! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -4.99872234497498 -3.02919083263621 -2.09396935249248 C -5.18921070153209 -1.83203048478091 -2.84228038424943 C -4.38991728511577 -1.91181870249332 -4.03685413935917 C -3.70397626864026 -3.17438099114039 -4.00425109659613 C -4.08045245988471 -3.85448842200295 -2.80788657171098 H -5.43897662826194 -3.24941615816186 -1.13072373880541 H -5.79662825487761 -0.98564531136659 -2.55041359250419 H -2.98063805701819 -3.52014059620535 -4.72934742760272 H -3.69742045860114 -4.81161358875805 -2.47899805695068 C -1.92844447786904 -2.18581925383630 -0.78080611667054 C -1.20335821127226 -2.18310835769771 -2.00891136167840 C -2.68190515447789 -0.97757006028801 -0.70531399217108 H -1.93981792023892 -2.98434437924502 -0.05067452454246 C -1.51630285841195 -0.97787518794264 -2.70485275638424 H -0.56632727015058 -2.97670649669443 -2.37624112512494 C -2.43222878844044 -0.21588969945902 -1.89684413557931 H -3.36395896297431 -0.69631181871414 0.08521916288389 H -1.15580912472635 -0.70204746990592 -3.68691679315341 Fe -3.21703256851900 -2.03547688146467 -2.38066356719042 P -4.25060482782431 -0.51976368177662 -5.20265054957672 P -3.20891157403353 1.35734807597826 -2.40274568067663 C -2.75449813045452 -0.91647830649211 -6.19795922561726 C -2.67447861816760 -2.06061791071442 -6.99846013817666 C -1.68107256630523 -0.02298113237768 -6.17598729104559 C -1.52583675203965 -2.31940618143308 -7.73772721681173 H -3.52266989204311 -2.73833291055867 -7.05580903626592 C -0.53199700101734 -0.28104152070885 -6.91872635776720 H -1.75826124801059 0.88133019377926 -5.57283921973602 C -0.45148455240110 -1.43269046975001 -7.69512989734748 H -1.47090131011042 -3.21089804571381 -8.35613404672524 H 0.29575181594026 0.42193055409236 -6.89547746634832 H 0.44292975133665 -1.63496989063699 -8.27753933330808 C -5.59663987700873 -0.85301664642026 -6.41090023826220 C -5.47722143465064 -0.37278379966896 -7.72087757129074 C -6.81116716407842 -1.40801271225991 -5.99992675616287 C -6.54988646553435 -0.45324460057177 -8.60078943291820 H -4.53879914396340 0.06396245404076 -8.05448172503764 C -7.88502237240884 -1.48178741422566 -6.88235179027071 H -6.92166564283343 -1.78313610133220 -4.98634433960509 C -7.75984586719683 -1.00328958953789 -8.18262911425375 H -6.44266710470956 -0.08048877546055 -9.61561629433273 H -8.82480820052374 -1.91201201194058 -6.54858272354034 H -8.60047769180956 -1.05756665461104 -8.86799684311912 C -1.83625908235247 2.56842739605731 -2.15662121790658 C -2.16135930418928 3.93026018114478 -2.10927067461446 C -0.49212149888780 2.19497826703300 -2.08582045296064 C -1.16794122509647 4.89272189629950 -1.98967195326277 H -3.20337683919396 4.23559574519019 -2.14337275908948 C 0.50372831170498 3.16359120759376 -1.97647306560636 H -0.21663281120047 1.14502880885821 -2.09953085550642 C 0.17153863972756 4.51249294047549 -1.92958286769142 H -1.43961442651350 5.94348596342879 -1.94241202164852 H 1.54428786173701 2.85660565770032 -1.91809601043946 H 0.94946349761830 5.26514328091909 -1.84020676457787 C -4.29027489263476 1.71363596392061 -0.95644456850760 C -3.76929491855747 2.11901407386053 0.27672577021248 C -5.67272322642311 1.58117691973605 -1.10357435731457 C -4.62167885266615 2.37983761268400 1.34353301569770 H -2.69526668178408 2.23575524550279 0.39817232627397 C -6.52579914736049 1.84370882047573 -0.03536499668370 H -6.08347817266911 1.29602350447673 -2.06903461557610 C -6.00031489365310 2.24374402796364 1.18851890518622 H -4.20973087183499 2.69588247680636 2.29784166515056 H -7.59944009714782 1.75456578279671 -0.17037731455930 H -6.66460157742541 2.45904219096768 2.02069429646455 Ni -4.24540927984114 1.45305494630008 -4.29876835017565 C -5.73439254135308 3.82217558480819 -3.52309873383363 C -4.76865334094512 3.39884150043172 -4.48947946240147 H -3.84750075864260 3.97241485444982 -4.58594535252972 H -5.46607954594029 4.47199114734698 -2.69671128444391 C -7.00745923120527 3.35571833542777 -3.64070312246627 C -6.64212601146816 2.25419854562200 -5.58245554862016 C -5.26147652122401 2.60876432619386 -5.59229037272807 H -7.04696828363339 1.67230067796595 -6.41082095437313 H -4.72415683446862 2.55094599558525 -6.53813380849745 N -7.49019418586463 2.57940853459597 -4.62740031890357 O -7.92140228703673 3.62333841769966 -2.59260473574726 S -9.09460154095397 4.75016472893139 -2.83533475356303 O -10.32420824451434 4.22904804786962 -2.26358797161422 O -8.99322428688640 5.34697237682640 -4.15764445915799 C -8.43704824028291 6.02810565762480 -1.59583699367679 F -7.23750862794698 6.46988258605945 -1.99057537776039 F -8.32739075167782 5.48285093139858 -0.38275650566974 F -9.28818001347614 7.05591182806498 -1.54484032879905 *