%nprocshared=24 %mem=115GB %chk=B-I_t_optoss_solv_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) guess=(read,mix) B I opt in solv - sp bb oss 0 1 Ni -2.54360100 1.98783800 0.00231300 Fe -1.89846400 5.27459200 -2.60078900 P -1.72037300 4.04139200 0.61399700 P -2.43443200 1.91218400 -2.26567500 C -1.21150000 5.24400700 -0.66119200 C -2.71637100 3.47715400 -3.14304100 C -3.60391200 0.75990100 -3.09072700 C -4.08317100 -0.32844900 -2.34744600 H -3.75950700 -0.46169700 -1.31845400 C -4.99519100 -1.22078600 -2.91490000 H -5.36897900 -2.05321300 -2.32567300 C -5.43578200 -1.03175100 -4.22682500 H -6.15087300 -1.72248700 -4.66570200 C -4.96558900 0.05470800 -4.97118300 H -5.31452500 0.21034300 -5.98875600 C -4.05737200 0.95038600 -4.40584400 H -3.71850700 1.80805100 -4.97959700 C -0.76066700 1.38859500 -2.82575200 C -0.49319700 0.96940700 -4.13764300 H -1.29903000 0.90371700 -4.86286400 C 0.80526000 0.62335900 -4.51507800 H 1.00238700 0.29989200 -5.53373800 C 1.84728400 0.68519100 -3.58525400 H 2.85682400 0.41279200 -3.88128500 C 1.58633100 1.08253700 -2.27193800 H 2.38870200 1.11728300 -1.53989100 C 0.28751500 1.42732300 -1.89260200 H 0.08136300 1.72182500 -0.86621700 C -3.75288800 4.40340500 -2.78125600 H -4.45695100 4.27777200 -1.97116000 C -3.67145900 5.52332900 -3.65397000 H -4.29333600 6.40705200 -3.60239700 C -2.58792000 5.30717200 -4.55750400 H -2.23623300 6.00283100 -5.30875000 C -1.99892100 4.04613000 -4.24998700 H -1.12807300 3.61393900 -4.72337500 C -0.13044200 5.03533500 -1.58673700 H 0.48731100 4.14982800 -1.64678300 C -0.04242500 6.17678500 -2.43416100 H 0.64672200 6.29865700 -3.25989700 C -1.06794900 7.09294000 -2.05253600 H -1.29568700 8.03315800 -2.53814600 C -1.78645000 6.52445700 -0.96032900 H -2.64429500 6.95716900 -0.46482100 C -2.94321000 4.98199700 1.61791800 C -2.61955800 6.18122500 2.27227800 H -1.61210400 6.58162500 2.20542400 C -3.58567800 6.85909800 3.01512400 H -3.32684300 7.78650200 3.51917100 C -4.88170700 6.34296900 3.11829800 H -5.63143800 6.87031800 3.70215100 C -5.20736000 5.14481600 2.48078600 H -6.20814200 4.73117500 2.57142800 C -4.24151700 4.46600700 1.73380800 H -4.48906900 3.52490200 1.25163700 C -0.21423100 3.95373100 1.67288500 C -0.00822700 2.79008500 2.43000100 H -0.71983900 1.97173800 2.36420200 C 1.10703100 2.67924700 3.26265700 H 1.25437200 1.77275700 3.84360200 C 2.02919400 3.72484800 3.34238500 H 2.89913200 3.63679400 3.98791800 C 1.83488400 4.88343900 2.58505800 H 2.55319100 5.69746300 2.63913100 C 0.72093800 4.99859000 1.75257000 H 0.58665400 5.89732300 1.15782600 I -3.15303800 0.21133300 1.73046900 C -6.90695300 0.42035900 -0.34475800 H -6.46949200 -0.41868300 0.18674600 H -7.87232800 0.28596400 -0.82339100 C -6.29171200 1.77173500 -0.21843200 H -5.19490900 1.65861200 -0.23874200 H -6.49585200 2.19147200 0.78327800 C -6.70011700 2.77690100 -1.27515600 C -6.76017100 2.40570900 -2.62682400 C -6.96740700 4.11085100 -0.93695700 C -7.07568300 3.34255900 -3.61142600 H -6.54635800 1.37809200 -2.90481400 C -7.28422500 5.05192900 -1.92058500 H -6.91978000 4.41823800 0.10498600 C -7.33990400 4.67018900 -3.26296900 H -7.10742100 3.03531200 -4.65370800 H -7.49046000 6.08086700 -1.63588200 H -7.58592200 5.39949200 -4.03050900 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