%nprocshared=24 %mem=115GB %chk=B-Cl_t_optoss_solv_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) B Cl opt in solvent - triplet 0 3 Ni -1.88639900 -0.04454000 -0.09463000 Fe -1.25043100 3.23570100 -2.69978600 P -1.13935900 2.02599400 0.51491100 P -1.71554300 -0.12689100 -2.34889200 C -0.60073600 3.23164400 -0.74452300 C -2.02293500 1.41829300 -3.25247000 C -2.83018100 -1.33328300 -3.17123600 C -3.29442400 -2.41320300 -2.40543200 H -2.99458200 -2.50267900 -1.36381400 C -4.16391400 -3.35019100 -2.96797600 H -4.52693200 -4.17648000 -2.36358600 C -4.57883600 -3.21251800 -4.29471500 H -5.26191800 -3.93757100 -4.72928900 C -4.12586900 -2.13302400 -5.05977500 H -4.45668100 -2.01725000 -6.08869300 C -3.25820700 -1.19409700 -4.50075000 H -2.93248100 -0.34191200 -5.09043200 C -0.01733000 -0.61139700 -2.87115800 C 0.29075800 -1.01963900 -4.17767300 H -0.49608000 -1.09949300 -4.92217700 C 1.60469000 -1.33778900 -4.52460300 H 1.83336200 -1.65265100 -5.53939900 C 2.62214400 -1.25969900 -3.56903800 H 3.64389900 -1.51058300 -3.84131000 C 2.32093500 -0.87453300 -2.26078300 H 3.10401600 -0.82814300 -1.50875300 C 1.00655700 -0.55687600 -1.91229600 H 0.76851600 -0.27138100 -0.89022400 C -3.08374900 2.32383400 -2.90960800 H -3.79840100 2.18363000 -2.11119500 C -3.01092000 3.44412500 -3.78270300 H -3.65196200 4.31478100 -3.74368000 C -1.90788500 3.24906800 -4.66741500 H -1.55808700 3.95054900 -5.41414200 C -1.29832600 2.00081300 -4.34751700 H -0.40998100 1.58712600 -4.80449900 C 0.50086700 3.03048700 -1.64703800 H 1.13114900 2.15293700 -1.68820500 C 0.58913300 4.16565800 -2.50294900 H 1.29304400 4.29045400 -3.31570700 C -0.45678000 5.07013700 -2.14981100 H -0.68795300 6.00305900 -2.64772700 C -1.18837100 4.50070700 -1.06693200 H -2.06208600 4.92494200 -0.59218600 C -2.38728500 2.96612700 1.48694500 C -2.07491400 4.15196500 2.17048600 H -1.06177500 4.54291600 2.14354000 C -3.05914600 4.82660700 2.89193000 H -2.80959200 5.74364400 3.41914400 C -4.36201000 4.31975900 2.94450800 H -5.12604700 4.84385900 3.51256700 C -4.67677900 3.13552900 2.27640800 H -5.68392100 2.73057400 2.32735200 C -3.69301700 2.46080800 1.54944800 H -3.93193700 1.53366800 1.03670000 C 0.32670300 1.92398800 1.62570900 C 0.46841300 0.76509400 2.40622200 H -0.26411100 -0.03451600 2.32129100 C 1.54770300 0.63571000 3.28220600 H 1.64708800 -0.26505800 3.88196100 C 2.49784500 1.65488800 3.38009500 H 3.34048500 1.55089100 4.05866400 C 2.36728500 2.80664400 2.59928500 H 3.10766900 3.59950000 2.66851500 C 1.28795900 2.94230800 1.72479900 H 1.20048300 3.83588500 1.11353700 C -6.19234900 -1.78788300 -0.45123300 H -7.13306600 -1.94597800 -0.97009300 H -5.75820500 -2.61732800 0.09770400 C -5.61576100 -0.42141200 -0.30028900 H -4.51756700 -0.50822900 -0.26358900 H -5.88351400 -0.00226300 0.68695500 C -6.00170100 0.56795200 -1.38163700 C -6.00409200 0.18615100 -2.73179300 C -6.31673600 1.89700900 -1.06531900 C -6.31041400 1.10666000 -3.73465200 H -5.75511600 -0.83732500 -2.99426500 C -6.62425100 2.82194600 -2.06700500 H -6.31799000 2.21333800 -0.02528900 C -6.62296700 2.42892600 -3.40723300 H -6.29728600 0.79044100 -4.77458100 H -6.86816100 3.84681500 -1.79783400 H -6.86166200 3.14535700 -4.18905800 Cl -2.38921300 -1.66016900 1.35560100 Ni Fe Cl P C H 0 6-311+G(d,p) ****