%nproc=12 %Mem=12000MB %Chk=BDh_cat_dimer #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Ru -1.40118500 0.30116800 -0.61964500 Cl -3.70203100 0.62651700 0.13916500 Cl -1.62652000 -2.12943600 0.00583700 Cl -0.67518500 0.52522200 1.78571800 Ru -0.30121400 -1.93617700 2.13669800 Cl 1.73563900 -1.74870400 0.78121700 C -1.02019200 -0.21605500 -2.72389800 C 0.24771400 -0.19129400 -2.03642700 C 0.61822800 0.95164700 -1.28421500 C -0.26790200 2.08894900 -1.21774600 C -1.50682300 2.07652500 -1.92015500 C -1.88763400 0.91320300 -2.68139600 H 0.84463400 -1.09680400 -1.96028000 H 1.49412600 0.90493200 -0.64153100 H -2.21962100 2.88649500 -1.77924800 H -2.88462000 0.85079800 -3.11293400 H -1.36407400 -1.14008200 -3.18618700 H -0.04074300 2.91195400 -0.54198600 C -0.80753300 -3.98194100 2.78724700 C 0.53209100 -3.69380600 3.17340500 C 0.82126000 -2.51229000 3.94599100 C -0.24067500 -1.63579400 4.31371700 C -1.60289200 -1.93957000 3.95007400 C -1.88043200 -3.10113700 3.18410100 H 1.35008400 -4.29401000 2.78010100 H 1.85378400 -2.22808300 4.13808500 H -2.38993800 -1.21191600 4.13695900 H -2.88178200 -3.25863800 2.78818700 H -1.00861400 -4.80434300 2.10278700 H -0.01079300 -0.67977100 4.78190700 Ru 0 S 1 1.00 2.5650000 1.0000000 S 1 1.00 1.5080000 1.0000000 S 1 1.00 0.5129000 1.0000000 S 1 1.00 0.1362000 1.0000000 S 1 1.00 0.0417000 1.0000000 P 1 1.00 4.8590000 1.0000000 P 1 1.00 1.2190000 1.0000000 P 1 1.00 0.4413000 1.0000000 P 1 1.00 0.0830000 1.0000000 P 1 1.00 0.0250000 1.0000000 D 2 1.00 4.1950000 0.0485729 1.3770000 0.5105223 D 1 1.00 0.4828000 1.0000000 D 1 1.00 0.1501000 1.0000000 F 1 1.00 1.2350000 1.0000000 **** C H Cl 0 6-311++G** **** RU 0 RU-ECP 3 28 f-ul potential 5 0 554.3796303 -0.0515270 1 155.1066871 -20.1816536 2 48.4976263 -105.9966915 2 14.7701594 -42.2166788 2 5.2077363 -3.7675024 s-ul potential 5 0 66.7118060 2.9578344 1 77.3503632 25.3748707 2 18.3571445 536.1262372 2 11.8404727 -651.2057221 2 8.1179479 381.3816943 p-ul potential 5 0 54.9937915 4.9651557 1 13.9399212 23.8861501 2 15.2118246 464.4631344 2 10.5460691 -714.4451788 2 7.5539486 377.5503594 d-ul potential 4 0 60.3444595 3.0352988 1 45.2100305 23.2901723 2 19.1190074 146.0926620 2 4.2712090 28.9129770