! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 Ni -0.19794076174779 0.42830613603304 0.00181454431693 Fe 2.52217820694701 3.03605521951080 -1.90398267439725 P 1.13076844328968 1.88144494848530 0.94241055834291 P 0.20991654763746 0.59848281263640 -2.13603810961906 C 2.61602256222040 2.48802099969240 0.05229812678637 C 0.94203941754981 2.13744033760591 -2.81430901431348 C -1.25007836792264 0.35939986144261 -3.24268119193661 C -1.65110187183859 -0.92614323177007 -3.62606083025001 H -1.03164199389605 -1.78333659309058 -3.37544628917550 C -2.83428696627007 -1.11939446511639 -4.33067793533899 H -3.12679796723386 -2.12406323887030 -4.62359003772611 C -3.64329996542199 -0.03398672095511 -4.65506845685393 H -4.56848140761214 -0.18531525843010 -5.20347639011715 C -3.25589591426962 1.24751163804658 -4.27268061290825 H -3.87737150490484 2.10217135487846 -4.52536323511588 C -2.07058975143384 1.44279600252101 -3.57095729506538 H -1.77681036981542 2.44928289733609 -3.28489721295559 C 1.38292202872727 -0.64068352770329 -2.87270711278528 C 1.47387363199990 -0.84122939084978 -4.25480495094017 H 0.82123641612605 -0.28556348660994 -4.92344759320202 C 2.38748614323430 -1.74823262167169 -4.78022201083864 H 2.44715947190076 -1.89101236751857 -5.85569807955258 C 3.22116929199069 -2.47395461234393 -3.93198944139113 H 3.93188473978701 -3.18511147123357 -4.34362204630763 C 3.13139515911894 -2.29114016503687 -2.55628338109220 H 3.76848779624364 -2.86158591845293 -1.88621059702457 C 2.21456516412650 -1.38274930622767 -2.03354061945323 H 2.12988511658696 -1.24803386355988 -0.95755692979865 C 0.58752667877392 3.45882161229273 -2.36986983280349 H -0.16816007619448 3.69589091924050 -1.63526951892960 C 1.44616957787783 4.39914974727984 -3.01011231892853 H 1.44589605660551 5.46834324248933 -2.84458744803549 C 2.34020156802205 3.67631583910981 -3.85281228456370 H 3.14323368035434 4.09979369771872 -4.44187759985915 C 2.03442513702260 2.28827351576531 -3.73975132183028 H 2.57234349423275 1.48306140467690 -4.21895480523181 C 3.47272403182573 1.65703474191952 -0.75073518268534 H 3.37002796792309 0.59026847956712 -0.88685514188763 C 4.43814074987078 2.48640054455340 -1.39308733687375 H 5.19266758452884 2.15154306198928 -2.09246782309768 C 4.19134740729487 3.83434888220618 -1.00026861890627 H 4.72467652366302 4.70811664862728 -1.35126222852883 C 3.07633806726127 3.84205410869997 -0.11171408603268 H 2.61798173350564 4.72112380218939 0.31791908779020 C 0.39897886139184 3.52079626778026 1.42724209545184 C 1.04478673870158 4.37553376812679 2.32788507437713 H 1.98143860409183 4.06607413244115 2.78438678234938 C 0.49976072862815 5.61508490230555 2.64376015039421 H 1.01463963298076 6.26735248257616 3.34379686439268 C -0.70243785947396 6.01923808755542 2.06707250156820 H -1.12938632021735 6.98640018089111 2.31737546497500 C -1.35685888758254 5.17497845759190 1.17662816714588 H -2.30000069126936 5.47669133891144 0.72970138798762 C -0.80901472186859 3.93335194609319 0.86413237154216 H -1.32684209940440 3.26512732424941 0.18004346860541 C 1.85494105578441 1.36702284955302 2.56384339028601 C 1.12117073849497 1.52305169787265 3.74619377318513 H 0.17212707258608 2.05313412782960 3.72717176934099 C 1.59692897638896 1.01388432920302 4.94925165045049 H 1.01579952025441 1.15008165386836 5.85725463195440 C 2.80818231657893 0.32857978812639 4.99105779471511 H 3.17906932839429 -0.07085275853881 5.93049213951464 C 3.54140682773970 0.16225241022757 3.81951634645960 H 4.49110100693001 -0.36516580272089 3.84221924426964 C 3.06907808722070 0.67615684091027 2.61572996512173 H 3.65861834551487 0.54955850136369 1.71159957854232 C -2.30732173257710 0.57340678543827 0.12433641409582 H -2.61257151754769 1.47087419197983 -0.41602419704095 C -1.76866121491899 0.72073004122527 1.39634759034161 H -1.68031523039800 1.73198266531990 1.78614705098867 C -1.77500953110453 -0.37843340777248 2.44576393505932 H -2.66537584461997 -1.00205373055326 2.30768573641549 H -1.88032188011194 0.07947299537252 3.43671495068542 C -0.49639453747769 -1.24772533253226 2.43539823877022 H 0.23747884652601 -0.80930893379226 3.11733274524141 H -0.72343889040921 -2.25069631368914 2.83432323938962 C 0.14621801449562 -1.36262163151893 1.07372145532602 H 1.22288178358689 -1.53925409879108 1.08854615840685 C -0.55552087635445 -1.66262714030355 -0.08716155667540 H 0.01289077082213 -2.06151415196651 -0.92437036858514 C -2.04507829457061 -1.95831898065413 -0.11681211822675 H -2.33514932289460 -2.43594055232370 0.82575882752778 H -2.24355400946584 -2.69865983260200 -0.90121147294192 C -2.91940069513783 -0.71072703806569 -0.38144386988550 H -3.08083079782292 -0.60836711606968 -1.45824983269360 H -3.91808577957185 -0.85520716199167 0.06401774028862 *