%nprocshared=24 %mem=12gB %chk=smd-c5ts1fgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu 0.87246300 0.11990700 -1.43411500 C -0.42157400 0.08122400 -3.32600200 H -0.52350900 -0.98908100 -3.49836600 H 0.23635700 0.62395400 -3.99820900 C -1.20715900 0.72890200 -2.43218100 H -1.14503700 1.81671000 -2.37632300 P 0.91671400 2.04083600 -0.00235200 P 0.26897300 -1.81664800 0.03510800 B 2.80811600 -0.49802000 -1.87246500 O 3.22558700 -1.70717300 -2.45022500 O 3.92259300 0.13106800 -1.30934300 C 4.58321300 -1.97266300 -2.09943600 H 5.13964100 -2.28506400 -2.98903900 H 4.60853300 -2.78920100 -1.36808600 C 5.09472200 -0.65368400 -1.50850200 H 5.77366500 -0.12615200 -2.18988900 H 5.60839300 -0.79105600 -0.55064900 C -2.41139800 -2.34471000 3.80559300 C -1.61288100 -1.00180300 1.96645600 C -0.76738600 -3.23510600 2.27935800 C -1.57577100 -3.38658000 3.40029700 C -2.42658600 -1.15253300 3.08961500 H -0.12206500 -4.05363400 1.97080900 H -1.55508100 -4.31834500 3.95846500 H -3.04420700 -2.46400900 4.68045900 C -0.40126800 2.34765900 1.24646800 C -2.54560400 2.57852700 3.03890700 C -0.19303200 2.21494000 2.62070600 C -1.69813100 2.60761900 0.77985100 C -2.76182900 2.72420400 1.66816200 C -1.26040900 2.32721100 3.51084100 H -1.87806300 2.72334900 -0.28622600 H -3.76003000 2.92782900 1.29034600 H -3.37528200 2.66246300 3.73486900 C 2.48474800 2.09806900 0.96259300 C 5.02818700 1.90720800 2.12810300 C 3.31872100 3.21610200 1.03719300 C 2.94964800 0.90490900 1.52119700 C 4.21222100 0.77905400 2.09324500 C 4.57965800 3.12378000 1.62072200 H 2.99485100 4.16026200 0.61094400 H 5.22048100 3.99923900 1.66237200 H 6.02168600 1.82856500 2.56255800 C 1.89659900 -2.38214200 0.69555300 C 4.44061400 -2.95940000 1.72753200 C 2.43943500 -3.66157700 0.56937500 C 2.65901200 -1.41666600 1.35849500 C 3.91893600 -1.67722200 1.88865200 C 3.70539400 -3.94822200 1.07798500 H 1.87877600 -4.43617100 0.05499500 H 4.11991000 -4.94535500 0.96484100 H 5.42686000 -3.18405000 2.12575600 C -0.28317200 -3.19639100 -1.05326200 C -1.17879100 -5.08089100 -2.92868200 C 0.50991400 -3.52834300 -2.16254000 C -1.53395600 -3.80610700 -0.90775500 C -1.97859900 -4.74128500 -1.84121200 C 0.06598000 -4.47166100 -3.08512900 H 1.47206800 -3.03942900 -2.30488600 H -2.17341300 -3.55250100 -0.06768100 H -2.95214700 -5.20609600 -1.71244500 H 0.69410600 -4.72664600 -3.93445700 H -1.52411700 -5.81266600 -3.65348600 C 0.94063200 3.61882000 -0.94899500 C 1.00898900 5.94006100 -2.51169600 C 0.57312600 4.85299800 -0.40014000 C 1.34060700 3.56023300 -2.28881700 C 1.37729100 4.71614100 -3.06571700 C 0.60708900 6.00708900 -1.17819300 H 0.25821500 4.91363700 0.63800300 H 1.62337100 2.60304400 -2.72190300 H 1.68825700 4.65754900 -4.10481400 H 0.31988500 6.95963100 -0.74224600 H 1.03240700 6.84146100 -3.11758200 H -1.61969100 -0.05973600 1.42850300 H 0.80287600 2.02047400 3.00736600 H -3.06742100 -0.33301500 3.40102500 H -1.08353400 2.21419800 4.57643700 O 2.09779100 -0.17010800 1.49067900 C 4.63099100 -0.56957800 2.62894800 C -2.28851500 0.08699700 -1.60592500 H -2.30748400 -0.99473200 -1.78874000 H -2.06047600 0.22500100 -0.54517900 C -0.78325100 -2.04160200 1.54359200 C -3.67305700 0.69465300 -1.85442200 H -3.61221400 1.78613900 -1.73971600 H -3.99418100 0.50083300 -2.88579000 C -4.69811500 0.13615400 -0.86196000 H -4.33821900 0.30252200 0.16082300 H -4.79461400 -0.94727600 -0.99803900 H 5.71599300 -0.69092600 2.54814600 H 4.38739400 -0.63520000 3.69918000 C -6.04856700 0.80335200 -1.04231800 H -6.47861000 0.61136100 -2.02623500 H -5.99649500 1.88067000 -0.87606700 Br -7.38322700 0.13641900 0.25920700 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 **** 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