%nprocshared=28 %mem=115GB %chk=TS-A-B-I_t_optossts_solv_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) guess=(read,mix) TS AB I - opt in solv - sp bb oss 0 1 Ni -2.80547200 2.71492800 -0.03745800 Fe -1.28693100 5.64785500 -2.42143200 P -1.44120200 4.26944200 0.72072000 P -2.47737500 2.47431300 -2.19541900 C -0.61122900 5.37787500 -0.48604900 C -2.45837400 4.08139700 -3.05358800 C -3.59272000 1.42662600 -3.22638300 C -4.07927300 0.24903100 -2.63614600 H -3.84680600 0.04359400 -1.59366300 C -4.86218100 -0.64023000 -3.37225400 H -5.23568200 -1.54696400 -2.90410900 C -5.18010900 -0.35575600 -4.70365700 H -5.79839600 -1.04327400 -5.27437000 C -4.71852800 0.82409300 -5.29184500 H -4.97483100 1.05598500 -6.32248000 C -3.92784900 1.71324500 -4.55778300 H -3.57358000 2.62927200 -5.02241600 C -0.83163800 1.72369700 -2.58413000 C -0.43507600 1.39634700 -3.89016700 H -1.11982000 1.54850100 -4.71968100 C 0.83023400 0.85912000 -4.13148900 H 1.12761900 0.61500600 -5.14810100 C 1.70880700 0.62545800 -3.06910100 H 2.69254000 0.20432200 -3.25921300 C 1.31228100 0.91925000 -1.76271900 H 1.98230700 0.72793900 -0.92865100 C 0.04767700 1.46149100 -1.52229100 H -0.25994500 1.69051100 -0.50572800 C -3.28102900 5.17432600 -2.60997600 H -3.96214500 5.13324300 -1.76983900 C -2.98785200 6.31320600 -3.41188000 H -3.41219700 7.30141800 -3.29047500 C -1.98232200 5.94146000 -4.35462700 H -1.50858000 6.59995100 -5.07161100 C -1.65441100 4.57057200 -4.13896000 H -0.88812500 4.01214100 -4.65822800 C 0.38845500 4.97596800 -1.43740600 H 0.79171800 3.97912000 -1.54468500 C 0.72355000 6.10485400 -2.24012000 H 1.41850900 6.10601200 -3.07013400 C -0.06988600 7.20851000 -1.80565400 H -0.08454800 8.19692100 -2.24691600 C -0.88740100 6.76535900 -0.72470800 H -1.62270900 7.35643400 -0.19647200 C -2.29822400 5.51107600 1.78515200 C -1.62391200 6.34130700 2.69268900 H -0.55014300 6.24430200 2.82481800 C -2.32821900 7.29029700 3.43542600 H -1.79799300 7.92442100 4.14137600 C -3.71008200 7.42577600 3.27305800 H -4.25571200 8.16617300 3.85224200 C -4.38892300 6.60200300 2.37204300 H -5.46460500 6.69584300 2.24797400 C -3.68703300 5.64420100 1.63731700 H -4.21455000 4.98061100 0.95680500 C -0.02482900 3.66632000 1.73550800 C -0.19018600 2.44119400 2.40152100 H -1.13117700 1.90528100 2.29428300 C 0.84089400 1.91379600 3.18045200 H 0.69989900 0.96457300 3.69074900 C 2.05235200 2.60047700 3.29467000 H 2.85839100 2.18756600 3.89565200 C 2.22884400 3.81601400 2.62820800 H 3.17162500 4.35082900 2.71050900 C 1.19732800 4.34696200 1.85124100 H 1.34779200 5.28651200 1.32744600 I -4.41171900 1.67233400 1.47276200 C -6.40724400 1.06958600 0.11131700 H -6.08642700 0.19330700 -0.45094400 H -7.15685000 0.83408400 0.86748800 C -6.67398200 2.30189600 -0.72369500 H -5.75434500 2.57430600 -1.25877500 H -6.92002700 3.14210700 -0.06096800 C -7.79995500 2.06936600 -1.71356200 C -7.52526100 1.81757400 -3.06423300 C -9.13824100 2.06921700 -1.29037200 C -8.55898300 1.56839600 -3.96943600 H -6.49544200 1.81820800 -3.40623300 C -10.17366500 1.82311700 -2.19258300 H -9.36644700 2.26680000 -0.24481600 C -9.88712900 1.56895300 -3.53756800 H -8.32308100 1.37568700 -5.01326000 H -11.20480500 1.83163100 -1.84756500 H -10.69304200 1.37695800 -4.24139000 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