! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.56077712883758 0.34587814594827 -0.03473503169019 C -2.95986476798213 0.61558557350773 -0.08149165399071 C -3.62164178590803 -0.26241095422558 0.84682433379581 C -2.60723332754864 -1.07344369007531 1.46009330995515 C -1.34450850418896 -0.69869167910677 0.91233655129685 H -0.80470517028074 0.81834818708340 -0.64748748655565 H -3.45090832371021 1.32874965082812 -0.73063845898977 H -2.78332122196774 -1.87037493259260 2.16924178276330 H -0.39363134458101 -1.16067027053638 1.14357604007116 C -1.65366632417902 -2.54146541257043 -1.91923252753946 C -2.43611379816674 -3.32707097015010 -1.02253638704726 C -2.52223539033157 -1.62967540458126 -2.58910012371373 H -0.57971111258718 -2.59460146085801 -2.04014794513037 C -3.79170988936494 -2.89787787193726 -1.12595650643506 H -2.06424627587575 -4.08255226625100 -0.34341775864274 C -3.85779277247512 -1.84284921815680 -2.10357548271265 H -2.22426041671043 -0.87086629093951 -3.29928005626591 H -4.62038147044215 -3.27100072247453 -0.53882544891021 Fe -2.62794077177827 -1.33057869849725 -0.56793073130647 P -5.43400951490521 -0.31119156729708 1.04409379468398 P -5.37239366603262 -0.89563614412752 -2.46412149435358 C -5.71830749488027 -1.87614355916055 1.96919136432258 C -5.25271327744364 -2.05150117054622 3.27597553110089 C -6.44207429135953 -2.90156901584130 1.35779048417372 C -5.48151320829949 -3.24854068534860 3.94476208937206 H -4.72752272016310 -1.24069297643116 3.77494124457331 C -6.67292735958335 -4.09853541064025 2.02911883564829 H -6.84256111128886 -2.74552155195429 0.35751974816746 C -6.18752137123284 -4.27495748778865 3.32071529616414 H -5.11912684517230 -3.37687691173165 4.96083507738808 H -7.24546355793499 -4.88592194070080 1.54765891821753 H -6.37354845042467 -5.20554200998120 3.84943292805397 C -5.70753132806407 0.94691199636395 2.35852332726249 C -6.92410910124188 0.93240304462693 3.04996115703485 C -4.77182233027531 1.94519254888379 2.63943110359176 C -7.19023252937893 1.89482966730451 4.01487701095438 H -7.66612387522388 0.16956893314949 2.83323858744829 C -5.04679217511656 2.91215411464692 3.60316887876101 H -3.81983810316716 1.96325655823381 2.11659759612039 C -6.25464154039693 2.88852004580190 4.29277088029736 H -8.13858992570067 1.87155757195852 4.54359899269647 H -4.30986132579661 3.68094306241402 3.81843575419354 H -6.46751338921119 3.64186481299352 5.04608267905762 C -6.26765313448347 -2.00158493446491 -3.63698941980352 C -7.23760521240214 -1.44070322878454 -4.47699508352657 C -6.08940459656549 -3.38716541619243 -3.64321490105616 C -8.00826304090746 -2.24620034585274 -5.30530850930595 H -7.37457546171162 -0.36260600683841 -4.49576885040321 C -6.86764208433796 -4.19292268496470 -4.47084278897928 H -5.33195909404552 -3.84147666603110 -3.01161524468879 C -7.82958384852700 -3.62797232824446 -5.30079804478702 H -8.75100959685687 -1.79399978276160 -5.95640369864893 H -6.71488719757652 -5.26850138565545 -4.46820401950016 H -8.43499371517031 -4.25880600307646 -5.94496206150522 C -4.76269267326755 0.42698245776047 -3.58832689924593 C -4.22797137414160 0.13972602409858 -4.84855211056948 C -4.85810051226593 1.75648324732409 -3.17190381964203 C -3.77496709196680 1.16798858694097 -5.66677510114604 H -4.17543783959567 -0.89138303972493 -5.18976657123532 C -4.40390770787193 2.78555102600620 -3.99277407507343 H -5.31452496146540 1.98185067735256 -2.21001586570745 C -3.85853663819879 2.49181027811763 -5.23821276929611 H -3.35992147923446 0.93757211184269 -6.64394439591081 H -4.48527716787640 3.81665149442839 -3.66086513356424 H -3.50682548843689 3.29363935729016 -5.88132578224711 Ni -6.57107507722919 -0.17197773750423 -0.79685522964564 C -8.36595755549229 0.38459218628841 -0.18017875849335 O -8.83321270438015 -0.76357289033326 0.57081510261536 S -10.45500070856115 -0.91865640941434 0.80386268586635 O -11.20864444361757 -0.04619509813377 -0.08730023346712 O -10.71944911764460 -1.03163197438212 2.23029210712072 C -10.58676636995195 -2.67763446263235 0.10042502177759 F -10.20876699307359 -2.69035043278669 -1.18227384715660 F -9.80928709128491 -3.51384962588144 0.79493763190422 F -11.85715183464457 -3.08113027957530 0.18787698666400 C -8.33688777185175 0.26845721261008 -1.62422684711227 H -8.69307735980017 -0.62380980198722 -2.13714673272385 C -8.28027770945311 1.51124426643694 -2.31225606257753 H -8.28482734801881 1.51540129883670 -3.39963365039442 C -8.26204984197234 2.69873507782919 -1.62075298928513 H -8.21977961642317 3.64940633538750 -2.14257268346904 C -8.44002388352863 2.66929283363094 -0.21528985921972 H -8.55242599562757 3.60114271535921 0.33924300158770 N -8.54869628132772 1.56048616843900 0.47772820796890 *