%nproc=12 %Mem=12000MB %Chk=B9_8_c_ts_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 C -1.45709800 -0.34384900 -0.30998100 C -2.50906500 -0.14980000 -1.23164600 H -2.40201700 0.59551100 -2.02231700 C -3.69480900 -0.89086300 -1.10230200 C -3.84558600 -1.80208900 -0.03511700 H -4.78064400 -2.35625900 0.07490900 C -2.80794200 -2.00043800 0.88764800 C -1.58914900 -1.30287500 0.74756100 H -2.92767300 -2.72096500 1.69974400 C 2.42324700 0.44908400 -2.06196300 C 2.38464100 -0.90240000 -1.60635800 C 1.28302100 -1.56182300 -2.27101800 C 0.69104200 -0.62428200 -3.17497400 C 1.36215300 0.61429200 -3.03051500 H 3.06265400 -1.35774200 -0.88993100 H 3.13811800 1.20767300 -1.75468900 H 1.11617000 1.53999400 -3.54743800 H -0.18844700 -0.80700700 -3.78873700 H 0.98939000 -2.59962600 -2.13443400 H -4.50894900 -0.74370000 -1.81577400 C -0.40366100 -1.47201000 1.57315100 C 0.73847800 -0.87866700 1.07554900 C -0.51447100 -2.19243600 2.90179000 H -1.40219900 -1.83513700 3.45217700 H -0.63210500 -3.28342300 2.76925800 H 0.37203000 -2.02338300 3.52776800 C 2.06496400 -0.89812500 1.70997800 C 2.63384200 -2.09556100 2.21088500 C 2.83300400 0.28998800 1.79372900 C 3.91041500 -2.09777000 2.79307100 H 2.06941200 -3.02516500 2.12371600 C 4.10253100 0.28882100 2.38411600 H 2.41084100 1.20695800 1.38096800 C 4.64878900 -0.90632200 2.88718000 H 4.33155500 -3.03355700 3.16819700 H 4.67154200 1.21948100 2.44950000 H 5.64290300 -0.90953400 3.33937100 Rh 0.55077800 0.06037000 -0.70338600 C 0.14662200 1.95941600 -0.11155700 C -0.93593700 1.49007600 0.43220600 C -1.72222400 1.67620100 1.64371600 C -1.08248200 2.26245000 2.76459800 C -3.09026700 1.33222700 1.73754800 C -1.80150400 2.51858900 3.93947000 H -0.01852500 2.49497700 2.70269900 C -3.80135600 1.58566700 2.91600400 H -3.58207300 0.86743700 0.88558600 C -3.16275000 2.17945200 4.01961700 H -1.29525700 2.96626500 4.79740100 H -4.85818900 1.31687800 2.97545700 H -3.72102000 2.36875600 4.93900900 C 0.91197400 3.22035800 -0.29469800 H 1.02225100 3.47074700 -1.36316800 H 0.40287500 4.05969600 0.21143200 H 1.92918700 3.12141100 0.11995900 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