%nproc=4 %Mem=7000MB %Chk=bh_TS-10re #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -3.28361400 0.97010500 -1.11302900 C -2.43939800 2.34384000 -0.22326500 C -3.02230300 3.62191000 -0.31291600 C -1.21076000 2.19235800 0.43343900 C -2.38651800 4.72268900 0.26154600 H -3.96263200 3.74103400 -0.84716900 C -0.57186000 3.30228600 0.99579700 H -0.74158000 1.21596400 0.50171900 C -1.15774700 4.56693000 0.91413100 H -2.84507300 5.70592900 0.19144900 H 0.38492200 3.17465700 1.49561400 H -0.65946100 5.42832300 1.35143700 C -2.23580200 -0.50397300 -0.75462200 C -2.34058000 -1.21888400 0.45002100 C -1.27976200 -0.90182600 -1.70313300 C -1.50694400 -2.31098800 0.69836500 H -3.07253800 -0.92389600 1.19618900 C -0.44216600 -1.99044200 -1.44919200 H -1.18439200 -0.35221500 -2.63481500 C -0.55573600 -2.69882400 -0.25010500 H -1.60072900 -2.85821800 1.63288200 H 0.29520800 -2.28604200 -2.19101700 H 0.09180200 -3.54980600 -0.05534300 C -4.80977600 0.64436400 -0.14307600 C -5.02995700 1.15477300 1.14471000 C -5.79038100 -0.16813900 -0.73601200 C -6.21233900 0.85770200 1.82790900 H -4.28198900 1.78486000 1.61631100 C -6.96710000 -0.46936400 -0.04838300 H -5.64424400 -0.53392800 -1.74733600 C -7.18157400 0.04461300 1.23454600 H -6.37347200 1.26033300 2.82470400 H -7.72101700 -1.09503400 -0.51899900 H -8.10119700 -0.18405000 1.76696500 C -1.60122100 2.06939100 -3.85316900 C -0.40603900 2.31001000 -3.62574700 C 0.93695600 2.60070200 -3.29010700 C 1.24809400 3.74082800 -2.50657500 C 2.00045200 1.75763700 -3.69521100 C 2.56468500 4.01920900 -2.15023500 H 0.44109700 4.38871500 -2.17618400 C 3.31369300 2.04727200 -3.33146300 H 1.77872300 0.87758500 -4.29275300 C 3.60639000 3.17740200 -2.55922500 H 2.78020600 4.89730500 -1.54616900 H 4.11524200 1.38637500 -3.65263100 H 4.63245900 3.39848700 -2.27786300 Pd -3.45352800 1.62901200 -3.40808600 C -2.75397600 2.30523700 -5.16062200 C -2.68658000 2.66841100 -6.34460400 C -2.54951600 3.09055800 -7.68999400 C -2.35385100 2.14872600 -8.72975800 C -2.60632700 4.46401100 -8.03168100 C -2.22064300 2.56816900 -10.05093500 H -2.31036400 1.09139600 -8.48343800 C -2.47042300 4.87109100 -9.35660300 H -2.75721000 5.19828800 -7.24531300 C -2.27787000 3.92903100 -10.37391900 H -2.07200000 1.82921900 -10.83449300 H -2.51569500 5.93024400 -9.59803300 H -2.17437900 4.25147400 -11.40649100 C -6.27609700 2.29084500 -2.79467700 O -5.63916800 1.42449400 -3.49938000 C -7.79177300 2.08731700 -2.71196500 H -8.30507200 2.96265200 -3.12847800 H -8.12008500 1.19110000 -3.24545700 H -8.08693400 2.00809900 -1.65946600 O -5.77783000 3.25816400 -2.18573400 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