%nproc=8 %Mem=20000MB %Chk=bh_Pd_I_Cl #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Pd 7.26270200 11.83082100 4.43105700 Pd 8.99464800 11.62210800 6.43864800 C 7.79753200 12.93896500 7.52457000 H 7.82074700 12.64799000 8.57494100 H 8.17656500 13.94727200 7.34323300 C 6.67031800 12.50831800 6.75155300 C 6.14802700 13.16062600 5.58845200 H 6.50736100 14.17069800 5.37865400 H 5.09070300 13.01811600 5.36524200 P 10.85712000 11.62461400 7.81379400 H 6.08725900 11.68011300 7.15465200 C 12.45121800 11.98311000 6.96112700 C 12.60086500 11.56602100 5.62829000 C 13.51935100 12.63453200 7.59977900 C 13.80130900 11.78808600 4.95047100 H 11.77595700 11.07371300 5.11999600 C 14.71665200 12.85954700 6.91639000 H 13.41953100 12.96653000 8.62877200 C 14.86042800 12.43617000 5.59218200 H 13.90465700 11.46204900 3.91878500 H 15.53624500 13.36549000 7.41989800 H 15.79198500 12.61472900 5.06154600 C 11.14497700 10.01832400 8.66723100 C 12.41719200 9.60114900 9.08975100 C 10.03359000 9.19994500 8.92774900 C 12.57150600 8.38697000 9.76188000 H 13.28816600 10.21994300 8.89538900 C 10.18978000 7.98967900 9.60672900 H 9.04639200 9.51291400 8.59519300 C 11.45949200 7.58102200 10.02362700 H 13.56114300 8.07118800 10.08145500 H 9.32205800 7.36557500 9.80320000 H 11.58360100 6.63633500 10.54634900 C 10.81339100 12.85993000 9.17720600 C 10.83093500 12.50548200 10.53313700 C 10.69718600 14.21684500 8.82584300 C 10.73601600 13.49170300 11.52066800 H 10.92244300 11.46408500 10.82576200 C 10.61489900 15.19846600 9.81237600 H 10.67403200 14.50346000 7.77735400 C 10.63097200 14.83733100 11.16435800 H 10.75018600 13.20394500 12.56869100 H 10.53260700 16.24398800 9.52714700 H 10.56046800 15.60187200 11.93350400 P 6.32002500 12.17526900 2.34383000 C 4.81864400 13.23608200 2.27520700 C 4.91707400 14.54743400 2.77437800 C 3.58155300 12.77874200 1.79910100 C 3.80284900 15.38568200 2.78538400 H 5.86906500 14.91323100 3.14962400 C 2.46356900 13.61865100 1.82115900 H 3.48508400 11.77135400 1.40645500 C 2.57094500 14.92157600 2.31119700 H 3.89429400 16.39876700 3.16810700 H 1.51039000 13.25222400 1.44904400 H 1.70119000 15.57295200 2.32546900 C 7.47979700 12.98177900 1.15910200 C 8.84882700 12.68299400 1.26668600 C 7.04684400 13.85750200 0.15055300 C 9.76545700 13.24555800 0.37647700 H 9.19630400 12.01007900 2.04692300 C 7.96840100 14.42323700 -0.73419000 H 5.99301900 14.09987700 0.05280600 C 9.32775100 14.11881600 -0.62359100 H 10.82166400 13.00672600 0.46956900 H 7.62199000 15.10096500 -1.51005400 H 10.04281500 14.56193300 -1.31169300 C 5.81574500 10.62117200 1.49485800 C 5.79318500 10.49693000 0.09665300 C 5.41788300 9.53201100 2.28671700 C 5.37855500 9.30271000 -0.49642500 H 6.09879700 11.32905200 -0.53074600 C 4.99719700 8.34107500 1.69109400 H 5.44148000 9.61844700 3.37066700 C 4.97918200 8.22421700 0.29855900 H 5.36808800 9.21527200 -1.57968000 H 4.69211400 7.50454800 2.31415400 H 4.65873200 7.29539100 -0.16585000 Cl 9.25012100 10.24683100 4.30502200 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 Cl 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