! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.52609530803844 -1.38244548025428 0.14319198465545 C -2.58909563269360 -0.43585263751342 0.04413905865844 C -3.73343035639469 -0.98314619065377 0.72522160395305 C -3.35901208121268 -2.27424615161148 1.22932533308475 C -2.00331256824529 -2.51617412131554 0.86544056981026 H -0.54351782764208 -1.27366932082200 -0.29651051898653 H -2.54796514084177 0.51733086937046 -0.46588622490482 H -4.01225630953667 -2.95278084423455 1.76053843716747 H -1.44748344172136 -3.42167704932870 1.06898007379435 C -2.52669725260027 -3.35816272720788 -2.39066696124967 C -3.64516727360165 -3.96828329476252 -1.74979067282237 C -2.91844492856844 -2.06059147640577 -2.83348471540745 H -1.53573772607128 -3.78295579739008 -2.48385936677350 C -4.73761112220258 -3.05748517900562 -1.78847422668925 H -3.65634960073197 -4.94132322360922 -1.27746852615192 C -4.29377620428650 -1.86566312535300 -2.46066402363783 H -2.27772325262602 -1.33319112731256 -3.31191301993590 H -5.73321105812898 -3.22792116969253 -1.39302472382129 Fe -3.14982281438181 -2.19137019017262 -0.81542874949561 P -5.39862130891632 -0.24642794645960 0.81377443036216 P -5.35196355823784 -0.40742666898183 -2.64736247743008 C -6.16856529520345 -1.26147735037527 2.13709433417883 C -6.13391677802795 -0.88840057552054 3.48237504500901 C -6.78529849393590 -2.45990856621227 1.76484426999310 C -6.71268190677218 -1.71100096108361 4.44437850358260 H -5.66329910211517 0.04423840288088 3.78023882748505 C -7.35841758612109 -3.27889056036660 2.73158955549775 H -6.84349581834477 -2.75969408250632 0.72127778704024 C -7.32287813030594 -2.90590119848561 4.07230621825534 H -6.68919866556292 -1.41326317855622 5.48883287437960 H -7.84346772224087 -4.20021690533527 2.42309098738390 H -7.77852483632558 -3.54102244635346 4.82673043807215 C -5.12030761484870 1.38517039175574 1.60417072804658 C -6.14715876076498 2.33099896767524 1.50730557798550 C -3.94409609507655 1.71445875355546 2.28205715546738 C -6.00246659293146 3.58481216561896 2.08955113163257 H -7.05858806407657 2.07615340686573 0.96818740316793 C -3.80026661443269 2.97436516631155 2.85641995095674 H -3.14165705416206 0.98653131249015 2.36180692440520 C -4.82664036325798 3.90966102488111 2.76197819538360 H -6.80577915350868 4.31176467926935 2.01276392901403 H -2.88281066028012 3.22409712736460 3.38167215807232 H -4.71040291836325 4.89198371795625 3.21087114430166 C -6.01784028988674 -0.55145919877943 -4.34776703624936 C -6.51602670380808 0.59300525914499 -4.97588860777612 C -6.08882111405159 -1.78271972660195 -4.99757004619976 C -7.07804030140328 0.50475328607270 -6.24371814482179 H -6.45520827837271 1.55775932423288 -4.47685068912871 C -6.65375732140788 -1.86714917722780 -6.26523879272357 H -5.72831583748270 -2.68007110820114 -4.50473730345255 C -7.14973739577101 -0.72710659279053 -6.88947863845518 H -7.46212974435032 1.39843590617857 -6.72730439482576 H -6.71617953046874 -2.83191967171863 -6.75967769558125 H -7.59543200480130 -0.79777623989690 -7.87751834880218 C -4.20014879446266 1.01419217872891 -2.83765995339834 C -3.33707438717418 1.10062843148394 -3.93577323766640 C -4.20481479550777 2.04114581162567 -1.89239429831560 C -2.46142795702980 2.17371945436828 -4.05344892233018 H -3.36909374652147 0.33879010876990 -4.71035779397233 C -3.33138952413572 3.11845821370062 -2.01393953370727 H -4.89986702747874 1.99756545252828 -1.05814176560806 C -2.45171224132770 3.18056921444975 -3.08952981768470 H -1.79180134511395 2.23131431334026 -4.90685125173390 H -3.34682607723897 3.90832014642998 -1.26830638793796 H -1.76922241059681 4.01997358899817 -3.18798728466383 Ni -6.70602738511146 -0.17370854023036 -0.98639903027037 C -8.32937761906553 -0.17429746619580 -1.74460420032344 C -8.76196537757293 -0.39588108694418 -0.46113504691437 C -9.29206827677221 0.58360865198553 -2.58826657947127 O -8.15606563642409 -2.16522527255875 -2.90406145822024 C -10.02902634000366 0.41483698337588 -0.25023996967498 H -8.52103201838321 -1.24634351631372 0.17208468933503 C -10.06065166811018 1.35339113231514 -1.47959281967157 H -9.94601384523791 -0.13692187168215 -3.09556669729402 H -8.83475222593140 1.23262998657669 -3.33818932075893 S -8.80254311018826 -3.25125279193655 -2.08720719338104 H -10.87423830764578 -0.28832231372902 -0.27154835058087 H -10.06383147371827 0.95341611772679 0.70300904222311 H -11.07554033331130 1.61931852047650 -1.78907228023383 H -9.51877799021367 2.27834279414635 -1.24886612710612 O -10.22875454582775 -3.03857420365743 -1.78926812791290 O -7.95457815811191 -3.72654019811591 -0.96170746464081 C -8.75573473113815 -4.69611292670787 -3.31082949367910 F -7.48273563666159 -4.97188269487793 -3.66279597224928 F -9.28684203972849 -5.79995455135709 -2.76349843686650 F -9.44281845910993 -4.40110116624596 -4.42565764076436 *