%nprocshared=24 %mem=115GB %chk=NiCldppf_CH2CH2Ph_t_scanCCl_oss_s17_ossts_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) TS AB Cl - triplet 0 3 Ni -1.31689300 2.73234100 0.02122600 Fe 0.31647100 5.54852600 -2.40986300 P 0.06798700 4.25696900 0.76010800 P -0.92269600 2.40075900 -2.09675300 C 0.94590300 5.32592700 -0.45067600 C -0.86209200 3.97547900 -3.01259100 C -2.03246800 1.34203700 -3.12400800 C -2.54268300 0.18470900 -2.51408900 H -2.30821200 -0.00908100 -1.46958500 C -3.35340200 -0.69527300 -3.22939800 H -3.74766100 -1.58404300 -2.74445800 C -3.67770500 -0.42125700 -4.56136400 H -4.32097100 -1.09936400 -5.11526300 C -3.19021400 0.73658900 -5.17093900 H -3.45029500 0.96002400 -6.20249000 C -2.36941800 1.61533600 -4.45741200 H -1.99668500 2.51645900 -4.93646700 C 0.71922200 1.62023200 -2.43964100 C 1.12195400 1.23029900 -3.72611000 H 0.43943200 1.34193200 -4.56416700 C 2.38790600 0.68134900 -3.93494500 H 2.69061600 0.38799200 -4.93686500 C 3.26103500 0.49935200 -2.85817800 H 4.24567100 0.06985200 -3.02306800 C 2.85752000 0.85478700 -1.56946000 H 3.52220600 0.70309400 -0.72315500 C 1.59173200 1.40721800 -1.36194800 H 1.27635600 1.68204300 -0.35960900 C -1.67793100 5.09496400 -2.62784200 H -2.37394300 5.09184600 -1.79894800 C -1.34898800 6.20021400 -3.46256700 H -1.75949100 7.19835700 -3.38583900 C -0.32678700 5.78068200 -4.36696400 H 0.17436500 6.40652500 -5.09408800 C -0.02508500 4.41379800 -4.09438200 H 0.74614000 3.82489500 -4.57075800 C 1.96407100 4.89448300 -1.36907100 H 2.36344000 3.89309400 -1.44158800 C 2.32230500 5.99984700 -2.19462200 H 3.03507400 5.97548500 -3.00861000 C 1.52454500 7.11811000 -1.80801200 H 1.52374900 8.09369500 -2.27649300 C 0.68105000 6.70691700 -0.73438100 H -0.06322600 7.31320400 -0.23738800 C -0.72744000 5.54251200 1.82061800 C 0.00710500 6.43723200 2.61344500 H 1.09055300 6.36544700 2.64923400 C -0.64779900 7.41474700 3.36242400 H -0.07152400 8.10018900 3.97856400 C -2.04231000 7.51225500 3.32182100 H -2.55068600 8.27496500 3.90594500 C -2.77996500 6.62325800 2.53790600 H -3.86451800 6.68833600 2.51141400 C -2.12574600 5.63788600 1.79480900 H -2.69360100 4.92300400 1.20541600 C 1.45649300 3.60891400 1.78739300 C 1.21374400 2.42121400 2.49682400 H 0.23786600 1.94707200 2.41072800 C 2.21263800 1.85353900 3.28867000 H 2.01236500 0.93459600 3.83328100 C 3.46882900 2.45974800 3.37148000 H 4.25005600 2.01404800 3.98168600 C 3.72142700 3.63655300 2.66205100 H 4.69902200 4.10841000 2.72000400 C 2.72160600 4.20940900 1.87348500 H 2.93048600 5.11668500 1.31408900 C -4.63485500 1.27232200 0.42028000 H -4.29571300 0.35477800 -0.05504300 H -5.29563900 1.11294900 1.26943600 C -4.95855500 2.41040500 -0.50725300 H -4.05079600 2.65893100 -1.07646900 H -5.21761800 3.29664600 0.08664700 C -6.08943600 2.05890700 -1.45710900 C -5.83262400 1.78440200 -2.80576100 C -7.41152700 1.97429700 -0.99478700 C -6.86837800 1.42748500 -3.67128800 H -4.81665300 1.85085800 -3.17951800 C -8.44918300 1.62212800 -1.85756200 H -7.62515100 2.18859800 0.05050900 C -8.18013100 1.34377400 -3.20131000 H -6.64389000 1.21570800 -4.71372700 H -9.46826600 1.56549900 -1.48296000 H -8.98777900 1.06754600 -3.87430200 Cl -2.79604700 1.98213700 1.41715400 Ni Fe Cl P C H 0 6-311+G(d,p) ****