%nprocshared=24 %mem=96000MB #p wb97xd/genecp opt(ts,calcfc,noeigentest) iop(1/8=3) freq=noraman scrf=(solvent=toluene,smd) nosymm scf(conver=7,xqc,maxcycle=100) Title Card Required 0 1 Ru -1.68903700 1.04353700 -0.39775100 P -2.05408400 3.36260600 -0.05592900 C -3.00944400 4.21138800 -1.36137100 H -3.17243100 5.26531300 -1.10936800 H -2.47602500 4.13658300 -2.31252300 H -3.97855400 3.71553900 -1.48218400 C -2.95468800 3.81906000 1.46923500 H -2.42133300 3.44315500 2.34689200 H -3.06275600 4.90665300 1.54847700 H -3.95157400 3.36613700 1.46084600 C -0.51462500 4.34629800 0.06960400 H 0.12298500 4.15540600 -0.79934300 H -0.73846400 5.41820700 0.11898500 H 0.02632900 4.06271400 0.97837100 C -3.42777800 0.75770200 -0.18476400 O -4.57409700 0.58469500 -0.05679400 P -1.24521000 -1.29427600 -0.63029400 C -2.64275300 -2.36157200 -0.12291200 H -2.95455400 -2.10180200 0.89385900 H -3.49258600 -2.21190200 -0.79636000 H -2.35619900 -3.41914700 -0.14819800 C 0.10644200 -1.90456200 0.44909700 H 0.40138400 -2.92290900 0.17216900 H 0.97658800 -1.24653200 0.38323400 H -0.24165200 -1.90337400 1.48704800 C -0.82732500 -1.93910900 -2.28764200 H 0.06401300 -1.44059300 -2.67668800 H -0.65238700 -3.02049000 -2.24915000 H -1.65069500 -1.72732700 -2.97633100 C -1.30024300 0.78450900 1.57409800 C -2.03452700 0.51688600 2.67001100 H -0.21281000 0.87802900 1.73423900 C -1.52735500 0.32946100 4.04547500 H -3.12004400 0.44248500 2.57820200 C -2.42800400 0.38982100 5.12116700 C -0.17695300 0.07727200 4.34239700 C -2.00104100 0.22561700 6.43703600 H -3.48150000 0.57201300 4.91806600 C 0.25280400 -0.08419800 5.65648800 H 0.54807000 -0.00907500 3.53658700 C -0.65522400 -0.00907500 6.71382200 H -2.72406100 0.27962500 7.24706600 H 1.30341100 -0.28048300 5.85590300 H -0.31822500 -0.14140800 7.73832700 Cl -1.40112700 1.48189500 -2.83685700 C 1.84639600 1.72325900 0.01892100 H 1.70704700 2.39973800 0.83499700 C 2.06204600 0.97780200 -0.90993500 C 2.32133100 0.07675000 -1.99626600 C 2.89153300 -1.18055100 -1.74436200 C 1.98805000 0.43754300 -3.30942000 C 3.11212500 -2.06832900 -2.79186900 H 3.15606200 -1.45535900 -0.72746500 C 2.21382900 -0.45658800 -4.35137000 H 1.52801500 1.40098400 -3.49899700 C 2.77147600 -1.70908500 -4.09637000 H 3.55240600 -3.04074800 -2.59066500 H 1.94203600 -0.17647600 -5.36482300 H 2.93944600 -2.40625400 -4.91247400 Ru sdd **** -C -H -O -P -Cl 6-31+g* **** Ru sdd