! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.87072145956026 1.49861955940614 1.10027471641620 C -3.18494480976506 1.56682134132606 0.55636993548037 C -4.04209335172760 0.73143701530479 1.35575239492074 C -3.23201038736565 0.15052629587164 2.39177497409738 C -1.89820580634738 0.62651880631971 2.22824320728574 H -0.99547407563529 1.99132502616256 0.69828581493844 H -3.50339844913709 2.13190209559250 -0.30965424412087 H -3.56066898876590 -0.56907485380651 3.12821188367928 H -1.04648909092732 0.33491621446065 2.82880826715728 C -1.02305700651994 -1.45446314019414 -0.32927183331303 C -1.78396324889435 -2.27981385873681 0.55167635157118 C -1.90241359537319 -0.93610249338366 -1.32424161116394 H 0.03113685043277 -1.22872820300140 -0.23861080862644 C -3.14190950091093 -2.26607533264338 0.11350974466159 H -1.40954143858921 -2.79212094878911 1.42800597675999 C -3.22047195584564 -1.43542620044037 -1.05911143800284 H -1.63996890922937 -0.25665666495453 -2.12381972296624 H -3.97147491475883 -2.77701285207641 0.58460765064869 Fe -2.53681034220300 -0.37247474162033 0.54828252715527 P -5.80075170570464 0.46197631714743 0.97553142044845 P -4.74480916541758 -1.01910665825010 -1.97392980032920 C -6.21170372332367 -1.09935864903281 1.85684802767759 C -6.14260531723987 -1.18620477988200 3.25210973287194 C -6.61578127549373 -2.21619698484933 1.12477263008973 C -6.43150117954131 -2.38519789224298 3.89332147387479 H -5.88304408143586 -0.30716213123998 3.83651158798615 C -6.90588558951497 -3.41665146685039 1.76775614914307 H -6.71170265798263 -2.14123467737193 0.04530233448634 C -6.80563307720129 -3.50480968275771 3.15205598521491 H -6.37352248516168 -2.44415268559879 4.97652745849124 H -7.21663896255583 -4.27732049917706 1.18211014552691 H -7.03336920615520 -4.43917305715755 3.65736271430199 C -6.65423485245470 1.71027176360760 2.01036369962273 C -7.96401078690245 1.46633629276827 2.44015217225104 C -6.06180143952889 2.94383091720330 2.27938501897868 C -8.66580684606847 2.44605185857076 3.13013818637350 H -8.42802354687968 0.50177792025141 2.24905932408969 C -6.77198411911021 3.92433047005022 2.96413781547685 H -5.05266415406175 3.15290123356849 1.93838657248730 C -8.07215671577698 3.67969751832028 3.38915810258401 H -9.68024768656784 2.24763175454097 3.46467410370454 H -6.30780757667541 4.88840307907496 3.14661548928345 H -8.62623783704454 4.44936336782219 3.91860760165399 C -5.43448467134256 -2.68022558318191 -2.35133014308084 C -6.81072507746333 -2.78750567341375 -2.57565141905385 C -4.63704395763573 -3.82708274644506 -2.41541326172054 C -7.37822933798019 -4.02285192778364 -2.87036638265427 H -7.43772946685899 -1.90043555859683 -2.51777243661662 C -5.20981719127298 -5.06128646196100 -2.70612963169874 H -3.56844204814626 -3.75514700222789 -2.23232569969769 C -6.57981764554122 -5.16144751307745 -2.93436666009303 H -8.44832576820791 -4.09386594850935 -3.04315889690575 H -4.58328646377779 -5.94747149921086 -2.75307068955361 H -7.02436752055515 -6.12701286287870 -3.15872867580064 C -4.06055358832440 -0.43726757753032 -3.58122767739313 C -3.83080957767878 -1.29384530881774 -4.66015423918968 C -3.76196616020515 0.92399487484708 -3.70591362882094 C -3.30087616955658 -0.79402017133372 -5.84602008037787 H -4.07349690426453 -2.34946230790260 -4.58145258068079 C -3.22360554913075 1.41545780658025 -4.89057255020678 H -3.96673168612675 1.60494736954786 -2.88441052918225 C -2.99265346124732 0.55819587099662 -5.96271223926181 H -3.13184619629310 -1.46552624442297 -6.68308408591278 H -2.99859697763253 2.47460685764136 -4.97617595855029 H -2.58222498556793 0.94488013655486 -6.89119076774174 Ni -6.22984308451668 0.40163707494823 -1.15142797760082 C -7.82834742573884 1.26755077243215 -1.41274189421761 C -7.42725994544219 1.00939386698328 -2.75098242308769 C -9.11102570892125 0.93468638980484 -0.94988716612853 O -7.67121760927448 3.17373319462091 -0.89445530168667 C -8.33813627163567 0.32217541195112 -3.59358629320846 H -6.58677484243694 1.53189716915350 -3.20466923762830 C -9.93903924895887 0.21345734059964 -1.78494798768491 H -9.41239319758444 1.21097738003242 0.05541322023765 S -6.34509133136731 3.87349598059276 -1.15885425685582 H -8.07602423746997 0.17109576109130 -4.63798195186128 C -9.55923533172145 -0.09164225429162 -3.11008733029649 H -10.90300881262274 -0.12373284545710 -1.41244564106247 O -5.27787937344775 2.91796475193187 -1.55985170008651 O -6.00493374797507 4.90306188327376 -0.17381004886469 C -6.69806216841372 4.84587285346837 -2.74538065731346 H -10.25422911223163 -0.61566349716063 -3.75946613710963 F -7.06019033675114 4.02089530983862 -3.74301362279187 F -7.68172890708772 5.72940484351809 -2.54395239458345 F -5.59381443266937 5.50775869048164 -3.12470969684376 *