! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.81750574429600 0.69592420791976 0.39956844736713 C -3.22765466940821 0.85047080834108 0.25794697226652 C -3.87305162653717 -0.22653112802219 0.96072809303125 C -2.83842123402239 -1.04473001892365 1.52973563592096 C -1.57836408475692 -0.47401833443684 1.18092575325980 H -1.06238653696328 1.32866019356367 -0.04736908043075 H -3.74249414961408 1.62155281457318 -0.30125448540390 H -2.99017229322374 -1.96470197259267 2.07739930966089 H -0.60848221204514 -0.88650915892099 1.42646030553278 C -1.46265435425977 -1.69397854262773 -2.00289348536314 C -2.06467479676871 -2.75932801893562 -1.26975275048845 C -2.50362232393688 -0.88950799716764 -2.55326194204266 H -0.40133114137506 -1.50572339867927 -2.09733998731092 C -3.48076605489720 -2.60974433248516 -1.35382947457114 H -1.54284623507163 -3.52322457078248 -0.70868123217894 C -3.76211427222792 -1.44997481267619 -2.15637600887524 H -2.37702062935963 0.00627869210738 -3.14621445836106 H -4.21745154413456 -3.24688247924104 -0.88296930689724 Fe -2.65938089629913 -0.95124833943750 -0.50285328325078 P -5.67800955362581 -0.45287326974713 0.94585112514154 P -5.43228197424452 -0.78910092427265 -2.50062861961004 C -5.90766857597108 -2.19751380322924 1.48828396067710 C -5.56631915312945 -2.62121338338383 2.77698923832735 C -6.45790822832044 -3.11539962399047 0.59111914804746 C -5.74696722606543 -3.94909558090046 3.14802938806063 H -5.17343763032730 -1.90444587856301 3.49407319979494 C -6.63764787377647 -4.44482429467231 0.96331130142576 H -6.74956523633630 -2.78145170143888 -0.40266037549854 C -6.27791533313777 -4.86365760617076 2.24043581508290 H -5.47929238081362 -4.27055953993273 4.15067273884256 H -7.06646459192047 -5.14831344642430 0.25525907770916 H -6.42133376745742 -5.89955146947850 2.53469144044671 C -6.21361865990028 0.46821677946060 2.44394831910896 C -7.50106868431294 0.23265224985443 2.94312529444757 C -5.44691514074976 1.49327101516897 3.00222046149553 C -8.00607349129882 1.00281343334720 3.98260704871961 H -8.10713340281021 -0.56438630667790 2.51694275018507 C -5.95882366403476 2.26818489593844 4.04095285254069 H -4.44561035899461 1.68593379872209 2.62750241487595 C -7.23752271922611 2.02818740129296 4.53224952946973 H -9.00421649642862 0.80568774270715 4.36374075453407 H -5.35163166634280 3.06118586049299 4.46842880144908 H -7.63528885114274 2.63381531379828 5.34133580127694 C -6.26257443397806 -2.24895702853361 -3.24595133058455 C -7.65326657159810 -2.32885581742579 -3.12504338484991 C -5.57029704430261 -3.26788361431155 -3.90768267190640 C -8.34356238764172 -3.40750929065046 -3.66882827960377 H -8.18788605532488 -1.53548903093496 -2.60603909082762 C -6.26357748635600 -4.34748692228335 -4.44516653537504 H -4.48864400575349 -3.21613595620672 -4.00011423840002 C -7.64995296569461 -4.41848018389619 -4.32746825861920 H -9.42472131275181 -3.45758204547630 -3.57456819031809 H -5.71982157911684 -5.13519400846964 -4.95920009053798 H -8.18809601615494 -5.26313253571272 -4.74854272057469 C -5.10731765844762 0.32509522877356 -3.92319275555842 C -5.38870264674946 -0.01885388623529 -5.24688450375655 C -4.65811273352286 1.61861039102341 -3.63418265243331 C -5.22012923216855 0.91604186253775 -6.26250020290477 H -5.76195947183187 -1.01091814884352 -5.48380904922573 C -4.47000740813970 2.54340045530038 -4.65455106944078 H -4.48469776729380 1.90958402803971 -2.60029454004528 C -4.75831155049477 2.19598006556374 -5.97081931483034 H -5.46305728718349 0.64652697530592 -7.28614416880456 H -4.12477266300218 3.54570093410757 -4.41686039926187 H -4.64071791517792 2.92629566517430 -6.76598200375279 Ni -6.60007576633503 0.13255940675901 -0.90172045460570 C -8.03329708731436 1.39698544063628 -0.34141532138855 C -7.75184388631250 2.13260655534832 -2.53415402486624 C -7.37392761020823 3.39112927442034 -2.16601141801518 H -7.19278871166788 4.15143148935016 -2.91672686942100 C -7.24168936339766 3.64727993256119 -0.77602129533676 H -6.90966825075110 4.62363140340296 -0.43692402310305 N -8.08383582470046 1.11844926635308 -1.71404096851596 C -7.57833647997573 2.67173326905076 0.12246452277976 H -7.52319690093996 2.84705009331406 1.19330779599716 H -8.70702387145725 0.81501180726191 0.29107053698513 O -7.77649724454755 1.81528837254229 -3.91264763314101 S -9.15030701310980 2.09868577071653 -4.76834639497826 O -10.10663552584639 2.86280934044236 -3.98120165589920 O -8.72183534709430 2.47279215189748 -6.10627697162602 C -9.82235869193363 0.32966812085558 -4.92731832968676 F -10.21300620653318 -0.13752313826027 -3.74337328363284 F -8.88401608149691 -0.46711444600088 -5.43955322530883 F -10.87331824412539 0.36400395902575 -5.75457821304038 *