! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -2.06872733525183 1.60669212968700 -1.31365927322797 C -3.37316128038639 1.61182342165121 -0.74526661255506 C -4.16413531601041 0.63820380046655 -1.45247787974943 C -3.32236730949425 0.03889512935527 -2.45489765994959 C -2.03423149248270 0.64037206819014 -2.36116186140769 H -1.23474933099410 2.20405458239202 -0.97044169546184 H -3.71402028723410 2.20698128203122 0.09200219150332 H -3.59780210952269 -0.76529884409735 -3.12223918540216 H -1.16929124156196 0.37117523021460 -2.95313419706604 C -0.96454598615484 -1.05494705047119 0.42460516695097 C -1.57555202088467 -2.04104910556246 -0.40731752374671 C -1.94510443579170 -0.57493112157454 1.34137792603432 H 0.05466609597333 -0.70048392239303 0.34818143810531 C -2.94248328467128 -2.17025158151100 -0.01595687859143 H -1.10041036031055 -2.56897907605614 -1.22338997913781 C -3.17437128677905 -1.26840202633537 1.08304509918041 H -1.80846228170750 0.19906606789122 2.08442435406212 H -3.68140829836161 -2.81905960974195 -0.46833434336396 Fe -2.56577638884429 -0.25900830295818 -0.58765471546525 P -5.88974795776251 0.22825499322784 -1.06106639236989 P -4.75220585437287 -0.98446664774375 1.94328234102419 C -6.17767947358617 -1.35556813955237 -1.93792916930552 C -6.11061903964277 -1.43537789898401 -3.33412079448116 C -6.46349438458171 -2.50476888255970 -1.20043108981285 C -6.29629232222900 -2.65582126217913 -3.97251345211686 H -5.92936106710180 -0.53851711421440 -3.92101894501950 C -6.64564234228909 -3.72708319730500 -1.84163847418884 H -6.55094249570021 -2.43812803841137 -0.11957004890965 C -6.55632190536337 -3.80474482897271 -3.22716622850104 H -6.24382456211233 -2.70993599777074 -5.05616354547801 H -6.86426006631081 -4.61378832484762 -1.25342155665045 H -6.70180821393764 -4.75631117633100 -3.73066909072534 C -6.86154877244204 1.44870802316328 -2.02325890948294 C -8.06824034715389 1.08574725590273 -2.63003606581738 C -6.45942497953624 2.78596130948759 -2.02936216350150 C -8.85190065762667 2.05175356544516 -3.25261376138044 H -8.39896944231749 0.05051551264957 -2.61626708408466 C -7.25712585264481 3.74896364940459 -2.63727108842540 H -5.53979935867578 3.09374427099582 -1.54135167768718 C -8.45001037468273 3.38524472095843 -3.25346013566631 H -9.78314928924905 1.76099845189309 -3.73110214272565 H -6.94333245924177 4.78779061883367 -2.61169245653973 H -9.07011281764589 4.14000588074150 -3.72859753143330 C -5.34366635481217 -2.69949927425461 2.28907159160559 C -6.69842146737840 -2.87640125226809 2.58994251845311 C -4.49590295244382 -3.81076364193819 2.29537527327648 C -7.19453473367050 -4.13911540131365 2.89411253229364 H -7.36685826353905 -2.01906607306567 2.57714257553869 C -4.99731722255547 -5.07434044589956 2.59382041989113 H -3.44281974439643 -3.69539809555858 2.05759711481149 C -6.34564671127384 -5.24242300572328 2.89339378906080 H -8.24873866059943 -4.26097907521534 3.12580996205947 H -4.32868553361931 -5.93054153858923 2.59226661397057 H -6.73390832810337 -6.23021496095452 3.12466564450775 C -4.20561399500779 -0.43491044482481 3.61258483632541 C -3.26367415984416 -1.17455371748626 4.33698365117689 C -4.76182803802497 0.71454542362961 4.17368157061151 C -2.88202149092008 -0.76211597641571 5.60664588265867 H -2.82556091740286 -2.07247523791506 3.90957770595425 C -4.37279819393910 1.12533338887151 5.44701813288202 H -5.47127207593249 1.30457105693966 3.60422958329085 C -3.43672817400047 0.38969931430737 6.16372289576121 H -2.15028960926558 -1.34016318606621 6.16386975201769 H -4.79951943982473 2.03177523124064 5.86603629448510 H -3.13303380224114 0.71262559280301 7.15559226805277 Ni -6.37166689860360 0.23793820620243 1.03194497168006 C -8.10698523549167 0.85140878613191 1.00226274431826 C -9.31536763153184 1.41504720636327 0.62493800062461 O -7.40868153732616 3.81884182910126 1.27374273511300 C -8.66489608147886 0.75439645291339 3.26288745184321 C -10.21814240086359 1.64963116733595 1.66027543857029 H -9.52228996670294 1.70160483124267 -0.39944949057842 S -5.94285600864251 3.73068282379717 1.40644465509800 H -8.34001621963920 0.48982352733656 4.26579355772643 C -9.90110909194462 1.32300404738410 2.98011947686850 H -11.17464863825224 2.11636467009818 1.44066027795943 O -5.41091734470729 2.32669863087983 1.54670907036947 O -5.12463520314110 4.57233772499358 0.51088968749518 C -5.60750162086887 4.42701446436505 3.13500547259713 H -10.59673689887521 1.52701019576943 3.78681213600168 F -5.98605281592270 5.71054592207626 3.21748599298087 F -6.29633694646461 3.72830282602548 4.06891780443442 F -4.30169473346248 4.34919384305319 3.44920236412934 N -7.82976887060738 0.54088634961781 2.24262013665129 *