! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.97192400674629 1.57432057118218 -1.24404356806858 C -3.26883253905239 1.61652318337894 -0.65862678160898 C -4.13622693352890 0.76877927532841 -1.43511995510565 C -3.34888496031582 0.20804429446018 -2.49983375747253 C -2.01939738239027 0.70725370451764 -2.37500341782133 H -1.09319610278384 2.07969661360770 -0.86625930442074 H -3.56771212285411 2.16843138572649 0.22272168093941 H -3.68550301271374 -0.51381220864177 -3.23025969750521 H -1.18209873883470 0.43439686718635 -3.00400316400278 C -1.03849479949184 -1.38414066696382 0.13901610250563 C -1.82328442472994 -2.21115624635921 -0.71904016717769 C -1.88666098873623 -0.87655658561367 1.16566780594345 H 0.01027039735840 -1.15029622545374 0.01312216238871 C -3.16595704984876 -2.20764955648913 -0.23557397233356 H -1.47573760615517 -2.71700593791412 -1.61009320675609 C -3.21005226014707 -1.38344062147626 0.94423750927116 H -1.60276017393163 -0.19862108931467 1.95919945287029 H -4.00718732206065 -2.72337885420691 -0.67965997108367 Fe -2.59106274966999 -0.31116898028218 -0.68173992479866 P -5.87144375406152 0.46044134203670 -0.98748180413531 P -4.69131920066820 -0.98928339622091 1.93693280888269 C -6.28694382856257 -1.13375511899492 -1.80460859034937 C -6.24403298265220 -1.27155735433489 -3.19695703091087 C -6.67554468503278 -2.22350617073958 -1.02428158037818 C -6.53946427754379 -2.49441487867677 -3.78793806173838 H -6.00318444641482 -0.41327444334941 -3.81885460107809 C -6.97291856098997 -3.44776132962846 -1.61734684081524 H -6.75101982340142 -2.10876788338978 0.05378675283698 C -6.89566295847354 -3.58697197765933 -2.99888840614362 H -6.50134606668214 -2.59335805754307 -4.86909906292830 H -7.26987479076998 -4.28695809081266 -0.99474789600524 H -7.12819344506715 -4.54032322777389 -3.46502643982947 C -6.79494431746914 1.66147234293928 -2.01887495967910 C -8.09531637952809 1.35997546906821 -2.44113890735147 C -6.25841645740725 2.91974797937736 -2.29380215116303 C -8.84424464728815 2.30805747501673 -3.12736959253261 H -8.51450782008781 0.37557039323919 -2.24813626463510 C -7.01529040362422 3.86752059682134 -2.97380169226365 H -5.25646957440229 3.17265767581455 -1.96202533603484 C -8.30702786275671 3.56607482178524 -3.39015567314762 H -9.85023248863855 2.06421741336897 -3.45739768540642 H -6.59345779705309 4.84970522449812 -3.16282631538122 H -8.89689423782391 4.30994949851158 -3.91781117498313 C -5.34610069272264 -2.65879899625116 2.34489819465550 C -6.66435793935337 -2.74785556104561 2.80362188613321 C -4.58190917101681 -3.82368410263412 2.22603075445780 C -7.20760757455688 -3.98291016782091 3.13997573203087 H -7.26265209667982 -1.84689987024590 2.90678327692327 C -5.13287578585003 -5.05817213252028 2.55765686102572 H -3.55565789444830 -3.76892057392502 1.87531193094006 C -6.44543384086540 -5.14113651455625 3.01303684380928 H -8.23094418454884 -4.03751325454810 3.50003461004428 H -4.53122074169366 -5.95755047864951 2.46150674678185 H -6.87247388023347 -6.10633730817546 3.27043582482983 C -3.92434954587881 -0.42635461731134 3.51256632282861 C -3.52299286074923 -1.32546637654823 4.50391775210697 C -3.71501638490162 0.94349506668307 3.69643686907028 C -2.91446992357177 -0.85691845055282 5.66334483870622 H -3.69370008188704 -2.39060275836531 4.37735913200159 C -3.09795644722477 1.40477193437686 4.85552503783546 H -4.04291292793412 1.65326294568817 2.94279183807301 C -2.69804029846439 0.50708022129244 5.84027739886043 H -2.61272151381200 -1.56111431809075 6.43342605269301 H -2.94308119819634 2.47139867170403 4.98988247552362 H -2.22633678902970 0.86958557109650 6.74921192377411 Ni -6.22103101346335 0.43257265997369 1.15945655796507 C -7.83568195867778 1.26755109128242 1.41130404517729 O -7.69705723364127 3.18946419803817 0.92657961022188 C -9.91681717983148 0.16984499060473 1.72167657374789 S -6.34198737828462 3.83859828170380 1.17132729861032 C -9.48851171771700 -0.14659927700368 3.02962865108513 H -10.88635935226808 -0.17110134222882 1.36867451871689 O -5.31481040172587 2.83585849991272 1.57039233306339 O -5.96106591975411 4.84040167425355 0.17294062524885 C -6.63975548339068 4.83180509311081 2.75538250060874 H -10.14379822613631 -0.71807395164577 3.68781106757679 F -7.58543742957652 5.75584826883627 2.55579172262960 F -7.02968466471969 4.02384489615948 3.75373786949670 F -5.50472782724292 5.44523834303790 3.12281310500642 C -7.49424935864540 0.98051731281542 2.76086712009485 H -6.67723734393266 1.48160535870413 3.27806738592239 C -9.10762683521413 0.94072651515278 0.91857827838074 H -9.41000124736703 1.27188933743344 -0.07027357130630 N -8.35058674295536 0.26592130914477 3.55399028261322 *