%nprocshared=24 %mem=14gB %chk=smd-s3-ts4-1fix-fq-o-no-1.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -1.39873100 1.17444400 -0.33701700 C 1.35238000 2.87667900 1.61928500 P -0.65652500 -1.90307300 -0.65229100 P -3.35538000 0.52632200 0.98251900 C -3.29898900 -0.72335900 2.34667600 C -2.96556700 -2.61090100 4.40278500 C -2.58703300 -0.40023100 3.51191200 C -3.85763100 -2.00076200 2.24086700 C -3.69141000 -2.93589300 3.26027900 C -2.41759300 -1.33593700 4.52806000 H -4.42835700 -2.27989600 1.36329500 H -4.13108200 -3.92347400 3.15477000 H -2.83185000 -3.34447400 5.19264200 C -0.40077500 -3.44569800 0.34178200 C -0.04729900 -5.67346300 2.01192300 C -0.19057900 -4.72042800 -0.20227200 C -0.45090600 -3.31124200 1.73309900 C -0.27137300 -4.41633100 2.56466200 C -0.01103400 -5.82500600 0.62477400 H -0.62768600 -2.33600500 2.17746200 H -0.31401300 -4.28825400 3.64237300 H 0.09081600 -6.53692500 2.65687400 C -1.67189400 -2.54946100 -2.05267200 C -3.40265000 -3.39650500 -4.09211600 C -1.17138100 -3.15341600 -3.20723700 C -3.05328700 -2.38450200 -1.95753500 C -3.93505900 -2.80655000 -2.94802500 C -2.02846600 -3.57466000 -4.22292900 H -0.09882700 -3.27955600 -3.32545700 H -1.62167200 -4.03453000 -5.11865800 H -4.07489000 -3.71596100 -4.88461700 C -4.80930900 0.03451800 -0.04152300 C -6.79689000 -0.59286200 -1.92372000 C -5.98975400 0.77948000 -0.11078300 C -4.66871600 -1.03566600 -0.92967100 C -5.64575100 -1.37473500 -1.86367100 C -6.97496100 0.47216900 -1.04570500 H -6.13593400 1.62457700 0.55339100 H -7.88065500 1.06920100 -1.09115900 H -7.56182900 -0.83201600 -2.65810700 C -4.00481900 2.00589200 1.87125800 C -4.94326700 4.35290100 3.07733800 C -3.58850200 3.25790700 1.41127900 C -4.90146000 1.94062800 2.94493800 C -5.36605000 3.10785500 3.54421200 C -4.05487300 4.42754900 2.00809100 H -2.89096900 3.31392800 0.58081800 H -5.24215300 0.97618200 3.31155600 H -6.06335500 3.04659000 4.37498000 H -3.71762000 5.39211700 1.63904700 H -5.30815000 5.26146600 3.54786100 C 0.96512800 -1.66630300 -1.51198800 C 3.35259000 -1.03998500 -2.84694900 C 2.06467400 -2.52633600 -1.43953700 C 1.07067800 -0.48591000 -2.26663600 C 2.26020500 -0.17290100 -2.91995100 C 3.24793700 -2.22005600 -2.11375000 H 2.00256700 -3.44559700 -0.86621900 H 0.18849400 0.15345700 -2.35616100 H 2.33152000 0.74734400 -3.49398300 H 4.08836800 -2.90608800 -2.05664700 H 4.27927500 -0.80014100 -3.36030100 H -2.16977500 0.59594100 3.63882500 H -0.17169100 -4.85338500 -1.28067300 H -1.85754300 -1.06500300 5.41826200 H 0.15324100 -6.80592100 0.18734000 O -3.53064200 -1.78701000 -0.81838300 C -5.41298100 -2.58064300 -2.74245600 C 0.22144400 2.10559900 2.29527400 H 0.37880700 2.06133300 3.37828900 H -0.74131700 2.61056600 2.15169800 C 0.10459500 0.71623700 1.74701400 H -0.69335100 0.06508600 2.07054700 H 0.62301300 0.40732000 0.85629900 O -1.99151200 0.58160900 -2.17955300 C -2.49035000 1.29474000 -3.24256600 C -3.65996300 2.20791300 -2.81296300 C -1.41120800 2.18042700 -3.91089600 C -3.02158600 0.31104800 -4.30927300 H -4.47511700 1.60166700 -2.40148300 H -3.32383300 2.89838300 -2.02747900 H -4.06426700 2.80551600 -3.64316900 H -0.55490100 1.56315000 -4.21408500 H -1.78783800 2.69690200 -4.80558700 H -1.04679900 2.94167700 -3.21281900 H -3.36109400 0.81742200 -5.22462000 H -2.23440700 -0.40428400 -4.57744100 H -3.86400000 -0.25776000 -3.90192800 H 1.21921000 3.94814300 1.80813400 H 2.30599300 2.58600400 2.06979300 C 1.41263800 2.61925500 0.10724200 H 2.10595500 3.36096800 -0.32754900 H 1.90346800 1.65315300 -0.08053700 C 0.05304900 2.62342600 -0.58421800 H 0.23668600 2.41686900 -1.64611100 C -0.60036800 4.03068100 -0.48680200 H -1.51695300 4.05754100 -1.09169800 H -0.89699100 4.24891300 0.54951000 B 0.40142300 5.13132400 -0.98281500 O 1.14130700 5.94103200 -0.14497900 O 0.70966600 5.33512600 -2.30958100 C 2.09837000 6.64374700 -0.93761700 H 2.09327400 7.70303800 -0.66630600 H 3.09563400 6.23630600 -0.73550800 C 1.65788600 6.39828400 -2.39202900 H 2.48690400 6.09941300 -3.03977200 H 1.17211800 7.27679400 -2.83119800 H -5.86002600 -3.46695100 -2.26898900 H -5.91726800 -2.45358300 -3.70603900 Br 1.75572500 -0.46913600 3.09061600 K 3.75721200 -0.35643100 0.43520900 O 4.67004300 2.14619700 1.02332900 C 5.00883400 2.34480000 2.39513400 C 4.95315200 3.37088400 0.35856300 C 4.71411300 3.82614100 2.70812700 H 4.40961000 1.64706100 2.98733000 H 6.07295800 2.11354500 2.54612000 C 4.48332700 4.46191600 1.31946300 H 6.03493900 3.45482800 0.17129800 H 4.42918200 3.36129600 -0.59978200 H 5.55859600 4.28508300 3.22926500 H 3.83113500 3.93185700 3.34331800 H 5.04086100 5.39254800 1.18277800 H 3.42250800 4.67378300 1.15864200 O 4.31388300 -2.87488500 1.15567700 C 5.41285300 -3.67429600 0.70983300 C 3.29180900 -3.71092100 1.71309600 C 5.09327000 -5.11574600 1.11024600 H 5.50099100 -3.57316100 -0.37915600 H 6.33584900 -3.29982300 1.16606400 C 3.56298900 -5.10225100 1.15860800 H 3.36438600 -3.69690400 2.80901500 H 2.32014100 -3.29798800 1.43317000 H 5.50045600 -5.33582000 2.10309100 H 5.50097600 -5.84213900 0.40215500 H 3.14071000 -5.89012700 1.78719700 H 3.14283900 -5.20295400 0.15097000 O 6.01626800 -0.36231900 -1.05499600 C 6.85426000 -1.33591100 -1.68324400 C 6.16009900 0.90346400 -1.71006800 C 7.81968500 -0.55162800 -2.56591200 H 7.35332900 -1.91907400 -0.90417700 H 6.23301200 -2.01352100 -2.28529700 C 6.95176700 0.63666300 -2.98609700 H 5.16394100 1.31859200 -1.90109900 H 6.69889900 1.58603700 -1.04256600 H 8.18708000 -1.14262700 -3.40866000 H 8.67939000 -0.20797800 -1.97991200 H 6.28096700 0.34965100 -3.80379400 H 7.52926400 1.50852900 -3.30400600 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