%nproc=12 %Mem=12000MB %Chk=BDh_coop_2_OAcOH_carb_5prod_3ts_4_C3_2 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -2.27174600 0.68283700 1.73855600 C -1.05714000 0.65460200 1.35518000 O -0.62698700 0.87363700 0.17285700 O -5.01775800 1.32819100 -1.22171200 C -4.67438000 0.90857700 -2.37389400 O -3.49467400 0.59173300 -2.74721800 O -4.00470700 -0.98601600 0.14165500 C -3.09790500 -1.64618200 -0.45505800 O -2.08566800 -1.16969700 -1.07158900 C -3.24485300 -3.16953300 -0.47366500 H -3.86937100 -3.44311200 -1.34086900 H -2.26684500 -3.65824000 -0.58309000 H -3.74885100 -3.51794800 0.43872100 C -0.01425800 0.30865200 2.41673700 H -0.05815700 -0.77787600 2.60141900 H 0.99839400 0.56777500 2.08072900 H -0.24825500 0.81533600 3.36465700 C -5.78609700 0.77397300 -3.41030000 H -6.45365300 1.64606800 -3.35358900 H -5.37447900 0.67262200 -4.42279600 H -6.38141600 -0.12233400 -3.16723200 Cu -1.88007000 0.83932200 -1.50012700 C -0.00293800 2.45940300 -2.96473200 C -2.07507700 3.13269900 -3.51152000 C 1.13194300 1.99675200 -2.28277700 C 0.05720200 2.84617200 -4.33540000 C -3.42183500 3.52192400 -3.48590900 C -1.28415700 3.29191700 -4.68646400 C 2.34019100 1.92171300 -2.99740500 H 1.07200600 1.70656000 -1.23585800 C 1.26884200 2.76306000 -5.03555600 C -3.97449900 4.08102300 -4.64955700 H -4.03487500 3.37454400 -2.59953500 C -1.85121300 3.83497900 -5.84845400 C 2.40944700 2.29894500 -4.35503400 H 3.23849900 1.56402900 -2.49025600 H 1.32791900 3.05183800 -6.08701300 C -3.20177500 4.23030600 -5.81997600 H -5.02029700 4.39213500 -4.64348600 H -1.25594600 3.95956200 -6.75549300 H 3.36126000 2.22833900 -4.88539000 H -3.65677000 4.65869700 -6.71507500 N -1.30825800 2.64168200 -2.43038900 Cu -3.75355400 1.07784400 0.34125300 Ru -3.01034500 4.75993000 -0.45458900 Cl -5.43427400 4.84907500 -0.69064000 Cl -2.90089100 7.14703700 -0.86845600 C -2.03926400 5.55096300 2.56067000 C -2.22548400 3.40051900 3.68823400 C -1.43243900 4.40016200 3.10002700 C -3.43868000 5.70685500 2.62741000 H -1.42825600 6.32853800 2.10070500 C -3.62648500 3.55236400 3.74254800 H -1.76280100 2.50013200 4.09467400 H -0.34811000 4.29029200 3.05956500 C -4.23043200 4.70406000 3.21713200 H -3.90447700 6.59790500 2.20575300 H -4.23958300 2.76720300 4.18946500 H -5.31510700 4.81786000 3.24926500 O -3.09527000 3.00024400 0.46503100 H -2.64889700 3.04323000 1.33935200 C 0.95374800 4.54604300 0.11767700 C -0.28484500 3.94490500 -0.08057500 C -1.10440400 4.38862800 -1.16090800 C -0.57753300 5.32645300 -2.12677400 C 0.66008300 5.91248900 -1.95741300 C 1.42285800 5.52342100 -0.82698900 H -0.62198600 3.13178400 0.54765400 H -1.18532400 5.58113000 -2.99227100 H 1.04297000 6.64179500 -2.67217300 C 3.07843800 5.22906800 0.69298900 C 4.28833800 5.30547700 1.39232000 C 4.42700600 4.48361600 2.52243200 C 3.39008700 3.61589400 2.93267700 C 2.18218000 3.54580000 2.22162500 C 2.01798900 4.36174300 1.08962100 H 5.09059000 5.97061300 1.06957900 H 5.35713100 4.51576900 3.09214000 H 3.53306000 2.98965600 3.81478000 H 1.38852800 2.86803500 2.53723200 N 2.67524500 5.91386100 -0.45927200 H 3.24368900 6.59109900 -0.95944700 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 **** Cu 0 S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** O C H N 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 CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036