%nprocshared=8 %mem=23gb %chk=smd-spic5ts5-4.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -0.76566300 -0.33517400 0.13522800 C -3.72362600 0.04225800 -2.29118600 P 1.65073400 -1.08275100 -1.24969100 P 0.43062100 1.74284200 1.17913200 C 1.35152800 2.80962300 -0.01816400 C 2.62932100 4.28850400 -2.04095700 C 0.61046600 3.57638000 -0.92902500 C 2.74586400 2.80445700 -0.13636000 C 3.37697700 3.53563500 -1.13984900 C 1.24140300 4.31016900 -1.92922600 H 3.35454000 2.22843100 0.54969000 H 4.45994800 3.50936800 -1.21818500 H 3.12486000 4.85266100 -2.82568000 C 2.68240200 -0.18771200 -2.49218300 C 4.10543900 1.31990400 -4.38204800 C 4.04581300 -0.41737500 -2.70375400 C 2.04466500 0.81430400 -3.23529100 C 2.74646900 1.55387800 -4.18285500 C 4.75386900 0.33614200 -3.63780300 H 0.99159600 1.02306500 -3.06541400 H 2.23512300 2.32684600 -4.74946600 H 4.65908600 1.90571200 -5.11048000 C 2.90567800 -1.90799100 -0.18573700 C 4.67074100 -3.02920400 1.68303900 C 3.44310300 -3.18012700 -0.39112600 C 3.29424600 -1.22127700 0.96423000 C 4.17146000 -1.74787100 1.90696400 C 4.31792200 -3.74003400 0.53862100 H 3.16253900 -3.74430200 -1.27581900 H 4.72277700 -4.73358900 0.37139000 H 5.34701300 -3.46821900 2.41236600 C 1.59458800 1.45424700 2.57734300 C 3.23678200 0.62318700 4.69374100 C 1.43071100 1.99026600 3.85724100 C 2.60813100 0.50969900 2.39542500 C 3.44405200 0.08548700 3.42514200 C 2.24497900 1.57610700 4.90876900 H 0.64979100 2.72053300 4.04240300 H 2.10033600 1.99586100 5.89944700 H 3.86709800 0.29548400 5.51653100 C -0.79106800 2.91344200 1.90317400 C -2.76375200 4.56760500 3.00428800 C -2.04349100 2.39565300 2.24652500 C -0.53494600 4.27263800 2.12230100 C -1.51707900 5.09479500 2.66656500 C -3.02555500 3.21592100 2.79751300 H -2.25620900 1.34463900 2.06930800 H 0.43375500 4.69104200 1.86358600 H -1.30994400 6.14862600 2.82845700 H -3.99496500 2.79886900 3.05474600 H -3.52951900 5.21277300 3.42536500 C 0.97902000 -2.51094400 -2.20391900 C -0.31920400 -4.63150300 -3.49538500 C 1.11880700 -2.68881100 -3.58194800 C 0.18115400 -3.40710300 -1.47520500 C -0.45870700 -4.46160500 -2.11685700 C 0.46904000 -3.74459600 -4.22394200 H 1.73356900 -2.00713300 -4.16335300 H 0.06095800 -3.24159100 -0.40366300 H -1.07609100 -5.14579100 -1.54064800 H 0.58590100 -3.87422700 -5.29646400 H -0.82344400 -5.45222500 -3.99808500 H -0.47064700 3.62531600 -0.84679900 H 4.56128800 -1.18617200 -2.13492200 H 0.64296700 4.90126100 -2.61677300 H 5.81393700 0.15068800 -3.78747700 O 2.76893500 0.03404000 1.12428000 C 4.53035700 -0.91850000 3.11738300 C -1.36575700 0.51561000 -1.57702300 H -0.61993000 1.30068700 -1.40702400 H -0.96128400 -0.16571200 -2.33044900 O -0.01026100 -1.71060900 1.30618100 C -0.28476000 -2.29259900 2.52624200 C -0.81005900 -1.26907200 3.55338300 C -1.31868900 -3.42993200 2.37445600 C 1.01419200 -2.90486100 3.08931200 H -0.08624800 -0.45424200 3.67018200 H -1.75831000 -0.83021200 3.21963300 H -0.98194800 -1.71848100 4.54124100 H -0.93790300 -4.18840900 1.67822800 H -1.54368200 -3.92666300 3.32860100 H -2.25852800 -3.05003300 1.96169300 H 0.84338600 -3.47265800 4.01474700 H 1.46069600 -3.57566800 2.34537600 H 1.73940100 -2.11338800 3.30611700 H -4.62756300 0.25861900 -1.70896400 H -4.04469500 -0.00309300 -3.33800800 C -3.15448800 -1.31116100 -1.87134300 H -3.95775900 -2.05848400 -1.81847400 H -2.44539700 -1.68031600 -2.62095100 C -2.48049200 -1.25503600 -0.51770000 H -1.93453200 -2.18180700 -0.33222800 C -3.42922600 -0.94032900 0.63075700 H -2.88186600 -0.82301400 1.57355300 H -3.95827300 0.00547400 0.48123300 B -4.50287400 -2.06160700 0.91103500 O -5.56096000 -1.85620200 1.75955800 O -4.46495000 -3.32847600 0.39132100 C -6.24192000 -3.10515100 1.92002500 H -6.07377300 -3.47059700 2.93809900 H -7.31419800 -2.95320900 1.77307200 C -5.62081500 -4.03229700 0.85766000 H -6.29282200 -4.20504800 0.01094400 H -5.31323400 -4.99756000 1.26698900 H 5.47546100 -0.38784100 2.93286900 H 4.70257800 -1.56651100 3.98313700 C -2.65842100 1.15116500 -2.07172500 C -3.15121600 2.24034300 -1.09890800 C -2.33043300 1.86468900 -3.40747400 C -4.24311000 3.11271400 -1.70687000 H -2.31186000 2.88961000 -0.82650700 H -3.51945000 1.80209000 -0.16703700 C -3.47355500 2.75697600 -3.88047400 H -1.43887800 2.49232900 -3.27358200 H -2.09558100 1.12274600 -4.18169900 H -4.50861400 3.92349900 -1.02180500 H -5.15581100 2.52014700 -1.89245900 H -3.18428600 3.31025700 -4.77927200 H -4.35933300 2.14882200 -4.13352100 O -3.81984300 3.72589500 -2.90969000 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 **** P 0 S 1 1.00 1.5160000 1.0000000 S 1 1.00 0.3369000 1.0000000 S 1 1.00 0.1211000 1.0000000 P 1 1.00 3.7050000 1.0000000 P 1 1.00 0.3934000 1.0000000 P 1 1.00 0.1190000 1.0000000 P 1 1.00 0.0298000 1.0000000 D 1 1.00 0.3640000 1.0000000 **** C H O B 0 6-311++g** **** 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 P 0 P-ECP 2 10 d-ul potential 5 1 462.1211423 -10.0000000 2 93.6863701 -79.4864658 2 21.2349094 -28.3668251 2 6.3388415 -9.8577589 2 2.0620684 -1.0163783 s-ul potential 5 0 78.0831823 3.0000000 1 58.9576810 12.9104154 2 36.0571255 150.0250298 2 11.2464453 71.7083146 2 2.6757561 23.0397012 p-ul potential 6 0 75.1617880 5.0000000 1 57.4544041 6.3446507 2 47.9481748 198.5585104 2 18.4588360 111.1470820 2 5.9414190 40.3944144 2 1.8487507 6.4483233