! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.59332406388916 0.37532930118593 0.01371664551642 C -3.00036664548614 0.60303384232581 -0.00504284608119 C -3.61702346699008 -0.29220210300649 0.93931547548370 C -2.56605893731713 -1.07526240386716 1.52839973149118 C -1.32674065541952 -0.66207598892142 0.95526761949024 H -0.86504483514216 0.86981679113221 -0.61500499981388 H -3.52417542003925 1.29155245129965 -0.65554265941184 H -2.69998969284605 -1.88079375647328 2.23669567024201 H -0.35806287042360 -1.09538575019094 1.16715422483054 C -1.63281983936477 -2.51314403859635 -1.86302778677397 C -2.38889675354358 -3.32126328472646 -0.96302171500921 C -2.52949545004504 -1.62061761677436 -2.52247152635683 H -0.55879533651271 -2.53947447990374 -1.99231040078919 C -3.75521773448838 -2.92459310364165 -1.05463089699686 H -1.99249347318105 -4.07029733762642 -0.29058324197694 C -3.85423602906865 -1.86709039010576 -2.02583743381398 H -2.25782257108391 -0.85245743775166 -3.23343076434356 H -4.57377383701833 -3.32303624564894 -0.46961140381927 Fe -2.62148194684504 -1.33094465952854 -0.49860238957781 P -5.42456223501688 -0.42248543747969 1.12939355591462 P -5.40862000727024 -0.98715896936456 -2.39220352128266 C -5.66895694442926 -1.98440165882706 2.06190996645247 C -5.13576736424530 -2.18168394854713 3.33972735534928 C -6.45054792572524 -2.98668847022658 1.48404389418848 C -5.35608853694987 -3.37865624057471 4.01110572275943 H -4.56630288447460 -1.38756940567572 3.81631092513195 C -6.67275975671938 -4.18391598022857 2.15824136821922 H -6.89517115272397 -2.81228331806662 0.50516627099431 C -6.12021468112841 -4.38259290690397 3.41906381630784 H -4.94065165106063 -3.52544374592297 5.00408791431644 H -7.28782579255173 -4.95462005311532 1.70308230488797 H -6.29689458654677 -5.31388024369267 3.94967613069568 C -5.80448270456488 0.85458260007349 2.39948459519011 C -6.87544793276006 0.66498700085027 3.28114707858973 C -5.15577932199091 2.09293336174770 2.37525065238134 C -7.29109912788199 1.69720878577093 4.11448656614874 H -7.39405261101567 -0.28866769025370 3.31277587697812 C -5.57218321919380 3.12197385829986 3.21472304041133 H -4.31919257182377 2.25515490904428 1.70117516230174 C -6.64433291875050 2.93033875536803 4.08128928159091 H -8.12937658545038 1.53544363570022 4.78611207020309 H -5.05625044035358 4.07773977043285 3.18918575729452 H -6.97347341571770 3.73673080273866 4.73014608646299 C -6.21494230698481 -2.12491203702151 -3.59987678056479 C -7.36129339620197 -1.67109106927150 -4.26498851017810 C -5.74019135081953 -3.41406501151555 -3.85333194141769 C -8.01239282280745 -2.49744214773265 -5.17247837817757 H -7.74043997716976 -0.66815111453247 -4.07575608446521 C -6.40422200054331 -4.23989683164273 -4.75802273938147 H -4.84658648874724 -3.77471470294264 -3.35253653164917 C -7.53955931708210 -3.78499751376664 -5.41911419051522 H -8.89681007343167 -2.13287300136787 -5.68746562659277 H -6.02575381234958 -5.24035283070856 -4.94853974950953 H -8.05454221146394 -4.42959092174656 -6.12586534644283 C -4.85233577641253 0.38525305176942 -3.48340518473310 C -4.31682681382867 0.14775032510397 -4.75271613255716 C -4.99503724778000 1.69938059948533 -3.03531511516186 C -3.90419170360499 1.21136449051273 -5.54714926378854 H -4.23484189195989 -0.87188323712468 -5.12180711147179 C -4.58277108865069 2.76358325626581 -3.83182788742733 H -5.45822277521632 1.88376783552320 -2.06714031471813 C -4.03249033797490 2.52028752783057 -5.08610686333163 H -3.48965202596949 1.01986409557551 -6.53288953156058 H -4.70442296838630 3.78289015313629 -3.47619761828001 H -3.71552287357405 3.34987624737920 -5.71187298017279 Ni -6.57610743297180 -0.26618329922045 -0.70746380305650 C -8.38411199552796 0.12245132751456 -1.50682953912606 C -8.24921512866229 0.56604488668696 -0.13707298827052 C -8.01881678820626 2.80380202489560 -0.97893799434468 H -7.84796415231821 3.86649983029645 -0.83488977656775 C -8.05710180737695 1.95448970415139 0.09817841331031 H -7.95053643744230 2.31508968792374 1.11695879215771 H -8.79067899080664 -0.87205284278041 -1.71063157747287 C -8.28916232979636 2.29720108482087 -2.27665508364666 H -8.36341636980597 2.98804498970971 -3.11729633246403 O -8.77689810099683 -0.26752681459112 0.92330067931106 S -10.23392645767729 0.06779934903562 1.60816439691536 O -10.52266186112806 1.49635246937153 1.60672971732255 O -10.28645317708325 -0.75833338445549 2.80554131279590 C -11.42088565128139 -0.72230855963355 0.34572463900850 F -11.43875750852800 -0.00209412351272 -0.77571048691921 F -11.02896557503591 -1.96858163728816 0.06950529634870 F -12.64638365505998 -0.75115539147033 0.87546576312994 N -8.49008316228436 1.02823843500976 -2.54190789011158 *