! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.90355361400419 1.44478656757952 -1.19330941616178 C -3.19842437170696 1.54512531361641 -0.60713729517756 C -4.08373526794497 0.67643182307550 -1.33538543779242 C -3.31479267412095 0.04577975963435 -2.37195503622582 C -1.97361370593234 0.52027416289560 -2.27780742975179 H -1.01239576621346 1.94989867121663 -0.84511560425802 H -3.48613508540060 2.15571691828743 0.23825324822111 H -3.68353761659017 -0.69613020967998 -3.06701118646174 H -1.14425345650199 0.19631563066933 -2.89284349490000 C -1.01109246354648 -1.40127169573335 0.38228053197808 C -1.75919448087492 -2.28042970244430 -0.45664737275832 C -1.89530290247207 -0.85817090414477 1.36031871508493 H 0.03756949871760 -1.15773922775268 0.27489797014610 C -3.11415155745264 -2.27619607490415 -0.00925903835427 H -1.37890103637614 -2.82210024986771 -1.31251731090169 C -3.20315773351295 -1.39660331613143 1.12615327549676 H -1.64048056414735 -0.14205475519380 2.12984738667098 H -3.93628103222710 -2.82379474089202 -0.45159063975439 Fe -2.55295316343396 -0.39195891316136 -0.52875686280574 P -5.85066205983891 0.47605753401333 -0.95227776394203 P -4.73977926625195 -0.99914280837891 2.02909875267323 C -6.31205693419655 -1.03465171364633 -1.89562452432716 C -6.39952543358484 -1.02054908857362 -3.29145133996747 C -6.57550271751263 -2.21949302378175 -1.20718729277611 C -6.71698494516146 -2.18448221261406 -3.98299072005456 H -6.23205221214443 -0.09349182042404 -3.83416076624056 C -6.89080009562295 -3.38435721706205 -1.90036873452030 H -6.54371757083043 -2.22410005344322 -0.12111681830847 C -6.95751712816712 -3.36917177093577 -3.28999292056508 H -6.78445693063454 -2.16477261291378 -5.06706831073650 H -7.09413875987300 -4.29893174359875 -1.35016778326609 H -7.20981981964822 -4.27518596404683 -3.83382829431057 C -6.61257075194605 1.80753788882299 -1.95730285456160 C -8.00888446079184 1.87631488704515 -2.00959439879794 C -5.84838671390065 2.75320017090179 -2.64269025237025 C -8.62710139839551 2.87708793002897 -2.74611135346319 H -8.61107080213329 1.16473543414393 -1.45230711923838 C -6.47541083015510 3.75628046740936 -3.37527751033276 H -4.76440619023145 2.72020220459289 -2.59518827232838 C -7.86250713242087 3.81984232814524 -3.42930872020065 H -9.71154377966963 2.93060973681314 -2.77214958472978 H -5.87367803334574 4.49724977253262 -3.89325035138662 H -8.34968729619060 4.60998408345205 -3.99357833433288 C -5.37322996703429 -2.68556907532593 2.39726439403412 C -6.75428825617461 -2.88539524132947 2.46406964616781 C -4.51375841902797 -3.77117850235172 2.59916574871672 C -7.26980378675325 -4.14778533191694 2.74213029774371 H -7.42680165544871 -2.04887343935343 2.29271675993124 C -5.03198953698417 -5.03167635065764 2.87545378680672 H -3.43817812161284 -3.63017704447472 2.53223357374426 C -6.41004164607761 -5.22215365670616 2.94861417306853 H -8.34566717237813 -4.29047917821077 2.78925768741529 H -4.35731914331993 -5.86882216425238 3.03041962166252 H -6.81165715801583 -6.20903933698411 3.16069185803760 C -4.08952670292063 -0.39033018587438 3.64061333697130 C -3.96927405501473 -1.19694162236772 4.77411748743679 C -3.73308023359706 0.96145630350085 3.71749133360387 C -3.48447181181914 -0.66076403961785 5.96400501577647 H -4.26115482648084 -2.24198550563465 4.73431625797666 C -3.23960914358730 1.48831719217253 4.90588525271571 H -3.86352867357829 1.60863091294650 2.85442361942036 C -3.11418082281817 0.67861816303282 6.03166718410401 H -3.39926718284888 -1.29454887354677 6.84220351077342 H -2.96831886561851 2.53901473398321 4.95322398251508 H -2.73911225982313 1.09392013957128 6.96269996062531 Ni -6.25633665174510 0.38121508437201 1.18879909892581 C -7.90535935631200 1.13692496135579 1.45535089218925 O -7.82676578634856 3.03141697057435 1.04260340094765 C -8.32281572825534 0.10021909050843 3.58153339926941 C -9.84454263450653 -0.01106580677566 1.73201908676471 S -6.46530550575559 3.71309201964754 1.13464996601678 H -8.09080054899845 -0.06679497175085 4.63098067252021 C -9.48478545649603 -0.40819616092019 3.03097881030355 H -10.79711614572018 -0.31677850830207 1.30114172036201 O -5.39138558361282 2.74927115758622 1.51005598921597 O -6.19205081306021 4.66281496035177 0.05739352049424 C -6.65855293924204 4.78178149062063 2.68621607315859 H -10.16316371951103 -1.02126683418422 3.61538268883393 F -7.61783665511193 5.69596932153289 2.51138946944043 F -6.97768895726603 4.02165574587615 3.74896383411851 F -5.50276027331419 5.41053780099563 2.94855026372351 C -7.45868965766812 0.90021378053838 2.80754525466110 H -6.69075968537802 1.49343995646968 3.29666099504812 N -9.08160033437374 0.77897578934943 0.98735375054828 *