%nprocshared=8 %mem=24000MB #p wb97xd/genecp scrf=(solvent=toluene,smd) nosymm scf(xqc,maxcycle=150) Title Card Required 0 1 Ru -1.43061100 0.24831400 -0.39020700 P -0.57148300 2.51247900 -0.48890300 C -0.08267900 3.21908100 1.18737600 H -0.77698900 2.71964600 1.87380900 C 0.84748800 2.70418000 -1.68328900 H 0.36884100 2.44608400 -2.63705100 C -1.82265500 3.76256400 -1.10674200 H -1.39980900 4.74265000 -0.86232100 C -2.38494200 0.65219600 1.09632200 O -2.98151600 0.90338400 2.06314900 P -2.28665400 -2.01709400 -0.35279000 C -2.37521200 -2.76857200 1.37269600 H -2.55805600 -1.89488300 2.01002000 C -1.35949300 -3.16425300 -1.49112100 H -1.55964000 -2.70660100 -2.46885400 C -4.05826200 -2.15718500 -0.94484500 H -4.39877000 -3.14747200 -0.62446600 C 0.09162600 -0.29405900 0.76601400 C 1.06931500 -0.64198700 1.41534500 C 2.22937100 -1.03389100 2.15458700 C 2.16642800 -1.21900800 3.54755500 C 3.46213800 -1.23702400 1.50798000 C 3.29835500 -1.59142600 4.26672500 H 1.21890600 -1.06416300 4.05641000 C 4.59070400 -1.60945100 2.23268300 H 3.52271900 -1.09646800 0.43211200 C 4.51581400 -1.78873700 3.61448100 H 3.22848700 -1.72923000 5.34275600 H 5.53492200 -1.76024400 1.71552600 H 5.39880400 -2.07845500 4.17775400 O -0.60125300 -0.12417300 -2.44072200 C -1.68025800 0.26943100 -2.97471100 O -2.63556000 0.64677600 -2.23070200 C -1.81678700 0.30627600 -4.47073800 H -2.85324800 0.48500900 -4.76414800 H -1.19051500 1.11292500 -4.86940500 H -1.45926600 -0.63203900 -4.90531700 C 0.16240600 -3.12764400 -1.30995900 H 0.63393900 -3.63458900 -2.16165900 H 0.54054900 -2.10405900 -1.27463300 H 0.48490600 -3.64029300 -0.39967800 C -1.88295200 -4.60477300 -1.51885300 H -2.96499700 -4.66489900 -1.67680600 H -1.40065400 -5.15244700 -2.33855000 H -1.64753800 -5.13592200 -0.59074000 C -1.04805700 -3.38864000 1.82953400 H -1.09257300 -3.56898700 2.91058100 H -0.87288400 -4.35542900 1.34533100 H -0.19539800 -2.73737900 1.63598800 C -3.51176200 -3.76969500 1.61868100 H -3.45378100 -4.63337300 0.94704300 H -3.42790600 -4.14898300 2.64478200 H -4.50631700 -3.32437100 1.52198400 C -4.25872500 -2.08789000 -2.46268800 H -5.31977100 -2.26240200 -2.68335800 H -3.99498100 -1.10457600 -2.85651300 H -3.69011100 -2.85085500 -3.00416100 C -4.92218900 -1.10067700 -0.24629600 H -4.66876300 -0.09761600 -0.60586800 H -5.98252800 -1.28110800 -0.46299200 H -4.80266600 -1.10935300 0.84293700 C -0.26038000 4.73272200 1.36501500 H -1.29959900 5.06084200 1.27172800 H 0.07169100 5.00621900 2.37429600 H 0.34776500 5.30618300 0.65661900 C 1.33604900 2.82457300 1.61873100 H 2.09232900 3.40283000 1.07727300 H 1.45875900 3.04461500 2.68614600 H 1.53370700 1.76205700 1.47581500 C 1.97170300 1.68060600 -1.48354100 H 1.58051900 0.66409900 -1.40574800 H 2.64661500 1.71901600 -2.34832800 H 2.56735700 1.88701400 -0.59022300 C 1.40221800 4.12892800 -1.79321100 H 2.11198100 4.18186100 -2.62850000 H 0.62474800 4.87893400 -1.97436000 H 1.94511900 4.41882400 -0.88760600 C -3.14350900 3.59994100 -0.34568300 H -3.82396300 4.42257800 -0.59876200 H -3.63475200 2.66029400 -0.62029300 H -3.01036300 3.60468400 0.74186800 C -2.07886500 3.75163500 -2.61813400 H -2.55625700 2.82239000 -2.93551100 H -2.75969600 4.57667900 -2.86430600 H -1.16769300 3.90292900 -3.20584100 Ru sdd **** -C -H -O -P -Cl 6-311++g** **** Ru sdd