C -4.14436014489498 -1.82649763533387 -3.16244195994628 H -2.47663743352621 -0.70068451483896 -4.16484283975095 H -5.05676763257254 -3.67086482227475 -2.25963241751356 Fe -2.61942317813370 -2.35767580054249 -1.92623897460084 P -4.78032725869546 -1.83551858194331 0.60072105360252 P -5.41413837164139 -0.61576264647809 -2.67164838964209 C -5.20895919785489 -3.57666331897205 1.01202860473519 C -4.52902493931270 -4.28626860695778 2.00836504372187 C -6.26690574190000 -4.18918489125873 0.33748452079013 C -4.89383501983923 -5.59354589576862 2.30713573111653 H -3.72338954455070 -3.80669249800037 2.55912423521237 C -6.63605071641637 -5.49695621797899 0.64212201508436 H -6.81821181050171 -3.63300863146795 -0.41817810245578 C -5.94666157491824 -6.20068280818189 1.62364922798644 H -4.36264238390785 -6.13790591933241 3.08292299571055 H -7.47247199146423 -5.95070650732869 0.11915555195791 H -6.23581185078848 -7.21913710632241 1.86736514628568 C -4.60132469354791 -1.08913185177612 2.27690330908584 C -5.58243749357883 -1.34561876255624 3.24314744163657 C -3.58761835388025 -0.17344566593729 2.57183612892070 C -5.54462687709323 -0.70552475420777 4.47592601578549 H -6.37159922992434 -2.06424376764879 3.03591205232015 C -3.55447570159016 0.46836945884623 3.80688011133622 H -2.80934498636646 0.03004026417176 1.84226595182916 C -4.53177041504894 0.20724174266712 4.76152038177238 H -6.30845867833650 -0.92285014177564 5.21730895620193 H -2.75533361230290 1.17155712978330 4.02415605495653 H -4.50300690757920 0.70726042047154 5.72521332670919 C -6.55772016461966 -0.62970976832046 -4.11493969034553 C -7.30531792901112 0.51655474421898 -4.40810197854721 C -6.78870271707312 -1.79830996158390 -4.84499541701785 C -8.26000436997640 0.49230041225283 -5.41826606467635 H -7.14446681025309 1.43047201725697 -3.84173201006284 C -7.74730622004991 -1.81851325326795 -5.85384287257690 H -6.21494537656537 -2.69582694224217 -4.63145450082714 C -8.48558359603618 -0.67547156593495 -6.14298756483163 H -8.83189517784970 1.38981330050779 -5.63662633469208 H -7.91627408589196 -2.73318887209851 -6.41504111489125 H -9.23405004456554 -0.69316574061357 -6.92993504977033 C -4.59317815527425 1.01754668431583 -2.86235196785140 C -4.09473573592822 1.46326166075931 -4.09074136015008 C -4.50826112720218 1.85230030639950 -1.74581695572718 C -3.48663692306090 2.70957234132893 -4.18792303013872 H -4.20631094129840 0.84275192490109 -4.97644638518281 C -3.90314322159986 3.10204669851155 -1.84569405626855 H -4.93812513336728 1.52113970315450 -0.80075335130169 C -3.38460273616233 3.52763727416004 -3.06428325263407 H -3.10216322728911 3.04972200184810 -5.14535840122544 H -3.84864817686756 3.74680829488231 -0.97330913676515 H -2.91552599237468 4.50418078983319 -3.14495351592146 Ni -6.25967536606296 -0.93567017290648 -0.70177748995845 C -8.77962038960009 0.36644921439750 -1.48138797922525 C -8.25000717000339 -0.81976567902470 -0.89940153751105 C -7.84081456265242 -0.82594617021332 0.48054597346645 H -7.97630915333088 -1.70103296950990 1.11408182312008 C -8.09574018370031 1.59298782485558 0.32087604152191 H -7.99402922111839 2.58626464691764 0.75300576120781 H -9.27636459989108 0.29630729586502 -2.44932432973875 O -8.56460713442629 -2.07240600558025 -1.53448759010333 S -10.00986581453114 -2.79376604249039 -1.20726615174033 O -9.73375710025859 -4.17888218400478 -0.84629340368924 O -10.87042891041206 -1.91768164490848 -0.42460593196118 C -10.68331798874747 -2.84370905455350 -2.98474848088223 F -9.86478867644983 -3.55540142244913 -3.75928702798154 F -10.79830558697156 -1.60752550525516 -3.47068395567860 F -11.88675891746393 -3.42320827310601 -2.95848206378103 C -7.74372871281878 0.48565694193012 1.04928004060533 H -7.40347296347962 0.59417950024419 2.07596991416355 N -8.67168816511108 1.54595376171497 -0.92261495414564 *