! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.90328286151963 1.44542074633860 1.19049836646267 C -3.19849243960224 1.54508604252633 0.60499702436857 C -4.08341530162527 0.67727493837282 1.33474303552268 C -3.31388248021797 0.04785116629724 2.37162005521257 C -1.97274861606125 0.52221864297628 2.27613928305386 H -1.01233206956013 1.95013868142502 0.84119676188355 H -3.48669732407550 2.15472277122336 -0.24090629057423 H -3.68210988203302 -0.69330605902324 3.06772972419293 H -1.14303529516371 0.19899949061214 2.89108715757317 C -1.01219781923229 -1.40429630423721 -0.38085221508137 C -1.76173371950327 -2.28170519190295 0.45863668642274 C -1.89535418464785 -0.86104357250066 -1.35978211657697 H 0.03673153275747 -1.16197624808606 -0.27326475859408 C -3.11649071094460 -2.27621633775154 0.01072277940596 H -1.38247580506340 -2.82300794514631 1.31519602908010 C -3.20399652446643 -1.39758143618126 -1.12554462628189 H -1.63941583656468 -0.14586085124616 -2.12981206363340 H -3.93945311204203 -2.82236111130652 0.45327470828879 Fe -2.55323714522359 -0.39216989238566 0.52857179678457 P -5.85033199193133 0.47635750047123 0.95209734149297 P -4.74002004833541 -0.99938124526866 -2.02919104910111 C -6.31146374181543 -1.03442997099306 1.89538420107065 C -6.39701096084779 -1.02079449692776 3.29132699802164 C -6.57710874651586 -2.21869720380094 1.20683024127580 C -6.71459056097686 -2.18468122657428 3.98286328033183 H -6.22802197230770 -0.09409473328220 3.83415120590415 C -6.89259891284930 -3.38352697894259 1.89999466855351 H -6.54680710773589 -2.22288485896662 0.12071238563297 C -6.95727939916247 -3.36884924505998 3.28972158688635 H -6.78052957091938 -2.16534781496535 5.06703892839358 H -7.09764868899792 -4.29768780100135 1.34975602675070 H -7.20969946804826 -4.27484197576274 3.83354123976212 C -6.61241056067837 1.80743357691912 1.95749011395353 C -8.00870102490013 1.87437488009014 2.01209327118373 C -5.84834031588058 2.75477123495095 2.64061561086425 C -8.62702386884804 2.87501975897324 2.74866325683949 H -8.61087273849185 1.16139683742690 1.45662639208371 C -6.47544753547474 3.75772817839906 3.37330741212124 H -4.76440826564528 2.72320575419900 2.59125475941299 C -7.86252817993285 3.81948805940739 3.42964166318604 H -9.71149049200365 2.92709452780848 2.77655726162922 H -5.87383042662659 4.50002942126749 3.88950141964030 H -8.34981642588349 4.60951696618247 3.99398398577855 C -5.37351401930321 -2.68561936246601 -2.39820776461584 C -6.75453846554696 -2.88527909205037 -2.46602917546667 C -4.51401923506590 -3.77125550034539 -2.59985835419442 C -7.26999186774662 -4.14750532833764 -2.74500798353656 H -7.42709758933509 -2.04877664270126 -2.29484253096985 C -5.03217380017072 -5.03157927930666 -2.87707419869904 H -3.43847332901054 -3.63039625381334 -2.53206465045484 C -6.41019367716320 -5.22187556341099 -2.95138550012596 H -8.34583968549472 -4.29007029184689 -2.79298180682543 H -4.35747832863796 -5.86873324125014 -3.03189548638853 H -6.81175606234822 -6.20860995380354 -3.16429935209405 C -4.08861784439883 -0.39034094546613 -3.64013428358722 C -3.96813700744225 -1.19666735205331 -4.77382183583792 C -3.73121451742468 0.96121594171133 -3.71632375288928 C -3.48215753534970 -0.66041935981338 -5.96321401392041 H -4.26072173770073 -2.24153754307838 -4.73457668819291 C -3.23657952648146 1.48815037076341 -4.90419387587331 H -3.86180073901551 1.60818693727426 -2.85314557183745 C -3.11090713724528 0.67874939211499 -6.03016481639273 H -3.39676976376414 -1.29397273830330 -6.84157419735125 H -2.96455587369270 2.53867769991802 -4.95100394051115 H -2.73490445529153 1.09409879198325 -6.96080717902017 Ni -6.25647765879371 0.38112795767592 -1.18884908949591 C -7.90547685319110 1.13712251696623 -1.45456414562759 O -7.82637034887875 3.03144864621900 -1.04153489072866 C -8.32468747089696 0.10030545398302 -3.58027389423388 C -9.84497882907063 -0.01069911245244 -1.72952384006393 S -6.46511122041520 3.71321935407460 -1.13514633294042 H -8.09348598938576 -0.06688307713248 -4.62987729600880 C -9.48634087703645 -0.40789228909284 -3.02879050182349 H -10.79720103786677 -0.31633798459491 -1.29783392900666 O -5.39150155253293 2.74954473238818 -1.51176182700362 O -6.19068893449608 4.66300296904267 -0.05823640574875 C -6.66028859686674 4.78195421907601 -2.68643779653055 H -10.16527782393327 -1.02086849512707 -3.61266532588997 F -6.97857029289389 4.02158259479488 -3.74929404935281 F -7.62087087300623 5.69469115189324 -2.51118620143688 F -5.50550134009394 5.41246553949547 -2.94895816216260 C -7.45980623633116 0.90011853602799 -2.80697549987518 H -6.69193691942277 1.49298884375115 -3.29660029230179 N -9.08131396765850 0.77934620273870 -0.98559097016181 *