%nprocshared=28 %mem=115GB %chk=TS-A-B-Cl_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 Cl - opt in solvent - sp bb oss 0 1 Ni -1.32933200 2.77009800 0.01235000 Fe 0.34247900 5.56645500 -2.41638000 P 0.06586300 4.27936800 0.76369200 P -0.92762000 2.42630900 -2.10730200 C 0.94759100 5.34555900 -0.44775600 C -0.83767500 3.99795400 -3.02795300 C -2.03007700 1.37408000 -3.15328200 C -2.49181500 0.17586600 -2.58347700 H -2.23080800 -0.05874300 -1.55378000 C -3.28207300 -0.70361100 -3.32232500 H -3.63430100 -1.62601500 -2.86847100 C -3.63544400 -0.38955100 -4.63842300 H -4.25997400 -1.06940500 -5.21160600 C -3.19809800 0.80852400 -5.20699000 H -3.47897000 1.06292500 -6.22590800 C -2.39732800 1.68698200 -4.46997900 H -2.05889400 2.61475400 -4.92243000 C 0.70875200 1.62188500 -2.42706500 C 1.11846100 1.21538300 -3.70665600 H 0.44986400 1.33665700 -4.55444300 C 2.37599800 0.64059400 -3.89726600 H 2.68393100 0.33503900 -4.89402500 C 3.23352600 0.44881500 -2.80945900 H 4.21125700 -0.00136900 -2.96023500 C 2.82316100 0.82220700 -1.52791100 H 3.47552100 0.66444300 -0.67302400 C 1.56611900 1.40104200 -1.33885600 H 1.24587000 1.68970900 -0.34221000 C -1.65162000 5.12777400 -2.66920600 H -2.36654800 5.14072200 -1.85678600 C -1.29784600 6.22243500 -3.50795100 H -1.70253600 7.22453300 -3.44896500 C -0.26259800 5.78595200 -4.38899700 H 0.25670300 6.40044900 -5.11352900 C 0.02244700 4.41939800 -4.09833800 H 0.79505000 3.81978600 -4.55902500 C 1.97615600 4.91267100 -1.35373200 H 2.37720500 3.91127000 -1.41906200 C 2.34612100 6.01768300 -2.17492800 H 3.07001100 5.99272700 -2.97947300 C 1.54426300 7.13659900 -1.79893800 H 1.55091900 8.11277000 -2.26686100 C 0.68655700 6.72637700 -0.73595200 H -0.06267800 7.33563600 -0.24957800 C -0.71679800 5.56821500 1.83362800 C 0.02251500 6.44034100 2.64744700 H 1.10432200 6.35375900 2.69484400 C -0.62557800 7.41720000 3.40390900 H -0.04476800 8.08411700 4.03605500 C -2.01780400 7.53812000 3.35023700 H -2.52033300 8.30034000 3.94013600 C -2.76068600 6.67311400 2.54431900 H -3.84371500 6.75671800 2.50542700 C -2.11320000 5.68833600 1.79446300 H -2.68670800 4.99463600 1.18531800 C 1.45586400 3.61990600 1.78493900 C 1.21644500 2.42421800 2.48191700 H 0.24271900 1.94720900 2.39095200 C 2.21607900 1.84829600 3.26719100 H 2.01691100 0.92254900 3.80077500 C 3.47138800 2.45542600 3.35672300 H 4.25358200 2.00388500 3.96145800 C 3.72145300 3.64094500 2.66071400 H 4.69796100 4.11439300 2.72413000 C 2.72056400 4.22117500 1.87856000 H 2.92935300 5.13633600 1.33239700 C -4.63116400 1.26430500 0.39850000 H -4.26913000 0.35947800 -0.08572200 H -5.29112600 1.07672400 1.24349800 C -4.99476600 2.39731300 -0.52034400 H -4.10511000 2.66228800 -1.10934900 H -5.26230600 3.27718800 0.07881800 C -6.13926300 2.01961000 -1.44355300 C -5.90035900 1.69472600 -2.78508700 C -7.45653200 1.96016300 -0.96250500 C -6.94948000 1.31660000 -3.62564900 H -4.88781800 1.74044200 -3.17217700 C -8.50707200 1.58535200 -1.80049700 H -7.65669000 2.21339000 0.07672600 C -8.25641600 1.25933300 -3.13719300 H -6.74097600 1.06875200 -4.66347600 H -9.52198800 1.54928900 -1.41203600 H -9.07421100 0.96690200 -3.79093000 Cl -2.82449100 2.00396600 1.39342900 Ni Fe Cl P C H 0 6-311+G(d,p) ****