%nproc=4 %Mem=7000MB %Chk=bh_Pd-9 #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 P -2.83661900 0.88783300 -1.15138000 C -1.99522400 2.33213900 -0.40957900 C -2.23798500 3.60241300 -0.95752500 C -1.12877900 2.20001300 0.68370600 C -1.62650200 4.72854800 -0.40863300 H -2.89707000 3.70726900 -1.81536200 C -0.51192100 3.33168000 1.22421500 H -0.92817400 1.22331800 1.11204100 C -0.75992400 4.59433500 0.68204200 H -1.81830900 5.70826100 -0.83729400 H 0.16482300 3.22209300 2.06700600 H -0.27699400 5.47177100 1.10340600 C -2.07420900 -0.60404200 -0.40839500 C -2.61521000 -1.16721400 0.75932800 C -0.91863500 -1.16310000 -0.97776800 C -2.00410000 -2.27568500 1.34810700 H -3.50600200 -0.74359200 1.21173200 C -0.31291300 -2.26995700 -0.38207100 H -0.49209800 -0.72871000 -1.87596900 C -0.85430700 -2.82894100 0.77901800 H -2.42930700 -2.70587000 2.25071500 H 0.58081200 -2.69686600 -0.82882600 H -0.38272400 -3.69380100 1.23778300 C -4.55182700 0.91624100 -0.51410200 C -4.95446700 1.80519700 0.49394200 C -5.47178500 -0.01098300 -1.03403000 C -6.26381000 1.76145400 0.97894000 H -4.25403200 2.52437300 0.90588400 C -6.77571700 -0.05105800 -0.54153800 H -5.17182500 -0.69052300 -1.82592600 C -7.17386700 0.83494600 0.46480100 H -6.56908100 2.45129300 1.76089800 H -7.48173600 -0.77070300 -0.94671700 H -8.19148200 0.80395900 0.84459700 C -0.87806300 1.34480400 -3.31878800 C 0.29261700 1.67295600 -3.13573000 C 1.62515300 2.09803400 -2.84556300 C 1.84384600 3.10808600 -1.88213600 C 2.74204200 1.51689800 -3.48188600 C 3.13859600 3.51832300 -1.56993600 H 0.99016000 3.55976200 -1.38534000 C 4.03395300 1.93481300 -3.16395200 H 2.58523600 0.73786200 -4.22278500 C 4.23883200 2.93512400 -2.20795300 H 3.28911300 4.29543200 -0.82473000 H 4.88415400 1.47679300 -3.66300200 H 5.24729300 3.25691200 -1.96192500 Pd -2.80319200 0.90383800 -3.40450600 O -4.72314700 0.54794400 -3.89562300 O -4.20521300 0.67603200 -5.25302000 H -4.47470800 1.58709400 -5.49378800 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 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