%nproc=8 %Mem=8000MB %Chk=BDh_Cu2_carb_O_RuCl2 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.32979700 0.45618800 1.26497000 C -0.60313600 -0.10645300 0.38735800 O -0.88758500 -0.30672200 -0.84367100 O -4.98521500 1.71238400 0.01538500 C -5.24307100 1.63357700 -1.23046100 O -4.47290800 1.20726700 -2.15398300 O -3.91003000 -0.93049200 0.87414400 C -3.94779500 -1.66632800 -0.15602800 O -3.53359600 -1.35955900 -1.32673200 C -4.53295200 -3.06880900 0.01356200 H -5.50636500 -2.99627000 0.52171500 H -4.64730400 -3.57776100 -0.95228000 H -3.86013600 -3.65507200 0.66028500 C 0.77939900 -0.59488100 0.82093800 H 0.87217700 -1.67041000 0.60384300 H 1.54756200 -0.06963000 0.23124000 H 0.94341500 -0.41646200 1.89169600 C -6.63161000 2.11688300 -1.65359600 H -6.81971000 3.11169800 -1.22236800 H -6.72928900 2.15049900 -2.74643700 H -7.38367800 1.42644800 -1.23807900 Cu -2.61594100 0.36291900 -1.72541000 C -1.45798900 3.14343100 -2.15057300 C -0.37049100 1.53970000 -3.23629600 C -2.41796700 3.88635300 -1.43692800 C -0.19572600 3.72058500 -2.52580000 C -0.02012000 0.31812400 -3.84291300 C 0.51772300 2.66579800 -3.24188000 C -2.10745300 5.21633700 -1.10410000 H -3.35943700 3.43830100 -1.13112300 C 0.09210400 5.04380600 -2.19587000 C 1.23603600 0.23011800 -4.46267400 H -0.71044000 -0.52670900 -3.82198200 C 1.75616000 2.56760700 -3.87576200 C -0.87601800 5.78845500 -1.47737900 H -2.83354800 5.80930100 -0.54673300 H 1.03838100 5.50501800 -2.48549000 C 2.10927900 1.33782500 -4.48191500 H 1.53891800 -0.70307700 -4.93977200 H 2.44339000 3.41520300 -3.91144200 H -0.66252500 6.82584700 -1.21307400 H 3.07668900 1.24809100 -4.97923700 N -1.56815900 1.83834600 -2.60889700 Cu -3.26731700 1.03998100 0.90677800 O -2.73936700 2.90456000 1.34590100 Ru -3.14145800 3.72645700 2.84302300 Cl -4.55186400 2.25303500 4.01398800 Cl -4.72627000 5.40072100 2.38943100 C -1.23324500 4.23293700 5.42316000 C -0.90299300 5.92655500 3.69537200 C -1.44078800 5.53938000 4.94075500 C -0.47894100 3.31272800 4.66418700 H -1.65503700 3.93088600 6.38322600 C -0.15787300 5.00576000 2.93380400 H -1.07230200 6.93729200 3.32005100 H -2.02225800 6.25234000 5.52796200 C 0.05517000 3.69923300 3.41947200 H -0.32214500 2.29819000 5.03423600 H 0.24598500 5.29834800 1.96315600 H 0.61938700 2.98132000 2.82228200 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