! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.63063070857991 0.40817062565979 -0.05140599751898 C -3.03705036792861 0.63805996075185 -0.07970006295561 C -3.66337813483727 -0.27004690562127 0.84576959691140 C -2.61845298078844 -1.06425579933708 1.43134206335475 C -1.37365089522480 -0.64434360414009 0.87564874446643 H -0.89637642925992 0.91220633411768 -0.66538172898821 H -3.55171463151399 1.33801699837099 -0.72447631222702 H -2.76041622934634 -1.87933721923781 2.12719328651789 H -0.40738759986028 -1.08191950110445 1.08973669887881 C -1.65855785984171 -2.43491412727421 -1.98903100939644 C -2.39532786210847 -3.26748754170563 -1.09507655884479 C -2.57414018828604 -1.54836415502579 -2.62997727452761 H -0.58507820486175 -2.44204450150484 -2.12543087381381 C -3.76859571905979 -2.89129741247018 -1.17280864407648 H -1.98186676154691 -4.01913119090462 -0.43585126646191 C -3.89122756433105 -1.82233512682042 -2.12843676273013 H -2.32072486905901 -0.76619528561571 -3.33253945866156 H -4.57665967265079 -3.31041990378198 -0.58815185160097 Fe -2.65611104567528 -1.28951307800141 -0.60003292766902 P -5.47222906864807 -0.42057555110535 1.01568837760040 P -5.46276712948560 -0.96862654441514 -2.49092125610427 C -5.68005438200273 -1.95918337627220 2.00040331501901 C -5.17481661774301 -2.09011472289263 3.29827007372219 C -6.39434176049684 -3.01830274249254 1.43605894968401 C -5.36073145274387 -3.27229788623118 4.00583068197278 H -4.64783656273070 -1.25759153070908 3.75806499104182 C -6.58010310619925 -4.20219234550107 2.14494355439486 H -6.81165931554325 -2.90058092045379 0.43661683636740 C -6.05911877838214 -4.33123062253840 3.42835026473632 H -4.96543707628156 -3.36649219221872 5.01334232487341 H -7.13792433270653 -5.01942133300871 1.69688725473485 H -6.20527303469682 -5.25260490163830 3.98496230464313 C -5.89602599289556 0.88659784917447 2.23983022309690 C -7.00371802124603 0.71675081726603 3.07988789255370 C -5.28127753290673 2.14134651780511 2.17872347537422 C -7.48444001886197 1.77937757448759 3.83716953437240 H -7.49486877646539 -0.25154718210067 3.13923377011642 C -5.76771718645641 3.20389719715330 2.93438698590437 H -4.42097261816135 2.29267541891604 1.53299686913193 C -6.87373202264737 3.02942040500011 3.76124289808137 H -8.34370782538616 1.63190861893065 4.48552833203921 H -5.28273106586550 4.17380784172287 2.87127847474813 H -7.25666773359330 3.86130125856640 4.34504052093118 C -6.21554981783778 -2.09546354780889 -3.74331625742822 C -7.36249606238530 -1.65557644981715 -4.41730382004136 C -5.70546907045522 -3.36677664930067 -4.01853074286918 C -7.97808382154234 -2.47637349312746 -5.35415624196950 H -7.76796200295559 -0.66640788461589 -4.21133102177645 C -6.33452908290694 -4.18809622104722 -4.95191371546450 H -4.81033228829253 -3.71662924537420 -3.51271165800219 C -7.46994192197058 -3.74627217640018 -5.62173141768782 H -8.86231690378721 -2.12139539308945 -5.87619696319441 H -5.92782214540894 -5.17411777637420 -5.15908732302218 H -7.95698158297920 -4.38667357424700 -6.35175101726478 C -4.91598185614575 0.44595964746895 -3.53501248574185 C -4.42042690079162 0.26449310999255 -4.82945893614054 C -5.02394610333336 1.73978875691069 -3.02158978980849 C -4.01858118014930 1.36092329019361 -5.58462012357860 H -4.36097137519019 -0.73676775725556 -5.24946836709704 C -4.62318647211444 2.83719553077167 -3.77717543442034 H -5.45013807674730 1.88402783032524 -2.03010295311361 C -4.11661122203838 2.64778669456781 -5.05923041832757 H -3.63626659884125 1.21172220528228 -6.59052648372717 H -4.72235741821406 3.83887023006269 -3.36826661069697 H -3.81024972990873 3.50293797714960 -5.65509162883034 Ni -6.64431139434202 -0.30676161216632 -0.80268033898336 C -8.09102321032069 1.90971880413880 -0.00720485327759 C -7.98299084744805 2.73771153091320 -1.08749160173568 C -8.45616373689388 0.11136735214190 -1.61073121282481 H -8.88750574527547 -0.86248374601330 -1.85256919282307 C -8.23193794083733 2.27441540973731 -2.40367197202595 H -8.22751497804118 2.98015475559747 -3.23463704807877 H -7.97316979116204 2.29650463356561 1.00017244224201 O -7.55890553458793 4.07581780806308 -0.89996333922400 S -8.67329843779271 5.28900260801578 -0.96373679088606 O -7.93152958220516 6.48438072777968 -1.32522976483145 O -9.88846584317511 4.84530660227355 -1.62980993706186 C -9.08237733144143 5.45921797850214 0.88544275960004 F -9.62962714685366 4.33176543443423 1.34544000562429 F -7.97212207115721 5.72701595224713 1.57426835646939 F -9.94998591419887 6.46309870274220 1.03217166058897 C -8.36602672230413 0.53170609612427 -0.23188233444185 H -8.78479728702055 -0.06042564547251 0.58124723655180 N -8.47577627403906 1.01525277930892 -2.65741194437128 *