! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.19462187649354 0.45033935630023 -0.04050506958201 C -2.56271899713077 0.76526108357041 -0.28715667159674 C -3.37362248763131 -0.03927158994090 0.58955030887682 C -2.47978242857670 -0.84123679304075 1.38221357382698 C -1.14441477133241 -0.53769780496357 0.98640666379702 H -0.34736059478208 0.85741023227630 -0.57568934202588 H -2.93798119679236 1.45681608562995 -1.03062591184203 H -2.77029110032772 -1.58715403344794 2.10837188741234 H -0.25085815021176 -1.01546936524081 1.36570519554004 C -1.21389502483525 -2.44127070080397 -1.89061543878373 C -1.98357692086140 -3.22067368716510 -0.97736101778019 C -2.10255601057147 -1.59276638391000 -2.61178309703083 H -0.13724495550059 -2.46154975321085 -1.99453066789696 C -3.35334484169055 -2.85216631856356 -1.12035979501115 H -1.59526153717008 -3.93696492256923 -0.26561582552909 C -3.43678654719476 -1.83562727015137 -2.13681514978106 H -1.82932051641023 -0.85937077763475 -3.35815869317393 H -4.18336758450044 -3.24597783457187 -0.54897158602226 Fe -2.26647343374034 -1.21604954977702 -0.60688729615944 P -5.19030116120181 0.04390945408918 0.64039820674191 P -4.93387960632228 -0.92151751683057 -2.62413046627411 C -5.74475949981805 -1.58426921628806 1.28115021434538 C -5.41851669080453 -2.00834644109111 2.57386451147566 C -6.51342900023439 -2.41353104831686 0.46152311853503 C -5.82266624813752 -3.26169114687678 3.01858746656209 H -4.87102001051828 -1.34736660039943 3.24035971625173 C -6.91951439761754 -3.66659593416945 0.91028908917118 H -6.79682185026568 -2.07699208329991 -0.53339412910920 C -6.56707741207280 -4.09484419906973 2.18584095353860 H -5.56585355270573 -3.58509136650770 4.02320870731308 H -7.51680801362964 -4.30053390393328 0.26157926391685 H -6.88559471020043 -5.07118195224840 2.53966865335679 C -5.44057416218505 1.15904590738865 2.07891959725052 C -6.59120240351539 1.05106090162720 2.86659029047964 C -4.52725472569594 2.18371390213086 2.33414353502775 C -6.82438576209056 1.96139135045136 3.88836650753172 H -7.31959760099153 0.27103910382271 2.66775470836064 C -4.76703046313347 3.09456186918682 3.35898631761069 H -3.62656574894321 2.27646648539031 1.73435524499794 C -5.91581706367506 2.98799810823606 4.13454179308782 H -7.72805146775398 1.87452868823296 4.48413147628867 H -4.05195531446289 3.88989432338578 3.54805307449280 H -6.10557003239452 3.70371694541231 4.92923667999140 C -5.98788275819168 -2.27863867202321 -3.29252635996105 C -7.36959901673192 -2.08788296706094 -3.41605163607725 C -5.43196495540503 -3.50854671512567 -3.66396561291589 C -8.17329599193049 -3.11011259981979 -3.91005540967761 H -7.81451293490431 -1.13613257774887 -3.14395526243024 C -6.24254245491177 -4.52576520261835 -4.15762463483000 H -4.36355078184997 -3.67613913895518 -3.56416461635607 C -7.61457256806674 -4.32959755205488 -4.28063869264261 H -9.24271810805085 -2.94671113188188 -4.00578578120947 H -5.79785440932309 -5.47414436011094 -4.44561929109573 H -8.24665890339798 -5.12526465415289 -4.66473333875143 C -4.32413550966324 -0.00337345740073 -4.08714961985671 C -4.08850045965263 -0.63551210911120 -5.30986819325555 C -4.05579153374825 1.35873240800307 -3.94780239948982 C -3.57430830487010 0.09102617361220 -6.37757753565997 H -4.31902000545641 -1.69038355402568 -5.43255665982346 C -3.53628553938544 2.08077572731241 -5.01661605706325 H -4.30327361561694 1.87038461852188 -3.02181039613406 C -3.29240677429494 1.44741766107180 -6.23034747345378 H -3.40291956151687 -0.40094608044516 -7.33065175159032 H -3.35557432459104 3.14550677711750 -4.90558699423747 H -2.90150778353615 2.01442624767265 -7.07041539679610 Ni -6.11639320200823 0.47709515541575 -1.24339841387567 C -9.31164054346488 2.85948201172084 1.10929878384614 C -8.17252181381566 3.55881305567511 0.72411549551200 C -7.16268972349966 2.87215026080129 0.06188848454330 C -7.33573921976576 1.51823312161433 -0.21750052763132 H -6.26001112973952 3.39554470181523 -0.24299950299963 H -8.07748855883128 4.61934302973391 0.94088543613923 H -10.11445057992508 3.36407758535797 1.64691165553142 O -7.06182730969778 0.93133888319090 -2.87692743348481 S -7.56763448796443 2.33163162256114 -3.28562961994878 O -6.50895125140580 3.34983737122441 -3.19895113706059 O -8.90880275690226 2.64756224205060 -2.79320704441516 C -7.81302835329438 1.98527208210795 -5.13240075193344 F -6.65987346608599 1.66117751163565 -5.73481463398085 F -8.30835275809106 3.08188948245278 -5.72257215423360 F -8.68152572932255 0.97547192494521 -5.30552914178609 C -8.52555639244655 0.91595175285760 0.19522204724831 H -8.71646294865857 -0.13965328991841 -0.00694334613437 N -9.49600718087966 1.56160761596222 0.85610118967953 *