%nprocshared=24 %mem=16gB %chk=smd-s1-ts4-3.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu 0.25731600 1.37935700 -0.60610600 C 3.15967200 0.06988700 0.41562600 P -1.39576800 -1.96614500 -0.02509900 P -1.60635500 2.12599000 0.67420800 C -2.30595300 1.22413100 2.11915400 C -3.24521800 -0.20746600 4.33590500 C -1.42131400 0.50353100 2.92706100 C -3.66799600 1.22273300 2.43625900 C -4.13481200 0.50557900 3.53464800 C -1.88567200 -0.20016800 4.03451100 H -4.36990500 1.78001800 1.82215500 H -5.19685900 0.50390500 3.76349800 H -3.61160500 -0.77172400 5.18872700 C -2.16364900 -3.05499200 1.26406700 C -3.20165200 -4.59741500 3.37199000 C -3.39843100 -3.69893500 1.13668500 C -1.46350900 -3.18638700 2.47174900 C -1.96985900 -3.95963800 3.51235100 C -3.91535500 -4.45989200 2.18439200 H -0.51804600 -2.66360200 2.60767200 H -1.41154600 -4.04787200 4.44055400 H -3.60583700 -5.19094700 4.18726300 C -2.69676100 -1.98917100 -1.33790200 C -4.71074600 -1.89960500 -3.29147800 C -2.87165800 -3.04208100 -2.23993900 C -3.55719900 -0.89406800 -1.44832300 C -4.57891500 -0.84062800 -2.39698400 C -3.86163700 -2.99873100 -3.21726400 H -2.21430200 -3.90478100 -2.18805200 H -3.96920400 -3.82039500 -3.91887100 H -5.49089900 -1.85904300 -4.04747300 C -3.07712100 2.47300500 -0.38272700 C -5.12732000 2.86932700 -2.25881000 C -3.46699800 3.76124600 -0.75653300 C -3.75548900 1.39515800 -0.96335300 C -4.78819800 1.57140300 -1.88220900 C -4.47649200 3.96091600 -1.69519600 H -2.96876900 4.62239600 -0.32376300 H -4.75441800 4.97068700 -1.98156300 H -5.91698000 3.01757000 -2.99112000 C -1.25114600 3.80111500 1.36326100 C -0.62962500 6.38690600 2.24556400 C -0.42061600 4.63408700 0.60321100 C -1.76478600 4.27822200 2.57245600 C -1.44927700 5.56226900 3.01331300 C -0.11816200 5.92204700 1.03522600 H -0.01118700 4.26811800 -0.33589200 H -2.41139900 3.64915400 3.17738200 H -1.85031800 5.92042500 3.95735300 H 0.52408600 6.55662300 0.43115400 H -0.38805700 7.38832600 2.59050400 C -0.16602100 -3.12997500 -0.79195500 C 1.77142300 -4.71225700 -2.07299900 C -0.07612500 -4.50158700 -0.52071200 C 0.72992300 -2.55380600 -1.70919500 C 1.68711700 -3.34400800 -2.34565100 C 0.88667200 -5.28884200 -1.15981900 H -0.76319600 -4.96555400 0.18137300 H 0.61174000 -1.48673800 -1.93974100 H 2.36892500 -2.89168100 -3.06084400 H 0.93935500 -6.35341800 -0.94801200 H 2.51776300 -5.32508300 -2.57072700 H -0.36282700 0.47590600 2.68976100 H -3.96714000 -3.60811000 0.21630300 H -1.18411300 -0.75817500 4.64751400 H -4.87907300 -4.94816800 2.06814700 O -3.38087800 0.13923300 -0.56367700 C -5.50015900 0.35236900 -2.40798700 C 1.79042500 0.15708500 1.04061000 H 1.53901200 0.98369600 1.68753200 H 0.96553500 -0.43494600 0.65299100 O -0.42288900 0.23921600 -2.12424900 C -0.44585100 0.62831400 -3.44694700 C -1.12316700 2.00658800 -3.60804600 C 0.98023500 0.71432700 -4.03812600 C -1.24115600 -0.40518200 -4.27179000 H -2.15045500 1.96210400 -3.22688100 H -0.57959300 2.75826700 -3.01898100 H -1.15710700 2.34854100 -4.65260000 H 1.48346700 -0.25689000 -3.93920000 H 0.98238000 0.98912100 -5.10265100 H 1.57392300 1.45752000 -3.49333000 H -1.27133800 -0.15894900 -5.34278100 H -0.78874100 -1.39878100 -4.16249300 H -2.27089000 -0.46415400 -3.90460200 H 3.88410500 0.55421400 1.07641500 H 3.48074400 -0.96655800 0.29678000 C 3.08506400 0.79324200 -0.92579000 H 4.10427400 0.99466100 -1.31148000 H 2.59730200 0.13397400 -1.65385500 C 2.20726700 2.02807900 -0.70466800 H 2.07410300 2.54916900 -1.66794400 C 2.83550600 3.05080000 0.27932100 H 2.26184400 3.98430600 0.24398500 H 2.78136100 2.70454100 1.32110900 B 4.33276000 3.32211100 -0.10405000 O 5.40199200 2.67239300 0.47977300 O 4.72556500 4.15866900 -1.12462700 C 6.57026800 2.97414200 -0.28415300 H 7.39516400 3.22203900 0.38913200 H 6.85018200 2.09103700 -0.87087400 C 6.15311000 4.15324300 -1.17896700 H 6.47998700 4.03475900 -2.21554500 H 6.52758100 5.11118700 -0.80060600 H -6.37806800 0.14308200 -1.77914400 H -5.87781000 0.53470600 -3.41926200 Br 2.06783200 -1.28685800 2.95995700 K 2.69275200 -3.55093500 0.78352800 O 4.98299500 -2.73919700 -0.19329100 C 5.11976800 -2.29811700 -1.55461900 C 5.96496400 -2.09650300 0.63620000 C 6.40922200 -1.48309000 -1.61241300 H 5.13491600 -3.17833300 -2.20470800 H 4.24818700 -1.68445100 -1.81434200 C 6.51560600 -0.93670800 -0.18565000 H 5.47669700 -1.77657300 1.56287000 H 6.74853400 -2.82407500 0.88317700 H 6.36171500 -0.69856100 -2.37215200 H 7.26243300 -2.13200200 -1.83764100 H 5.89091600 -0.04601100 -0.06276000 H 7.53946600 -0.68177700 0.10013100 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