! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.53893879580992 0.27140551769344 -0.04425279102179 C -2.94305334567408 0.51377032134991 -0.07209650637919 C -3.57708475951428 -0.38645887448533 0.85550502305174 C -2.53888236656793 -1.18659657170045 1.44458131073486 C -1.29064665791096 -0.77955927979809 0.88688910891625 H -0.80044157821805 0.76670436108955 -0.66027405122178 H -3.45281806265909 1.21859144305117 -0.71613579136782 H -2.68682276065545 -1.99842591433127 2.14277933526991 H -0.32811945874297 -1.22454753687922 1.10249325613579 C -1.59806205041250 -2.61088608365334 -1.94915355710643 C -2.37815426274835 -3.41106933415059 -1.06331561381327 C -2.46944073753352 -1.69399340343866 -2.60848541789332 H -0.52353593314312 -2.65704017986169 -2.06817297904659 C -3.73531692139745 -2.98692322126243 -1.16452449767626 H -2.00320732611200 -4.17288569506001 -0.39301775324282 C -3.80478732304980 -1.91916096305685 -2.12816632467250 H -2.17114152895415 -0.92269626514844 -3.30474783399481 H -4.56483498803927 -3.36857513568195 -0.58342408873642 Fe -2.57992478926093 -1.41993685072132 -0.58508678038580 P -5.38768228238798 -0.50012706194404 1.03662605583134 P -5.33956310866470 -1.00072031474932 -2.48079045726913 C -5.64160495221857 -2.06111058763249 1.97049735132250 C -5.11288481017923 -2.25876004999418 3.25008760602451 C -6.42677925555747 -3.06140328601266 1.39382758296753 C -5.34329553609871 -3.45204127356763 3.92488951796940 H -4.53975919080900 -1.46694510673951 3.72601285385232 C -6.66031250293559 -4.25443836687759 2.07143599244214 H -6.86776400293379 -2.88779565246232 0.41299708379222 C -6.11340606485992 -4.45246611540044 3.33490924404817 H -4.93143939156320 -3.59803498582410 4.91947031290413 H -7.27963646600962 -5.02230610422999 1.61700611686019 H -6.29870233109071 -5.38027990388099 3.86865426491760 C -5.75769870971999 0.78266739430346 2.30315694307808 C -6.79737675297493 0.58681185163006 3.21934608146341 C -5.13112542749192 2.03124089894998 2.24220478522391 C -7.20024909891077 1.62166575379372 4.05592332378094 H -7.30665222788120 -0.37006307556317 3.27341274894957 C -5.53520435933410 3.06254234427274 3.08368393755535 H -4.32285518504885 2.20169949063499 1.53655384242943 C -6.57311189586209 2.86302143191783 3.98922606286599 H -8.01584701367477 1.45420681101142 4.75337912288670 H -5.04004943783320 4.02758844501890 3.02585635038883 H -6.89380755462099 3.67225323436662 4.63878101642858 C -6.11767349966054 -2.03708598435417 -3.79272882930543 C -6.96246855970584 -1.43397069837715 -4.73145949404758 C -5.97052105710666 -3.42673597516704 -3.80883835166213 C -7.64208430579652 -2.20470062401590 -5.66702744569648 H -7.07080053128406 -0.35293872813321 -4.74108700191681 C -6.65546485448377 -4.19605091517049 -4.74560025434605 H -5.30696963852894 -3.91232386483067 -3.09907081568924 C -7.49417244571070 -3.58971902081450 -5.67492855343628 H -8.28664188600578 -1.72110350484251 -6.39579801592683 H -6.52611711564441 -5.27469995766961 -4.75102509754623 H -8.02571026405353 -4.19153035897142 -6.40630247551354 C -4.76822967779482 0.46228928000623 -3.43435166069962 C -4.12698229073744 0.34481392422508 -4.67217299570083 C -5.02577067345194 1.73309131102129 -2.91455594255890 C -3.72223260041877 1.48283371463709 -5.36022586538418 H -3.95953764975409 -0.63936920213828 -5.10311784396159 C -4.62409863728596 2.87187490241312 -3.60699644091861 H -5.56448318739953 1.82753698363806 -1.97240264542921 C -3.96676816571723 2.74729507160382 -4.82651311534489 H -3.22257799425955 1.38432018905641 -6.31983933594073 H -4.83906746773912 3.85393522572034 -3.19593091036650 H -3.65550294019306 3.63491755464286 -5.37016308363592 Ni -6.56200055043757 -0.38218828025172 -0.79709191455143 C -8.43734992122138 2.25927107585347 -2.16116061598766 C -8.58148153794322 0.94844425243171 -2.52076617594869 C -8.41593426471244 -0.08630674033459 -1.54909865911787 C -8.26544131130235 0.35581322768592 -0.18718188803046 H -8.78715172141540 -1.08742913963993 -1.76588931498137 H -8.83825899263511 0.68664627422823 -3.54320058871341 H -8.54016919207240 3.05223061062243 -2.89873804078248 O -8.69495164469584 -0.49148562217584 0.90387705965052 S -10.21481132590709 -0.31555002163247 1.51516129430978 O -10.89935202727080 0.82635125340492 0.92548930075222 O -10.11831523630370 -0.55022027012017 2.94917930860173 C -11.00373231538841 -1.88528840300643 0.79025526321327 F -11.06922512900013 -1.79499056099897 -0.54089665964720 F -10.27795338391134 -2.95599199736009 1.12399723440247 F -12.23661976629531 -2.01408852616480 1.28518814379882 C -8.15651385434634 1.75986383329313 0.06275706968443 H -8.03161882113503 2.09474364236342 1.09455893394991 N -8.18274035620827 2.67144596434679 -0.88056036383846 *