! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -2.00540649177238 1.42211007302600 1.42607809159472 C -3.28033739600854 1.53310151515344 0.79907497854529 C -4.19948509893032 0.67440497916752 1.49880670744335 C -3.46559609403597 0.03212392803439 2.55445875848586 C -2.11834990395049 0.49567074513869 2.50474514048402 H -1.09935289878674 1.91895392311641 1.10569038630124 H -3.52356078342302 2.13379978778839 -0.06612347211102 H -3.85490220451251 -0.71617380230072 3.23040376259398 H -1.31206516650392 0.16270636562409 3.14516642823994 C -1.09206268694764 -1.43966127151026 -0.11650938580828 C -1.90813841487641 -2.31317686358020 0.66324405755855 C -1.90851929201437 -0.85370084982764 -1.12855000747799 H -0.04435799987134 -1.22815403462259 0.05153875386392 C -3.23662104219819 -2.26104740772788 0.14466816086694 H -1.58939588419496 -2.88193143317065 1.52669146454266 C -3.24155850787297 -1.35948819444002 -0.97666988227212 H -1.59693927573373 -0.12764841150057 -1.86754922729946 H -4.09543600194451 -2.79270556860204 0.53330026155383 Fe -2.65024837427514 -0.40378265296254 0.73336464677601 P -5.93422677140605 0.43825032450521 0.99470935783828 P -4.70755432983567 -0.88032473385620 -1.95708370396856 C -6.41932598192103 -1.11629782679813 1.85090926188792 C -6.47131020599095 -1.20668057567921 3.24629686738076 C -6.75006615699861 -2.23395185839875 1.08320331300460 C -6.81534491339566 -2.40711322043742 3.85740885592216 H -6.25881671695482 -0.33001966783615 3.85322616978578 C -7.09363807875827 -3.43619691679700 1.69572656983722 H -6.74512859955484 -2.15590314005328 -0.00108422181693 C -7.12024829379515 -3.52564941928565 3.08353994612741 H -6.85242964544681 -2.46893424358976 4.94142802456397 H -7.34658386402575 -4.29763369994712 1.08396389090566 H -7.39093463815837 -4.46130500555014 3.56481753683294 C -6.82840220468200 1.71004718623934 1.97284710901082 C -8.16950338701975 1.49680672788274 2.31100932489116 C -6.24127767185305 2.94506130140471 2.25506744553952 C -8.90702973490832 2.50356262207988 2.92134797937694 H -8.63388610859292 0.53548531523445 2.10458158153093 C -6.98583584057894 3.95233560409262 2.86068268452966 H -5.20346829811317 3.12728886805405 1.99139228318139 C -8.31848862612042 3.73652645513900 3.19248397693640 H -9.94647915801954 2.32645297179474 3.18338475650022 H -6.52243301475710 4.91386580888211 3.05975155703763 H -8.89925232053977 4.52696150807204 3.65873422499139 C -5.35851427322935 -2.53302113266077 -2.44636639236515 C -6.72724835709087 -2.64729569217663 -2.70895291064760 C -4.54863952300030 -3.66970719713321 -2.54321414475069 C -7.27320284311614 -3.87176897781928 -3.08050403415621 H -7.36902010525326 -1.77376429249099 -2.61803077089242 C -5.09834300052882 -4.89360964180438 -2.91153936678106 H -3.48845626468005 -3.60099727384259 -2.31477980029395 C -6.46017579523287 -4.99685914112879 -3.18303356133969 H -8.33812930278548 -3.94542766923285 -3.28228933469636 H -4.46077654043541 -5.77041571677810 -2.98205846390762 H -6.88717203553887 -5.95452332562247 -3.46739079438216 C -3.91442844475123 -0.22365525955668 -3.48405536734534 C -3.35403283023085 -1.04158972709107 -4.46863809940667 C -3.86200509514823 1.16575963761131 -3.62965297647688 C -2.74259477256441 -0.47435552791376 -5.58151650633110 H -3.40464584277710 -2.12260184275999 -4.37479645024282 C -3.23875876952640 1.72862357313205 -4.73984735694527 H -4.32544182379056 1.80489098941840 -2.88277659335152 C -2.67947284975855 0.91070719896506 -5.71651881927836 H -2.31637350194300 -1.11612579473691 -6.34753623964066 H -3.20340957973740 2.80928920355081 -4.84389369123357 H -2.20213347736194 1.35041259947902 -6.58782379899997 Ni -6.22844765179191 0.48424022474091 -1.13885829037841 C -7.82526537624469 1.51613215215156 -1.43729115305235 C -9.12505701012206 0.94965752244436 -1.19711108018273 O -7.82363292989524 2.93937466067287 -0.92986436038178 C -7.79881000718744 0.61517356529181 -3.61394593021900 C -9.72281508726770 0.26889679791161 -2.21894373272054 H -9.59789550233659 1.08469013261621 -0.22981792135375 S -6.60196525993889 3.93639935734851 -1.19250883374688 H -7.22299687344006 0.48070658633973 -4.52879897507939 C -9.07613703904681 0.14273162801272 -3.47932468845417 H -10.70149130755754 -0.17855543784798 -2.06816754980967 O -5.29855690542449 3.27376986438412 -1.09960854516685 O -6.89671561585662 5.14355727421552 -0.43450230002010 C -6.83534060152883 4.42147336359435 -3.04304975160754 H -9.57056453218139 -0.34249444044560 -4.31392991438392 F -5.94828571999152 3.79388572873753 -3.81497936049769 F -8.07109362407359 4.13321693346554 -3.45151348368731 F -6.63589839301229 5.73954819007979 -3.14726531882846 N -7.16182245534056 1.28905269492237 -2.61080775267303 *