! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.97250946077310 4.10568972634953 0.98121899032725 C -1.59868692111535 3.15601582259733 -0.01451323807370 C -1.99222859615387 1.84926718071534 0.44607911766394 C -2.60898564286199 2.01832351842438 1.73337180481097 C -2.58779584022836 3.40417444437368 2.05934001435827 H -1.77957636254701 5.16948729737051 0.93955272067873 H -1.08971527610764 3.37583583673389 -0.94303472048015 H -2.98473227897176 1.21714616656385 2.35487435120208 H -2.94445622903479 3.84106455542810 2.98253303169304 C 0.70610782947312 3.52725292574226 3.02850454963312 C 0.30922626411626 2.23950946901466 3.49368288278075 C 1.24239621777745 3.38493498803388 1.71541132323986 H 0.57972814327330 4.46189817215679 3.55891953720100 C 0.59886269527936 1.29119823873625 2.47197728719215 H -0.16923552062605 2.02241911250983 4.43914377192337 C 1.17374127941034 1.99341589073546 1.35368285404316 H 1.58610002805099 4.19522208389201 1.08975639062182 H 0.39533809025158 0.22856753054171 2.50169174844876 Fe -0.67458723259985 2.70044189121740 1.73801938114830 P -1.63438576859468 0.24174619959810 -0.33999416913759 P 1.63293916199859 1.14580236940172 -0.18875798140779 C -2.69225651894500 -0.86162722897990 0.67215831993934 C -4.07381668165362 -0.92723599431774 0.47559440805281 C -2.10028176724294 -1.61631271156236 1.68421990459469 C -4.85246298916882 -1.73736143345303 1.29336593128173 H -4.53827947858807 -0.35588758501216 -0.32355160503337 C -2.88282947163508 -2.42457669480867 2.50141344656505 H -1.02105240973758 -1.61955271185013 1.80366384820954 C -4.25851699974110 -2.48394719791031 2.30869856550087 H -5.92478148780697 -1.79484861847269 1.13000450690784 H -2.40660231526375 -3.03274121049024 3.26405772840910 H -4.86814452952709 -3.12747020584296 2.93658648966731 C -2.51898799285103 0.35411358621772 -1.95005421868215 C -3.38084503844063 1.40955974613094 -2.26052635599178 C -2.29413206770043 -0.65209436736954 -2.89796031023263 C -4.00783991563266 1.45951644747423 -3.50267725333812 H -3.56561016618444 2.19410602550695 -1.53285796116918 C -2.92876861507804 -0.59854872634442 -4.13362465534118 H -1.62943863391305 -1.47888849419615 -2.66363327487698 C -3.78284577741125 0.45788142779280 -4.44130487428851 H -4.67696898596492 2.28374931694186 -3.73327790613686 H -2.75194391148989 -1.38792904136711 -4.85842784059026 H -4.27376157769033 0.49796483950032 -5.40959181250880 C 3.46841417296648 1.14438580887104 -0.08514446326156 C 4.24920562998630 1.27710037783920 -1.23510477024811 C 4.09341875175689 0.95855175937894 1.15077107740731 C 5.63742733975934 1.21686559274675 -1.14938995472282 H 3.77712948481085 1.43205121697909 -2.20098330406160 C 5.47870968496974 0.90327547826993 1.23281949406668 H 3.49452302029552 0.84979282625796 2.05051654974054 C 6.25414885534625 1.02851768900473 0.08236365383546 H 6.23538913012854 1.31606029348013 -2.05062464953383 H 5.95437839105034 0.75680060024192 2.19807121385579 H 7.33725327577834 0.97965218774419 0.14753868300707 C 1.34365411523050 2.33660452538660 -1.55998283972201 C 1.94962630730964 3.59818692978056 -1.58194014741064 C 0.50912548043688 1.96381488258717 -2.61512802340554 C 1.66947444835900 4.48955095332283 -2.61037241945895 H 2.66339179747125 3.87294629706371 -0.81101565180349 C 0.23244448337164 2.85608066074919 -3.64749209151161 H 0.06906851314497 0.97055490115080 -2.62802078492582 C 0.80014076486671 4.12528268564396 -3.63801279893477 H 2.13930554680453 5.46893663507468 -2.61685464506030 H -0.42927830988143 2.55177448489745 -4.45322512523043 H 0.58282660904525 4.82629087625169 -4.43885076682429 Ni 0.49429930845656 -0.63760141468949 -0.45449772983006 C 2.15723744989477 -1.52455789577889 -0.38735261604263 C 2.66823963715078 -2.11664648635317 0.69420284008457 C 2.93394515610106 -1.86714030563186 -1.63787516942175 O -0.40095802379234 -2.30351455451771 -0.91336009551514 C 3.85519502446577 -2.98566322165597 0.34550721266003 H 2.25167256373238 -2.07840709021953 1.69740829908799 C 4.22520111944070 -2.51079499826909 -1.07800489378062 H 3.14230777069172 -0.99477175133836 -2.27136625382415 H 2.35104810840522 -2.57562624104747 -2.24047548145975 S -0.10930095086240 -3.74959569781311 -0.46948751479609 H 4.68672067606066 -2.87532394386552 1.05358616391351 H 3.55323609706948 -4.04315632433998 0.35262163254513 H 5.00740513146499 -1.74486986424448 -1.01126743551635 H 4.59622757514618 -3.32203253357604 -1.71195750997795 O -0.13178164062138 -3.92633375019970 0.98911238225718 O 0.93964825795456 -4.41571642828659 -1.24907166454925 C -1.72440105746704 -4.51917394549916 -1.09181428474250 F -1.85060728260700 -4.34303280537637 -2.42005663158398 F -1.72293814050667 -5.83436699367939 -0.83561987772698 F -2.79018852153535 -3.96798600406473 -0.49156033638407 *