%nproc=8 %Mem=8000MB %Chk=BDh_coop_2_OAcOH_carb_3reac_2 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.44885800 0.14280500 1.02487100 C -0.71170200 -0.28441600 0.07710900 O -1.02751800 -0.38850200 -1.15283600 O -5.29918800 0.96487900 -0.04468800 C -5.37314000 1.62260400 -1.13949400 O -4.45435700 1.79358600 -2.00076900 O -3.73793000 -1.52330800 0.10124500 C -3.91085400 -1.80220500 -1.12934900 O -3.70780800 -1.03124200 -2.12202500 C -4.37190700 -3.22393500 -1.45270600 H -4.95071400 -3.64492300 -0.61948500 H -4.96321500 -3.23685100 -2.37875500 H -3.47462900 -3.84687600 -1.60653000 C 0.69768000 -0.72729600 0.47249300 H 1.32565900 -0.88729300 -0.41362500 H 1.15016700 0.03265600 1.12720800 H 0.62306500 -1.66430100 1.04827900 C -6.70528400 2.33053800 -1.40212500 H -6.63471200 3.34200200 -0.96820900 H -6.88803000 2.42534500 -2.48146800 H -7.53578600 1.79996900 -0.91595800 Cu -2.63659400 0.66877900 -1.96695900 C -1.28932500 3.37468200 -1.75096100 C -0.11330600 1.87247400 -2.88599900 C -2.32236100 4.09369000 -1.12239800 C 0.05795400 3.87254900 -1.76562700 C 0.28008500 0.74673400 -3.63604500 C 0.83074400 2.88267000 -2.50683400 C -2.00141700 5.32426100 -0.52591100 H -3.33760300 3.70600500 -1.11111300 C 0.35985900 5.09767900 -1.16756600 C 1.63046900 0.63728700 -4.00212500 H -0.45006600 -0.01535300 -3.91122700 C 2.16861700 2.76667900 -2.88990900 C -0.68303900 5.82273400 -0.54813900 H -2.79107800 5.89403300 -0.03723700 H 1.37614200 5.49658800 -1.18326500 C 2.56178800 1.63234200 -3.63616500 H 1.96405400 -0.22624900 -4.58001600 H 2.90033900 3.53252100 -2.62460400 H -0.46201500 6.78546600 -0.08327700 H 3.60543700 1.52779000 -3.93897900 N -1.39593200 2.17321100 -2.44802900 Cu -3.47530500 0.36967000 0.76018500 Ru -3.76969500 2.30015700 3.61409600 Cl -3.22631100 0.00204200 4.06961200 Cl -3.90308300 2.78982400 5.93534600 C -0.53797900 4.01448100 5.29207600 C -0.80803400 4.99810400 3.07163300 C -0.55032300 5.13923100 4.44972300 C -0.78118100 2.74040400 4.75903100 H -0.34504000 4.13228000 6.35974700 C -1.05059600 3.73041500 2.53528600 H -0.81342900 5.87449100 2.42116200 H -0.36203700 6.13073200 4.86809100 C -1.04694000 2.59044200 3.37767600 H -0.78123900 1.86039400 5.40220800 H -1.25817300 3.60921600 1.47344900 H -1.14010800 1.59824100 2.93704500 C -4.58022900 4.88941700 2.12391700 O -4.23439500 4.35855300 3.25799200 O -4.69215800 4.26896900 1.03224300 C -4.84762900 6.38689700 2.18508100 H -5.32787500 6.73006100 1.25902100 H -5.47994200 6.63805500 3.05141700 H -3.88902300 6.91483500 2.31720600 O -3.49765100 2.09968300 1.71179600 H -3.97631300 2.87586900 1.23985700 C -6.91045500 -0.15980900 4.02191900 C -6.22647900 0.58172500 3.07227300 C -6.01833400 2.01144700 3.21513700 C -6.68166000 2.61771800 4.34650500 C -7.38486600 1.84784100 5.32943600 C -7.48960500 0.46826900 5.15889900 H -7.01466000 -1.23766300 3.89680700 H -5.83113500 0.10432700 2.18029400 H -5.97212300 2.58430500 2.28483200 H -8.01689400 -0.13663600 5.89939700 C -7.39506200 4.07350600 5.91586800 C -7.63964800 5.23755600 6.65307800 C -8.35587400 5.09402400 7.85152500 C -8.81511300 3.82979500 8.28639000 C -8.56585600 2.66975800 7.53728700 C -7.84567100 2.78821400 6.33704400 H -7.28240700 6.21074100 6.31337400 H -8.56130400 5.97759200 8.45819900 H -9.36811300 3.75537600 9.22424600 H -8.91753800 1.69623400 7.88296400 N -6.72625100 3.92769400 4.69479500 H -6.07907900 4.60906700 4.29934800 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