%nproc=4 %Mem=7000MB %Chk=bh_Pd-10-OAc #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -3.06579400 1.08389300 -1.14497800 C -2.29956200 2.42448600 -0.15167800 C -2.74772100 3.73587900 -0.39504300 C -1.26617000 2.20603500 0.76866600 C -2.16921900 4.80842600 0.28407200 H -3.54889100 3.90147700 -1.11201600 C -0.68481400 3.28650700 1.43923800 H -0.90192400 1.20178700 0.95976200 C -1.13313200 4.58710700 1.19825700 H -2.52070800 5.81896200 0.09272600 H 0.12220800 3.10858900 2.14511900 H -0.67632800 5.42564300 1.71732100 C -2.12276900 -0.44555100 -0.74960100 C -2.30894100 -1.10432000 0.47882700 C -1.20582100 -0.96855900 -1.67395300 C -1.58468500 -2.25907400 0.77697300 H -3.01996300 -0.71632500 1.20239300 C -0.48352400 -2.12581600 -1.37230500 H -1.05008400 -0.46742200 -2.62317600 C -0.67073900 -2.77238600 -0.14869500 H -1.73650700 -2.75926300 1.72982600 H 0.22262300 -2.52169000 -2.09737000 H -0.11004000 -3.67423100 0.08289200 C -4.69652100 0.75565700 -0.36392800 C -5.19291000 1.50340600 0.71149400 C -5.47669900 -0.28426000 -0.89764300 C -6.44985800 1.21246800 1.25018600 H -4.60596700 2.31355600 1.13187300 C -6.72779400 -0.57532300 -0.35473900 H -5.10901900 -0.86239100 -1.73997000 C -7.21849200 0.17391300 0.72011100 H -6.82427600 1.79848000 2.08543100 H -7.32282600 -1.38164400 -0.77521700 H -8.19546500 -0.05094600 1.13983500 C -1.21293700 2.00910600 -3.33230700 C -0.02310300 2.25509400 -3.15364200 C 1.34036300 2.54503300 -2.84044900 C 1.66017900 3.25758800 -1.66270100 C 2.39555000 2.12492800 -3.67832200 C 2.98720200 3.53590200 -1.33994100 H 0.85704600 3.58473900 -1.00860100 C 3.72089100 2.40579400 -3.34665700 H 2.16390200 1.57601900 -4.58706800 C 4.02437200 3.11203000 -2.17812800 H 3.21259000 4.08508800 -0.42893400 H 4.52009300 2.07237500 -4.00410000 H 5.05818500 3.32995500 -1.92325300 Pd -3.14536100 1.70568900 -3.43627400 C -3.13959900 2.26634700 -5.35591700 C -3.13563700 2.61743000 -6.53425700 C -3.14351700 3.02839900 -7.90430500 C -3.03034300 2.08146100 -8.94582200 C -3.26266100 4.39247000 -8.25054400 C -3.03649800 2.48646500 -10.28001300 H -2.93861200 1.02810600 -8.69525100 C -3.26735000 4.78969700 -9.58707300 H -3.35036800 5.13301100 -7.46026900 C -3.15446300 3.84093200 -10.60869700 H -2.94902300 1.74096600 -11.06663200 H -3.35941000 5.84503400 -9.83197300 H -3.15861200 4.15358000 -11.64958200 C -5.92484400 2.31703400 -2.91168100 O -5.22560000 1.40162100 -3.50008500 C -7.42984000 2.06168700 -2.89437100 H -7.94697400 2.88584800 -3.39996700 H -7.69701300 1.11801200 -3.37621300 H -7.77639500 2.04670100 -1.85518900 O -5.47917100 3.34429200 -2.37360900 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