%nproc=4 %Mem=4000MB %Chk=B9_cat_2_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Rh -0.88798400 1.50148800 -0.67381400 C 1.02488800 1.49735500 -1.77039700 C -0.05240000 1.76215200 -2.67910800 C 1.04151800 2.52834300 -0.77229600 H 1.63554100 0.59870700 -1.75975900 C -0.67469300 3.01433700 -2.27369000 H -0.35456100 1.13862300 -3.51582000 C -0.00635800 3.48142100 -1.10750000 H 1.71200000 2.58661200 0.08032600 H -1.54576400 3.46911800 -2.73758200 H -0.27748200 4.35650600 -0.52282200 O -0.51967300 -0.42503400 -0.00707000 C -1.27351100 -1.22332600 0.72806800 O -2.40803700 -1.02507100 1.16095400 O -3.03307500 1.20904500 -0.70919500 C -3.11291400 1.54781600 0.52923500 O -2.03538800 1.94701400 1.10892600 C -0.52253600 -2.53994300 1.01105300 H 0.41608300 -2.33263200 1.55047800 H -1.15480000 -3.20537300 1.61553700 H -0.25653400 -3.03979700 0.06560100 C -4.41025500 1.53485400 1.24677000 C -5.59050900 1.17483200 0.56414000 C -4.46895100 1.89321200 2.60947100 C -6.81775700 1.17619100 1.23927700 H -5.53242600 0.89127900 -0.48677200 C -5.69801900 1.89051600 3.28126700 H -3.54933100 2.16109500 3.12977100 C -6.87371300 1.53455600 2.59749700 H -7.72978300 0.89538200 0.70871600 H -5.74023700 2.16345500 4.33761700 H -7.83118300 1.53291800 3.12295200 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 **** O 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