%nproc=8 %Mem=20000MB %Chk=bh_TS-9-8 #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -3.05838600 1.69508900 -1.02581000 C -1.85658700 2.54548000 0.07563100 C -1.73580800 3.94138500 -0.02376200 C -1.07968000 1.85495100 1.01638100 C -0.85515000 4.63425700 0.80675100 H -2.32241500 4.48158400 -0.76187300 C -0.19190200 2.55088700 1.84226100 H -1.16106400 0.77632300 1.10695700 C -0.07822500 3.93921000 1.73942500 H -0.76682000 5.71363600 0.71781500 H 0.41085600 2.00545600 2.56355000 H 0.61596500 4.47772800 2.37908500 C -2.57651300 -0.07453500 -0.94519300 C -3.17131400 -0.97318200 -0.04747600 C -1.55448700 -0.52530200 -1.79714200 C -2.75052100 -2.30510100 -0.00476700 H -3.96157000 -0.63922600 0.61784200 C -1.13380400 -1.85449100 -1.74677500 H -1.09143400 0.16497000 -2.49642300 C -1.73248200 -2.74779700 -0.85272900 H -3.21986400 -2.99477100 0.69192900 H -0.34252300 -2.19351300 -2.41013800 H -1.40818100 -3.78456400 -0.81915100 C -4.65335200 1.80087200 -0.11267200 C -4.75353300 2.37044400 1.16605500 C -5.80950500 1.29928900 -0.73788300 C -5.99210200 2.43720600 1.81008700 H -3.87244200 2.76146600 1.66434000 C -7.04115500 1.36299800 -0.08540100 H -5.73037300 0.85915200 -1.72841000 C -7.13676300 1.93369600 1.18797300 H -6.05861500 2.88203500 2.79955300 H -7.92855400 0.96920100 -0.57440100 H -8.09852700 1.98654100 1.69155100 C -1.27020200 2.79736500 -3.19585600 C -0.05020500 2.91781100 -3.10238300 C 1.34995700 3.04166200 -2.84421300 C 1.82026400 2.99110300 -1.51204400 C 2.29050300 3.21341300 -3.88197000 C 3.18052500 3.10993300 -1.23429000 H 1.10620600 2.85708600 -0.70525200 C 3.65078100 3.32989000 -3.59504600 H 1.94347300 3.25376300 -4.91089800 C 4.10334000 3.27968400 -2.27256100 H 3.52119600 3.06971100 -0.20242800 H 4.36074700 3.46057000 -4.40806500 H 5.16390200 3.37131900 -2.05321900 Pd -3.21084200 2.55772300 -3.17732800 O -3.70795200 3.43571800 -4.90153300 C -5.62478000 0.31889600 -4.46813500 O -4.72628800 0.43590000 -3.58751200 C -6.22479500 -1.07574800 -4.65930200 H -6.79216000 -1.14715100 -5.59183600 H -5.43769500 -1.83687800 -4.64346100 H -6.90200900 -1.29043000 -3.82201600 O -6.09597900 1.25568500 -5.18183100 O -5.02993300 3.43140900 -4.32867100 H -5.44381700 2.56470500 -4.71219700 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