%nprocshared=20 %mem=2GB # sp b3lyp/genecp scrf=(smd,solvent=dichloroethane) empiricaldispersion=gd3 integral(grid=ultrafine) Title Card Required 0 1 C 1.34000500 -2.44713900 -1.71734200 C 0.52694300 -0.03653200 -2.27870300 H 0.67620300 -2.97495000 -1.03703400 C 0.70900600 -1.58681200 -2.70810000 C 1.75756200 0.75084700 -2.13721400 H 1.88474500 1.55627900 -2.86130300 C 2.69848300 0.60064200 -1.16479800 H 2.52567700 -0.14318600 -0.39707600 C 3.91338000 1.38659600 -0.97209700 C 4.68542600 1.13238300 0.18155400 C 4.37415800 2.36482700 -1.87855500 C 5.86518500 1.83337300 0.42715700 H 4.34010400 0.38414300 0.89014500 C 5.55244700 3.06284000 -1.63105000 H 3.81224400 2.57525600 -2.78334400 C 6.30447800 2.80182600 -0.47850300 H 6.44064400 1.62356200 1.32450900 H 5.89172900 3.81273200 -2.34037400 H 7.22420800 3.34890500 -0.29192200 Rh -0.70807500 0.07831600 -0.54113100 O -2.24300200 0.99593400 -1.59134100 O 0.68908500 -0.87013400 0.67197100 O 0.01587400 1.95601500 0.00383300 C -2.36115700 -2.24826900 -0.01309400 C -2.77689700 -3.70514400 -0.30758600 F -3.33253600 -3.79853900 -1.52969700 F -1.67749200 -4.49158200 -0.29006200 F -3.64638900 -4.17993300 0.59077400 O -1.56812000 -1.78360300 -0.88351500 O -2.82129100 -1.72098200 1.02665200 Rh -2.17704300 0.21806900 1.53196800 O -3.60797700 1.05500100 0.24501900 O -1.34335400 2.11537000 1.83689000 O -0.55264700 -0.62966100 2.57316600 C -3.30982800 1.24820200 -0.95921000 C 0.45706500 -0.96752700 1.91149800 C -4.39392700 1.90701200 -1.84105100 F -4.65558800 1.13215500 -2.91163500 F -3.95635500 3.10046500 -2.28959700 F -5.53824100 2.10304800 -1.17441500 C 1.59479300 -1.65708300 2.69737700 F 1.54128000 -1.38287800 4.00477000 F 2.80268500 -1.28268600 2.23322000 F 1.49329900 -2.99758800 2.54282900 C -0.46179700 2.51047800 1.03324900 C 0.18845500 3.87869200 1.33623800 F -0.41229300 4.51315900 2.35146500 F 1.48557700 3.69857000 1.65938100 F 0.13821100 4.67451000 0.25161400 H -0.08825800 0.37359500 -3.08533800 H -0.29583900 -1.94870500 -2.92642200 H 1.29691800 -1.54627300 -3.63083900 C 2.71368200 -2.56369400 -1.48442900 C 3.14259700 -3.20788500 -0.28220200 C 3.68888400 -1.91659000 -2.30617200 C 4.46760800 -3.16227500 0.09962300 H 2.40006000 -3.67938400 0.35247400 C 5.01977100 -1.89512300 -1.91785100 H 3.39268000 -1.46650900 -3.24514100 C 5.40521700 -2.50137800 -0.71638600 H 4.78569000 -3.62103800 1.02972700 H 5.75918000 -1.39894800 -2.53708700 H 6.44714700 -2.46827600 -0.41197400 -C -H -O -Si -N -F -Cl 6-311++G(d,p) **** -Rh 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 **** -Rh RH-ECP 3 28 f 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-f 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-f 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-f potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857