%nproc=4 %Mem=4000MB %Chk=B9_8_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 O 1.90528600 -1.14697000 0.50797500 H 1.47487400 -0.41526300 0.99472900 H 2.75113600 -0.77420500 0.20046000 O 2.32967200 -4.98235900 4.51079600 H 3.26244900 -4.96115700 4.21896100 H 1.82485900 -4.76655300 3.68743300 O 1.47569600 -0.46116000 3.22560800 C 1.38520200 -0.08954100 4.45640200 O 1.83071300 -0.73034600 5.45093900 O 0.72883600 -3.57425400 2.60859900 C -0.17964000 -3.33518600 3.49233200 O 0.05455900 -3.04993800 4.70703900 C -1.62852200 -3.39213700 3.02377400 H -2.32736600 -3.35805600 3.87080000 H -1.81959700 -2.53121200 2.36060200 H -1.79573400 -4.30426200 2.43039200 C 0.65784700 1.22603700 4.71940900 H -0.39482500 0.99837600 4.95883600 H 1.09348100 1.73715000 5.59084000 H 0.67654200 1.88551600 3.83958300 Cu 2.36689600 -2.19364400 2.61014500 Cl 4.33920000 -3.49867900 2.13792300 Cu 2.08009400 -2.83288800 5.27372300 Rh 4.88829500 -1.60751900 3.60707400 C 6.16411600 -0.01696500 4.40282400 C 4.81498500 0.47112800 4.24985600 C 6.66748100 -0.37225900 3.10113200 H 6.69104700 -0.13750100 5.34549200 C 4.48007900 0.40934400 2.84692900 H 4.14880000 0.76900200 5.05352700 C 5.61238700 -0.13778400 2.14501200 H 7.63670400 -0.81473100 2.88755500 H 3.51153700 0.65527300 2.42488400 H 5.66329300 -0.35934900 1.08226500 Cl 4.52272700 -2.87516300 5.61177800 Cu 0 S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** 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 Cl C H 0 6-311++G** **** CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036 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