%nproc=12 %Mem=12000MB %Chk=bh_c6_OAc #p SCRF(SMD,Solvent=acetone) M06/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -2.95682400 1.12163700 -1.18306000 C -2.14944600 2.40493700 -0.16374200 C -2.59881900 3.72238200 -0.32353300 C -1.09226700 2.14074200 0.70754800 C -2.01323000 4.75478600 0.39950900 H -3.41555100 3.93404900 -1.01712600 C -0.50151500 3.17985200 1.42486700 H -0.71859900 1.12437100 0.82844700 C -0.96273000 4.48412600 1.27604300 H -2.37358900 5.77461300 0.27445800 H 0.32578500 2.96515700 2.09968900 H -0.49903100 5.29416000 1.83698400 C -2.08209000 -0.44524600 -0.82856900 C -2.22545100 -1.07092800 0.41695300 C -1.28526200 -1.04243900 -1.80830500 C -1.57016700 -2.26879500 0.67784800 H -2.85305100 -0.61837200 1.18604000 C -0.63473400 -2.24566900 -1.54605100 H -1.17580700 -0.55812800 -2.77885200 C -0.77557300 -2.85764200 -0.30452200 H -1.68476100 -2.74753500 1.64919400 H -0.01902500 -2.70577100 -2.31719500 H -0.26830300 -3.79963100 -0.10075200 C -4.58479200 0.85162900 -0.40087400 C -5.00410500 1.53325000 0.74284700 C -5.42698700 -0.10560800 -0.97986200 C -6.25088800 1.26035000 1.30386600 H -4.35811500 2.27779500 1.20701900 C -6.66542200 -0.38024900 -0.41399100 H -5.10891900 -0.63315200 -1.87786900 C -7.08123300 0.30558900 0.72706800 H -6.56815600 1.79707600 2.19672900 H -7.31429600 -1.12771200 -0.86810800 H -8.05526000 0.09369300 1.16588700 C -1.00765900 2.05109300 -3.20861400 C 0.18057900 2.29264300 -2.99383200 C 1.54303600 2.59527600 -2.69257100 C 1.85304300 3.55602500 -1.71285200 C 2.60162300 1.94291100 -3.34794800 C 3.17442000 3.85069200 -1.40187100 H 1.03633400 4.06819400 -1.20240400 C 3.92144700 2.24106100 -3.03100900 H 2.37388200 1.19726800 -4.10910500 C 4.21491200 3.19484300 -2.05824200 H 3.39369000 4.59836200 -0.64047800 H 4.72892600 1.72455200 -3.54878900 H 5.25031100 3.42689200 -1.81285600 Pd -2.97608300 1.73035100 -3.37783800 O -4.99301600 1.51305800 -3.49790700 C -3.57486300 3.20499600 -5.88004100 O -2.94147600 2.17593100 -5.46948300 C -3.55126200 3.39773400 -7.38503600 H -3.72421000 4.44771600 -7.64496900 H -2.60623800 3.05486000 -7.82093200 H -4.35808400 2.80150400 -7.83344200 O -4.20317700 4.02422100 -5.18416900 O -5.47663400 2.79873500 -3.08569200 H -5.12736000 3.35331600 -3.82509000 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