%nprocshared=8 %mem=24000MB #p wb97xd/genecp scrf=(solvent=toluene,smd) nosymm scf(xqc,maxcycle=150) Title Card Required 0 1 Ru 0.11168600 0.81493000 0.09245100 H -0.86842700 0.65408700 1.34262000 P -0.23344800 3.21538300 0.26331700 C -1.34481900 3.72016000 1.67620600 H -1.50644400 4.79837800 1.56539400 C 1.32980500 4.18911900 0.58660400 H 1.70142700 3.69735300 1.49462600 C -1.11393300 3.97027300 -1.21615400 H -1.86500500 3.21368500 -1.46690400 C -1.52577100 0.73067600 -0.82208300 O -2.59925100 0.73457700 -1.24821000 P 0.37001000 -1.60547200 -0.02442500 C 2.12262900 -2.27083900 -0.11245800 H 2.00155800 -3.33063700 -0.36277200 C -0.39934300 -2.33741500 -1.57691700 H -0.24290400 -1.53880300 -2.31134900 C -0.31536900 -2.52323600 1.45747100 H 0.29862300 -2.11599700 2.27033900 C -0.04709800 -0.41978800 5.21120100 C 0.02940200 -0.01432300 3.88166700 C 1.25842200 0.34195800 3.31802300 C 2.41376500 0.28230900 4.11646300 C 2.33416400 -0.12330000 5.44409100 C 1.10258400 -0.47624000 5.99722100 H -1.01072800 -0.69211600 5.63283200 H -0.86424700 0.02551600 3.26893100 H 3.37247600 0.55441800 3.68372600 H 3.23665100 -0.16476000 6.04767100 H 1.04013300 -0.79313300 7.03450200 C 1.42773600 0.75842300 1.94034400 C 2.12103800 1.09678100 0.96658900 H 2.96086900 1.37930900 0.36227500 O 1.37715600 1.08650600 -1.72053900 C 0.98853100 0.85870600 -2.92138600 C 2.06945700 1.08203700 -3.97181500 H 1.65533500 1.01094800 -4.98037200 H 2.54268200 2.06056700 -3.83432600 H 2.85414500 0.32458900 -3.85349500 O -0.14280700 0.48232500 -3.26209500 C -1.77456400 -2.18916500 1.79969300 H -1.95914500 -2.41087000 2.85840400 H -2.01524400 -1.13640400 1.62816300 H -2.47362400 -2.79411600 1.21577200 C -0.12568600 -4.04498600 1.44036800 H 0.91061200 -4.35005300 1.26637200 H -0.42965600 -4.46033800 2.40983500 H -0.75141900 -4.51680600 0.67531100 C -1.91570500 -2.53963400 -1.44522600 H -2.35501100 -2.62565400 -2.44626900 H -2.14561600 -3.46491500 -0.90480500 H -2.42541500 -1.71796200 -0.94020700 C 0.21918900 -3.62912000 -2.12848700 H 0.15414100 -4.45948300 -1.41677400 H -0.33775300 -3.92448300 -3.02671000 H 1.26495200 -3.51705600 -2.42703300 C 2.92472800 -2.21516300 1.19327300 H 3.86640200 -2.76139100 1.05165300 H 3.17646200 -1.18990200 1.47205100 H 2.40711100 -2.67735900 2.03964300 C 2.90927200 -1.60797300 -1.24781000 H 3.09158900 -0.55091400 -1.04117700 H 3.87557200 -2.11436800 -1.37033900 H 2.38315500 -1.65449500 -2.20672000 C 2.40332400 3.99918600 -0.50014900 H 3.40010200 4.11499800 -0.05567800 H 2.34760000 3.02257500 -0.98903200 H 2.31043900 4.76139000 -1.28032100 C 1.15827000 5.67917000 0.90055500 H 0.42592600 5.87686300 1.68946700 H 2.11891400 6.09062400 1.23679300 H 0.86055300 6.24308400 0.01021700 C -0.71383500 3.47729500 3.04806900 H -1.40057200 3.82015000 3.83243100 H -0.52807400 2.41382800 3.21469000 H 0.23260100 4.01043500 3.18556000 C -2.70669500 3.02199200 1.58944000 H -3.18770700 3.13901700 0.61251200 H -2.60609500 1.94872600 1.78100900 H -3.38562900 3.43852700 2.34419900 C -0.19590000 4.11386800 -2.43661500 H 0.47464100 3.26276700 -2.56098400 H -0.80453900 4.19670300 -3.34455300 H 0.41091300 5.02311100 -2.36361200 C -1.86257600 5.28810300 -0.97826500 H -2.32087400 5.60710300 -1.92308800 H -2.67003300 5.19984700 -0.24560400 H -1.19518400 6.09188100 -0.65224000 Ru sdd **** -C -H -O -P -Cl 6-311++g** **** Ru sdd