%nprocshared=24 %mem=115GB %chk=Nidppf2_open_ICH2CH2Ph_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) C I 0 1 Ni 0.20539100 -0.15792700 -0.44755100 Fe -3.21324900 -2.08229800 2.80345700 Fe 3.07518800 0.39684100 -3.15199000 P -3.40751600 1.29967800 2.45403200 P -1.40305600 -1.57541200 -0.25724900 P 2.22647500 -0.80593100 -0.03175900 P 0.16865800 1.55542900 -1.75495300 C -4.22262800 -0.28206600 2.91388300 C -4.85854300 -1.15124400 1.96474600 H -4.99503600 -0.94369100 0.91689400 C -5.26341700 -2.33788900 2.63662500 H -5.73331100 -3.19516900 2.17291700 C -4.88310600 -2.22027300 4.00728300 H -5.00901800 -2.97462700 4.77317100 C -4.25089000 -0.95367900 4.18255400 H -3.82165400 -0.58192800 5.10196000 C -1.68964500 -2.31771900 1.39926700 C -1.19502200 -1.70613800 2.59627400 H -0.73288700 -0.72874100 2.63498700 C -1.42312800 -2.58815600 3.69065700 H -1.19141700 -2.38603600 4.72835700 C -2.06952100 -3.75702500 3.18095400 H -2.41622500 -4.59872400 3.76676200 C -2.24400000 -3.58759800 1.77522100 H -2.71579200 -4.29079000 1.10245100 C 3.06511300 -1.01519000 -1.64585500 C 4.41106700 -0.70916300 -2.03658700 H 5.16079700 -0.26475100 -1.39621200 C 4.55703600 -1.02111000 -3.42110500 H 5.44239400 -0.84958300 -4.02005400 C 3.30747000 -1.52529700 -3.89534000 H 3.08220100 -1.80978600 -4.91488400 C 2.38858000 -1.52149000 -2.80696500 H 1.34878100 -1.81962300 -2.83524400 C 1.62240000 1.85083500 -2.85000100 C 2.91478600 2.30981700 -2.41980200 H 3.18315700 2.58765600 -1.41127400 C 3.79724700 2.29146900 -3.53986500 H 4.84892200 2.54651400 -3.51992500 C 3.06915800 1.80724200 -4.66680000 H 3.46860000 1.62951900 -5.65691000 C 1.73332300 1.53961200 -4.24526800 H 0.94183000 1.13594400 -4.86045500 C -3.15232900 2.02475200 4.14060700 C -3.88779800 3.09920300 4.66250900 H -4.68343700 3.54623100 4.07443500 C -3.61287800 3.59427200 5.94125900 H -4.19295200 4.42757000 6.32982200 C -2.60487400 3.02180600 6.72003500 H -2.39539600 3.40771200 7.71383800 C -1.86075700 1.95499300 6.20757500 H -1.07090900 1.49899000 6.79930100 C -2.12321400 1.47127100 4.92560000 H -1.52628200 0.65079900 4.53651900 C -4.83545900 2.26290800 1.78411700 C -4.56627700 3.21603600 0.78894600 H -3.54457600 3.37776100 0.45801800 C -5.60232700 3.94817300 0.20470700 H -5.37641700 4.68161900 -0.56508700 C -6.92314500 3.72772900 0.60027900 H -7.73183600 4.28931600 0.13977500 C -7.20331100 2.77827300 1.58744900 H -8.23030300 2.60161500 1.89692200 C -6.16736600 2.05253400 2.17650800 H -6.39196800 1.30930300 2.93631500 C -0.88592200 -3.03623200 -1.26934100 C -1.20348500 -3.10683800 -2.63721000 H -1.89686800 -2.39050100 -3.06643600 C -0.64646400 -4.09697900 -3.44908600 H -0.90649700 -4.13557600 -4.50425500 C 0.23737100 -5.03464900 -2.90938200 H 0.67537400 -5.80192000 -3.54231500 C 0.55137800 -4.97901900 -1.54914500 H 1.24128300 -5.69639600 -1.11375600 C -0.00328700 -3.98996600 -0.73641000 H 0.26730900 -3.95269400 0.31279300 C -3.10771700 -1.24556100 -0.89611600 C -4.02490100 -2.25718400 -1.22066900 H -3.73268300 -3.29994600 -1.13247900 C -5.30905500 -1.93253100 -1.65966100 H -6.01207700 -2.72361300 -1.90894800 C -5.69380000 -0.59143200 -1.77335800 H -6.69637200 -0.33995300 -2.10948500 C -4.78762700 0.42148600 -1.45527800 H -5.07728000 1.46436500 -1.53468000 C -3.49960700 0.09197900 -1.02696200 H -2.78473200 0.87238900 -0.79098000 C 2.60766500 -2.42593400 0.78248500 C 1.98322700 -2.68851000 2.01233900 H 1.34429700 -1.93304900 2.45400300 C 2.13144000 -3.92136800 2.64421600 H 1.62180400 -4.10769600 3.58600200 C 2.90851800 -4.92153600 2.04906900 H 3.01654000 -5.88951800 2.53140800 C 3.53847900 -4.67052000 0.82900200 H 4.14359500 -5.44263900 0.35985700 C 3.39194200 -3.43019400 0.19929700 H 3.87540900 -3.25330000 -0.75630000 C 3.37674000 0.33281900 0.86612000 C 2.99239300 1.67372900 0.99859300 H 2.02371900 1.98110800 0.61469500 C 3.83412900 2.59897400 1.61771500 H 3.52840100 3.63964800 1.68752900 C 5.05991600 2.18541100 2.14496500 H 5.71417600 2.90167900 2.63530900 C 5.43886300 0.84369800 2.04469900 H 6.38686100 0.51371900 2.46186200 C 4.60470600 -0.07626000 1.40532600 H 4.90515300 -1.11790800 1.33271000 C -0.04380400 3.16758400 -0.88777000 C 0.47797200 4.39587300 -1.31823900 H 1.06046300 4.44440300 -2.23371000 C 0.26117400 5.55565400 -0.56741600 H 0.68416500 6.49967100 -0.90206300 C -0.49508800 5.50627000 0.60601400 H -0.64787000 6.40144300 1.20218100 C -1.03316300 4.28823900 1.03011200 H -1.61623900 4.24117700 1.94423400 C -0.79304400 3.12507500 0.30058200 H -1.17819000 2.17062700 0.65318600 C -1.19695600 1.56885000 -3.00581500 C -1.40693000 0.37883300 -3.72224900 H -0.73927300 -0.46179300 -3.55467300 C -2.47225800 0.25803900 -4.61139200 H -2.62080400 -0.67179700 -5.15496700 C -3.36572200 1.32062400 -4.77891600 H -4.21179600 1.22166400 -5.45358800 C -3.17011800 2.50479300 -4.06676800 H -3.86191800 3.33444800 -4.19123400 C -2.08747300 2.63373100 -3.19119200 H -1.94597100 3.56113600 -2.64405200 I 1.73410200 0.33402300 4.57765700 C 1.48429900 2.49898200 4.82103200 H 2.49711800 2.88633600 4.93887200 H 0.92668200 2.62630600 5.74937600 C 0.76066800 3.12392900 3.63153600 H -0.21947300 2.65659500 3.51047300 H 1.32351500 2.93059200 2.71654300 C 0.60263500 4.61324400 3.85416700 C -0.58877600 5.13145600 4.37837500 C 1.64278000 5.49868200 3.54332100 C -0.74643500 6.50588900 4.56285100 H -1.40196600 4.45565500 4.62319200 C 1.49084200 6.87314700 3.72978000 H 2.57288200 5.10697800 3.13881900 C 0.29195200 7.38216300 4.23641200 H -1.68284600 6.89064700 4.95877500 H 2.30368700 7.54725200 3.47222600 H 0.16906400 8.45291300 4.37621800 I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** Ni Fe P C H 0 6-311+G(d,p) **** I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657