%nprocshared=8 %mem=7gb %chk=smd-c6ts1fgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu 0.88013600 0.13912900 -1.35647900 C -0.69479000 0.42032300 -2.96404000 H -0.96774100 -0.61355600 -3.16996300 H -0.09706500 0.92538500 -3.71714100 C -1.23241000 1.09337600 -1.91621600 H -1.03390800 2.16191800 -1.82507900 P 1.60736300 1.96285900 0.01061900 P 0.26104700 -1.69268000 0.22324900 B 2.52705900 -0.81994900 -2.19501300 O 2.56837300 -2.05218400 -2.86825300 O 3.83489800 -0.45011100 -1.86916700 C 3.88440000 -2.59985200 -2.79237300 H 4.17896500 -2.99394000 -3.77013900 H 3.88582200 -3.42428500 -2.06918500 C 4.75994800 -1.43010500 -2.33082000 H 5.35703200 -1.00870900 -3.14923300 H 5.43839500 -1.70509600 -1.51602100 C -1.60939400 -1.68691400 4.48208800 C -1.03304100 -0.54562100 2.43578700 C -0.47257600 -2.87243900 2.71353800 C -1.04018000 -2.85941600 3.98288700 C -1.60374900 -0.53073700 3.70843200 H -0.03245800 -3.79050300 2.33309200 H -1.03818200 -3.76413200 4.58434700 H -2.05316600 -1.67733000 5.47356700 C 0.69177700 2.47993300 1.52176800 C -0.87707200 3.10823400 3.75828300 C 1.19703500 2.30718300 2.81175500 C -0.61213900 2.97154200 1.36367500 C -1.38911000 3.28860100 2.47280400 C 0.41406700 2.61557600 3.92354300 H -1.02304300 3.11029400 0.36656100 H -2.39443000 3.67610700 2.33397200 H -1.48350900 3.35147500 4.62610200 C 3.33360800 1.69127400 0.59417400 C 5.98740800 0.98370300 1.16216900 C 4.36351200 2.62440500 0.45496400 C 3.67185000 0.41863600 1.05933700 C 4.98139900 0.03693600 1.33646200 C 5.68126200 2.27506800 0.73988900 H 4.14223100 3.62383800 0.09364100 H 6.47196100 3.00915000 0.61848700 H 7.01907600 0.70580800 1.36335800 C 1.85018800 -2.57744300 0.53516400 C 4.39636500 -3.66379700 0.99449600 C 2.09315200 -3.93372000 0.31403800 C 2.91026900 -1.79714200 1.00355500 C 4.18085100 -2.31043000 1.24715400 C 3.35891200 -4.47367800 0.53776900 H 1.29443700 -4.57162300 -0.05190300 H 3.53539600 -5.52906300 0.35400500 H 5.38271100 -4.08642200 1.16828700 C -0.75928600 -2.92954600 -0.68333900 C -2.36479400 -4.58535700 -2.28052300 C -0.31654000 -3.34376900 -1.94909500 C -2.01822100 -3.34442700 -0.23644300 C -2.81663100 -4.16482700 -1.03282600 C -1.11196600 -4.17339600 -2.73424000 H 0.65082900 -3.00854300 -2.32018600 H -2.38887000 -3.02419100 0.73273200 H -3.79245100 -4.47721800 -0.67111600 H -0.75273800 -4.49417100 -3.70837200 H -2.98623700 -5.22688000 -2.89891000 C 1.73187400 3.53067100 -0.94610000 C 1.92402400 5.82573100 -2.53750200 C 1.67156100 4.80201000 -0.36472600 C 1.88909600 3.42172700 -2.33288100 C 1.98901200 4.56363500 -3.12407200 C 1.76476400 5.94322600 -1.15763500 H 1.54831700 4.90412500 0.70970700 H 1.93582200 2.43604300 -2.79080100 H 2.11319100 4.46518700 -4.19861100 H 1.71333900 6.92506900 -0.69598000 H 1.99504700 6.71736800 -3.15393300 H -1.01776100 0.36498700 1.84617600 H 2.20439500 1.92925800 2.95857900 H -2.03560900 0.38879400 4.09205100 H 0.81996400 2.47194900 4.92069900 O 2.64353900 -0.47133100 1.24095300 C 5.23404100 -1.37850700 1.79918900 C -2.27472900 0.51921600 -0.99602700 H -2.25007100 -0.57507600 -1.05823100 H -2.04984000 0.78786700 0.04199200 C -0.46957400 -1.71504500 1.92272500 C -3.69311200 0.99933800 -1.32833400 H -3.75125900 2.09234700 -1.23031200 H -3.91916400 0.76233200 -2.37648800 C -4.72964200 0.34095200 -0.41697700 H -4.50004000 0.58025800 0.63086900 H -4.64404300 -0.75036300 -0.51403700 H 6.23434100 -1.70611400 1.49785900 H 5.20911500 -1.41704800 2.89793800 C -6.16373800 0.77030300 -0.74119500 H -6.38672100 0.54808000 -1.79143800 H -6.26834700 1.85337000 -0.60812700 C -7.15051800 0.04551300 0.15605900 H -6.99435000 0.27502500 1.21130000 H -7.11371200 -1.03557800 0.01415000 Br -9.02510000 0.56141300 -0.22301800 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