%nproc=4 %Mem=7000MB %Chk=bh_Pd-9-OAc #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -2.96862500 1.13116000 -1.19333700 C -2.10281900 2.37987600 -0.15781500 C -2.33914500 3.73714800 -0.43572100 C -1.21538900 2.03471300 0.87055400 C -1.70812700 4.73047400 0.31352400 H -3.00908500 4.01463900 -1.24513500 C -0.57505900 3.03236800 1.61075100 H -1.01039900 0.99272000 1.09351700 C -0.82078800 4.37960100 1.33638200 H -1.89894800 5.77646100 0.08956300 H 0.11858800 2.75307900 2.39932600 H -0.31943900 5.15341900 1.91160600 C -2.11073200 -0.46598700 -0.87768100 C -2.35301700 -1.19178800 0.30206100 C -1.19144800 -0.96717300 -1.81245400 C -1.68336100 -2.39267600 0.54144700 H -3.06399600 -0.82132900 1.03436400 C -0.52396400 -2.16963900 -1.56893600 H -0.99323400 -0.41429000 -2.72462300 C -0.76820700 -2.88439600 -0.39396400 H -1.87891800 -2.94423200 1.45720300 H 0.18403500 -2.54765100 -2.30163700 H -0.24998900 -3.82149800 -0.20799600 C -4.60056000 0.89053700 -0.38379700 C -5.10382200 1.77491400 0.58134900 C -5.39628700 -0.18880100 -0.81141800 C -6.38193000 1.58214700 1.11446100 H -4.50580800 2.61466800 0.92040700 C -6.66933200 -0.37747400 -0.27422400 H -5.02044400 -0.87699500 -1.56109600 C -7.16626600 0.50883500 0.68797500 H -6.76031400 2.27302900 1.86307300 H -7.27574900 -1.21453000 -0.60967700 H -8.16038000 0.36160900 1.10153600 C -1.13901300 2.12033400 -3.29984000 C 0.04934000 2.38152200 -3.11734000 C 1.40284300 2.70681600 -2.79732500 C 1.69667100 3.41545800 -1.60985200 C 2.47540100 2.32629700 -3.63253400 C 3.01314500 3.72893200 -1.27662800 H 0.88054200 3.71330100 -0.95784200 C 3.79021800 2.64249600 -3.29076300 H 2.26499100 1.78045400 -4.54836100 C 4.06715300 3.34477100 -2.11322900 H 3.21729800 4.27469400 -0.35848500 H 4.60232600 2.33965900 -3.94734200 H 5.09277900 3.59039600 -1.85047600 Pd -3.08253800 1.72511700 -3.40175800 O -5.08329400 1.30948100 -3.52696300 C -3.14051700 3.26122300 -5.92610800 O -3.10210500 2.04134000 -5.49821800 C -3.16922700 3.35861000 -7.45621000 H -3.18252900 4.40337800 -7.77894000 H -2.29245400 2.85768300 -7.88354900 H -4.05658900 2.84766500 -7.84886500 O -3.15719000 4.29203000 -5.23911800 O -5.83833500 2.37804700 -2.86849600 H -6.00202600 1.97290900 -1.99792800 Pd 0 S 1 1.00 2.7870000 1.0000000 S 1 1.00 1.9650000 1.0000000 S 1 1.00 0.6243000 1.0000000 S 1 1.00 0.1496000 1.0000000 S 1 1.00 0.0436000 1.0000000 P 1 1.00 5.9990000 1.0000000 P 1 1.00 1.4430000 1.0000000 P 1 1.00 0.5264000 1.0000000 P 1 1.00 0.0899000 1.0000000 P 1 1.00 0.0262000 1.0000000 D 2 1.00 6.0910000 0.0376146 1.7190000 0.5200479 D 1 1.00 0.6056000 1.0000000 D 1 1.00 0.1883000 1.0000000 F 1 1.00 1.4720000 1.0000000 **** C P H O 0 6-311++G** **** PD 0 PD-ECP 3 28 f-ul potential 5 0 598.3336444 -0.0563177 1 162.4298290 -20.1288036 2 51.5714771 -105.8197923 2 16.4888260 -42.5733345 2 5.8287656 -3.6165086 s-ul potential 5 0 73.3806304 3.0003651 1 14.7550438 32.4350093 2 17.8350204 459.0830383 2 12.7111477 -868.0629029 2 9.3292063 514.4726098 p-ul potential 5 0 55.6689877 4.9593099 1 64.2337771 21.1711029 2 17.6254952 605.0560092 2 11.9058155 -726.9641846 2 8.5100832 396.3274883 d-ul potential 5 0 49.9994728 3.0508745 1 39.7477547 22.2506580 2 11.4321366 674.8357698 2 9.1790080 -1040.8554048 2 7.5624429 505.9375147