! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.64102661037490 0.39568430065669 -0.06742871287306 C -3.04887185385401 0.61346399638832 -0.11024990497909 C -3.67510277727317 -0.28545223674250 0.82416401556446 C -2.62809369767619 -1.06097990409713 1.43146192666692 C -1.38240181083091 -0.63923372794405 0.87874779404188 H -0.90637557445820 0.89600285127488 -0.68396512464416 H -3.56459869601772 1.29977296413832 -0.76939685187486 H -2.76775465738245 -1.86587568653862 2.13939975975510 H -0.41420501136330 -1.06494855581102 1.10745155443703 C -1.63768674193188 -2.51107255941269 -1.93546178835843 C -2.41493030888054 -3.31192766537108 -1.04787189684882 C -2.51578673260864 -1.61485528546407 -2.61408087299793 H -0.56149746266485 -2.54327754204961 -2.04367535742889 C -3.77700124829449 -2.90804287357288 -1.16824307489826 H -2.03601694142113 -4.06045930596961 -0.36492604200370 C -3.85283809848399 -1.85291432449970 -2.14505211907961 H -2.22187207299252 -0.84758616527490 -3.31663194755573 H -4.60575509837954 -3.29418259954281 -0.58954628287073 Fe -2.64923148561051 -1.31964008769260 -0.59500905167602 P -5.48531383800576 -0.44033156642016 0.98195591419820 P -5.39262328421283 -0.94880317771338 -2.52235029455492 C -5.69614216356909 -1.96983571890239 1.98120196128231 C -5.18410623056465 -2.09192580966011 3.27741083810281 C -6.42070101413012 -3.02981759336687 1.43201690345499 C -5.37239234800010 -3.26633360664394 3.99704336895867 H -4.65142903919125 -1.25772998436148 3.72736479025393 C -6.60944291907891 -4.20590913903593 2.15308821071567 H -6.84524285552907 -2.91812089822665 0.43477662550313 C -6.08061790659916 -4.32652073517630 3.43401638949531 H -4.97177358436202 -3.35308128462703 5.00310671223944 H -7.17610438311989 -5.02351072782146 1.71689943790387 H -6.22885257329408 -5.24166843494077 4.00023871421912 C -5.91378970125964 0.87754914523657 2.19180294977524 C -6.99332891158961 0.70142695678399 3.06580330776163 C -5.32549154367561 2.14214940095582 2.09119447479332 C -7.46985095611058 1.76723558752089 3.82154471438461 H -7.46637750043051 -0.27344907074427 3.15381231404628 C -5.80718384881850 3.20724634599790 2.84574172575106 H -4.48924273232270 2.29992793698341 1.41617271663576 C -6.88321567853672 3.02552990663655 3.70946741552508 H -8.30773046270164 1.61521310530868 4.49620833474212 H -5.34336739177123 4.18487744719722 2.75179562702700 H -7.26403080684096 3.85984463770225 4.29113332965875 C -6.16522096827340 -2.02555282812062 -3.80720736880587 C -6.98347694534559 -1.45027571547180 -4.78610206428247 C -6.04563221489528 -3.41717553341630 -3.75909770555420 C -7.66270904325134 -2.24980153223632 -5.69764201727633 H -7.06968518756657 -0.36892049934879 -4.84942816956514 C -6.73004419157455 -4.21545717512949 -4.67161507036106 H -5.40212971259683 -3.88300700911357 -3.01826555392571 C -7.54202938732025 -3.63631170323428 -5.64122796413402 H -8.28530476449334 -1.78702977287869 -6.45830511841415 H -6.62076534623238 -5.29546641202794 -4.62676372784765 H -8.07316204021106 -4.26034860114840 -6.35405565765029 C -4.81339746089536 0.48141884357734 -3.52073471400180 C -4.17085182297522 0.32079923072142 -4.75349391351263 C -5.06710495296629 1.76936158980203 -3.04539606204543 C -3.76708542065205 1.43450999879518 -5.48029163892739 H -4.00341805017823 -0.67747273453945 -5.15076888469259 C -4.67072748691923 2.88445290424669 -3.77763514250655 H -5.60341554910418 1.89473184991492 -2.10660013320427 C -4.01493945991194 2.71702781640806 -4.99237572789486 H -3.26843176632299 1.30304995468260 -6.43650993447748 H -4.89461213793088 3.87940464076874 -3.40464919438035 H -3.70999558584648 3.58531106653329 -5.56966355112046 Ni -6.63445448055510 -0.35202388128538 -0.84609942630381 C -8.36540013422780 0.40446723379236 -0.19928437924190 C -8.57322562509779 0.96434024547231 -2.58122313803252 C -8.12916508548360 2.61209988256906 -1.10796607689625 C -8.17118904200349 1.80948675083946 -0.00747792993074 H -8.05220444397450 2.22695327234918 0.98597971380889 H -8.74117488586022 -0.18792850282455 0.63321218489166 N -8.36703363627366 2.24970918448054 -2.38161811909815 C -8.51189666068316 -0.03199363283871 -1.56761551041547 H -8.90433578928222 -1.02060321512399 -1.80371480088189 H -8.81220612839723 0.66608144560891 -3.60219049321794 O -7.76022205535228 3.96981819933379 -0.93258153822031 S -8.93661791449378 5.11820962898585 -0.98361927563639 O -8.38156875873334 6.26799511675724 -1.67656495226351 O -10.23854836189254 4.53676469954575 -1.26854397383085 C -8.92927135323080 5.56457326663897 0.86245896826810 F -9.29522604495776 4.50718618281320 1.59381326168193 F -7.71177525282139 5.96097684806383 1.24037016291969 F -9.79946679700186 6.55879797088005 1.06184665273076 *