%nprocshared=8 %mem=7gb %chk=smd-c6-ts4-1fq-o-1rgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -0.66303600 0.41994200 -0.47871100 C 3.62860200 2.40057100 2.97425800 P 0.32642300 -1.71374100 -0.74959500 P -2.25583400 0.45389400 1.19172800 C -1.95560900 -0.61428600 2.65643500 C -1.33868800 -2.18962600 4.88354500 C -0.69444900 -0.53246000 3.25666500 C -2.90378100 -1.49754500 3.17833000 C -2.59254500 -2.28526300 4.28537600 C -0.38914300 -1.30845900 4.36892900 H -3.88762600 -1.57624000 2.72443300 H -3.33434300 -2.97358300 4.68044800 H -1.09761600 -2.80558600 5.74521100 C 0.82508100 -2.73342200 0.69912800 C 1.50703600 -4.09083700 3.05680600 C -0.06584700 -3.64485700 1.27728000 C 2.05715700 -2.50627500 1.32288600 C 2.39834600 -3.18367100 2.48972500 C 0.27478900 -4.31740600 2.44729800 H 2.78118900 -1.81177800 0.90801200 H 3.36833500 -2.99343200 2.94015200 H 1.76892800 -4.61753400 3.96998900 C -0.84286500 -2.78927100 -1.69286500 C -2.80400200 -4.10925700 -3.21139800 C -0.48982500 -3.53431000 -2.82145000 C -2.19576400 -2.75542600 -1.34445500 C -3.19015700 -3.39441300 -2.08066900 C -1.46146900 -4.19005000 -3.57270700 H 0.54781200 -3.58698000 -3.13409600 H -1.16995700 -4.75716300 -4.45121900 H -3.56200800 -4.60927900 -3.80860800 C -3.82123300 -0.19682600 0.48065900 C -6.03429100 -1.25995900 -0.87421800 C -5.04918800 0.46717200 0.50223500 C -3.74780700 -1.40273000 -0.22088400 C -4.82700700 -1.95603200 -0.90033800 C -6.14764800 -0.06154700 -0.17377400 H -5.14480300 1.40902900 1.03369200 H -7.09568500 0.46685300 -0.15596100 H -6.89221500 -1.66638100 -1.40324000 C -2.72968400 2.07846400 1.89952300 C -3.37151700 4.61715000 2.87289400 C -2.42882600 3.21972900 1.14757800 C -3.35346800 2.21740500 3.14430800 C -3.67335500 3.48315100 3.62732800 C -2.75085600 4.48448100 1.63304900 H -1.93344200 3.12501100 0.18507900 H -3.58630100 1.33775700 3.73862200 H -4.15547800 3.58569400 4.59519400 H -2.49998900 5.36118300 1.04363000 H -3.61540300 5.60366300 3.25683400 C 1.78348000 -1.65978100 -1.87390100 C 3.78791900 -1.50036800 -3.82364900 C 2.75666800 -2.66351500 -1.96865900 C 1.83598800 -0.55681700 -2.74264500 C 2.83024300 -0.48936300 -3.72129300 C 3.75902000 -2.57879300 -2.93562300 H 2.73422700 -3.51340600 -1.29267400 H 1.09966900 0.25035800 -2.64309100 H 2.85836700 0.35851100 -4.40035700 H 4.51158100 -3.35893800 -3.00031800 H 4.56071500 -1.44591000 -4.58524000 H 0.05299300 0.14456400 2.85478200 H -1.03231100 -3.83627200 0.82333900 H 0.59401800 -1.23536600 4.82383300 H -0.42998800 -5.01953600 2.88320500 O -2.53188300 -2.04484000 -0.21605700 C -4.62039300 -3.27442300 -1.60741400 C 2.34189600 1.59231300 2.77496300 H 2.32204200 0.74212000 3.46778700 H 1.46710000 2.21563000 3.00776400 C 2.25711500 1.08244200 1.33520000 H 1.33933500 0.49891000 1.17373200 H 3.09989500 0.38947600 1.19738700 O -0.39043200 1.59357200 -2.02675400 C -1.37956000 1.64749000 -3.00207000 C -2.56356100 2.51505300 -2.53393500 C -0.77460200 2.25147700 -4.28175600 C -1.92483900 0.24405600 -3.33770800 H -3.04736900 2.04513600 -1.66712300 H -2.20352300 3.49987200 -2.21933300 H -3.32555200 2.64677800 -3.31448100 H 0.04179900 1.61498100 -4.64591100 H -1.51216300 2.35650600 -5.08842800 H -0.35501900 3.23921500 -4.06638300 H -2.67138700 0.26765400 -4.14338500 H -1.11273400 -0.42783500 -3.64147400 H -2.40769600 -0.18809700 -2.45143900 H 3.68192400 2.78921900 3.99843600 H 4.48575400 1.72533400 2.83944100 C 3.59363800 3.05610200 0.52441500 H 3.61039500 3.89617600 -0.17854800 H 4.48525200 2.44653000 0.30659200 C 2.31709600 2.22079700 0.30545400 H 2.34924100 1.77262000 -0.70010200 C 1.05006100 3.09032800 0.34106100 H 0.17648500 2.45663100 0.53383400 H 1.07762300 3.78573600 1.19178600 B 0.77224100 3.93259200 -0.95603200 O -0.30783400 4.78611300 -1.06098300 O 1.68857000 4.11586200 -1.96648200 C -0.18645800 5.50523900 -2.28559200 H -0.96906800 5.17701300 -2.97819900 H -0.32166900 6.57352200 -2.09188900 C 1.22542900 5.16994900 -2.80553000 H 1.91261700 6.01914100 -2.71768200 H 1.22061300 4.83695600 -3.84766500 H -4.84646600 -4.09767400 -0.91462700 H -5.31308500 -3.37121400 -2.44896500 Br 5.76321100 -1.15508500 1.41437100 K 4.56584400 0.05544800 -1.12444500 C 3.73076000 3.55276300 1.96909900 H 2.95037500 4.29459200 2.18359300 H 4.69050400 4.07022500 2.08673700 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 **** Br 0 S 1 1.00 1.1590000 1.0000000 S 1 1.00 0.7107000 1.0000000 S 1 1.00 0.1905000 1.0000000 P 1 1.00 2.6910000 1.0000000 P 1 1.00 0.4446000 1.0000000 P 1 1.00 0.1377000 1.0000000 P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** K 0 S 1 1.00 3.0720000 1.0000000 S 1 1.00 0.6752000 1.0000000 S 1 1.00 0.2545000 1.0000000 S 1 1.00 0.0529000 1.0000000 S 1 1.00 0.0209000 1.0000000 P 1 1.00 8.2330000 1.0000000 P 1 1.00 0.9526000 1.0000000 P 1 1.00 0.3013000 1.0000000 P 1 1.00 0.0376000 1.0000000 P 1 1.00 0.0140000 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 BR 0 BR-ECP 3 28 f-ul potential 4 1 213.6143969 -28.0000000 2 41.0585380 -134.9268852 2 8.7086530 -41.9271913 2 2.6074661 -5.9336420 s-ul potential 4 0 54.1980682 3.0000000 1 32.9053558 27.3430642 2 13.6744890 118.8028847 2 3.0341152 43.4354876 p-ul potential 5 0 54.2563340 5.0000000 1 26.0095593 25.0504252 2 28.2012995 92.6157463 2 9.4341061 95.8249016 2 2.5321764 26.2684983 d-ul potential 5 0 87.6328721 3.0000000 1 61.7373377 22.5533557 2 32.4385104 178.1241988 2 8.7537199 76.9924162 2 1.6633189 9.4818270 K 0 K-ECP 2 10 d-ul potential 5 1 1067.1081575 -10.0000000 2 218.4185142 -124.3469306 2 50.0433502 -43.9937468 2 14.9374500 -16.5946158 2 5.0996937 -1.8728686 s-ul potential 3 0 16.5503988 3.0000000 1 19.1641591 10.4828609 2 4.8910684 45.4561569 p-ul potential 5 0 95.3645855 5.0000000 1 119.1209062 5.5748307 2 57.0795815 309.6493189 2 17.4450910 125.5951809 2 4.4636131 23.1977649