%nproc=12 %Mem=12000MB %Chk=B9_ts_9_c_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 C -1.70454200 0.93817300 -0.11572200 C -3.06004300 1.28701300 -0.32656600 H -3.28191600 2.24085100 -0.80721900 C -4.11215300 0.43310800 0.01362200 C -3.82580000 -0.81111900 0.60848200 H -4.63409900 -1.49822900 0.86923100 C -2.50436300 -1.16406700 0.88049600 C -1.40739200 -0.31293700 0.55596800 H -2.30657500 -2.11957700 1.36690500 C 0.87938200 -0.87690500 -3.60010400 C 2.14640500 -0.99071500 -2.87399400 C 2.19161600 -2.30626500 -2.26116900 C 0.92738200 -2.89447900 -2.44643300 C 0.11679100 -2.01619500 -3.28494300 H 2.96975000 -0.28335700 -2.93786200 H 0.56775300 -0.04233800 -4.22094500 H -0.90983400 -2.20736900 -3.58855400 H 0.59007000 -3.83737400 -2.02056900 H 3.00836700 -2.70333700 -1.66485300 H -5.14384700 0.72495400 -0.19386200 C -0.07118400 -0.61498200 1.13855200 C 1.12288900 -0.26989000 0.53135500 C -0.05733100 -1.44053100 2.41937600 H -0.77273900 -1.03906700 3.15796000 H -0.35497100 -2.48426000 2.21517400 H 0.94624800 -1.46976100 2.86187900 C 2.42259200 -0.02781500 1.13459200 C 3.61977500 -0.27252100 0.42022400 C 2.51863100 0.57908300 2.41620900 C 4.86591900 0.03696800 0.97774900 H 3.54610500 -0.69241900 -0.58104300 C 3.76428600 0.88909100 2.97138800 H 1.59971300 0.81806500 2.95411600 C 4.94551000 0.61729200 2.25557500 H 5.77777200 -0.15979900 0.40955700 H 3.81727000 1.35616600 3.95747700 H 5.91726400 0.87019600 2.68499100 Rh 0.63908900 -0.74670400 -1.34181600 C -0.63532500 1.84161000 -0.55105200 C 0.53876400 1.30306300 -1.01596900 C 1.71666100 2.12832600 -1.37581900 C 2.14417400 2.27119300 -2.71460000 C 2.44644400 2.80222400 -0.36888300 C 3.26490500 3.05074500 -3.03596300 H 1.58360600 1.77111500 -3.50359100 C 3.57402700 3.57297100 -0.68668000 H 2.12646800 2.70180100 0.66756100 C 3.99064300 3.69979100 -2.02189500 H 3.57079900 3.15346100 -4.07997100 H 4.12768900 4.07169000 0.11217600 H 4.86926800 4.29898300 -2.27094000 C -0.89945000 3.33962500 -0.50077200 H -1.30456200 3.63955600 0.48096400 H 0.01607300 3.91447300 -0.69301200 H -1.64377500 3.64024100 -1.26013700 Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** C H 0 6-311++G** **** RH 0 RH-ECP 3 28 f-ul potential 5 0 600.3243032 -0.0538958 1 157.6910176 -20.1316282 2 49.8841995 -105.3654121 2 15.5966895 -42.3274370 2 5.5099296 -3.6654043 s-ul potential 5 0 59.3442526 2.9753728 1 83.7426061 25.1230306 2 18.4530248 626.0926145 2 12.4194606 -812.2549385 2 8.8172913 467.3729340 p-ul potential 5 0 53.4309068 4.9537213 1 65.6671843 20.4871116 2 16.8369862 598.0120139 2 11.3042136 -718.4059028 2 8.0312444 382.8173151 d-ul potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857