%nproc=8 %Mem=12000MB %Chk=Brl_3 #p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Cu -4.91053100 -2.57905100 2.08569200 N -5.16987700 -3.69855800 3.98869300 N -4.67814600 -4.50468600 1.16053600 N -6.98916000 -2.63980400 1.84674400 N -6.02219400 -4.76082400 3.86849600 C -4.72824000 -3.71513600 5.24147700 N -5.68498700 -5.38561300 1.43979800 C -3.90777600 -5.08527600 0.24684500 N -7.58595000 -3.84054800 2.10895200 C -7.96418100 -1.78634300 1.54346000 B -6.74019100 -5.06693700 2.52677600 C -6.09931700 -5.42301300 5.04841100 C -5.27950200 -4.78332200 5.97030200 C -5.53343300 -6.50355100 0.68939100 C -4.39872700 -6.35745700 -0.09886200 C -8.92761300 -3.72153900 1.96877600 C -9.22104300 -2.41286500 1.60345300 H -7.45072400 -6.00122500 2.66877400 C -4.96226700 3.59296000 9.28264300 C -5.29510300 4.28987700 8.11890700 C -5.55584100 3.59445900 6.93583400 C -5.48855100 2.19544100 6.89440900 C -5.15267000 1.50735900 8.06982000 C -4.89115000 2.19749400 9.25436000 H -4.76323200 4.13227600 10.20507900 H -5.35656400 5.37525600 8.13226300 H -5.81769900 4.14263500 6.03306500 H -5.09890700 0.42044000 8.05281700 H -4.63824000 1.64606500 10.15652600 C -5.71857500 1.43759200 5.60610600 H -6.37361900 2.01181400 4.93859300 H -6.23569300 0.49236300 5.81882800 C -4.40055200 1.12089200 4.87521500 H -3.89202300 2.05805400 4.61161000 H -3.73427400 0.58747400 5.56559400 C -4.63523400 0.27238300 3.62237300 H -5.23190500 0.82255400 2.89137300 H -5.20546200 -0.62648000 3.89106600 C -3.31299500 -0.16937200 2.99989900 H -2.75395000 -0.78354900 3.70667200 H -2.68106100 0.67463600 2.70424800 N -3.54554900 -1.07578900 1.84366000 F -2.28427000 -1.76930600 1.66555600 S -3.68757700 -0.16678200 0.24005100 O -4.48333900 1.01794700 0.56576300 O -4.13960900 -1.18401000 -0.70219600 C -2.02194700 0.32185400 -0.13352900 C -1.19010600 -0.56395800 -0.82610800 C -1.57699900 1.58180700 0.27375200 C 0.11313100 -0.17273500 -1.10543500 H -1.56913300 -1.52845100 -1.14261100 C -0.26442800 1.95083400 -0.01555500 H -2.24821100 2.26261000 0.78589500 C 0.59790800 1.08378500 -0.70142200 H 0.76955200 -0.85060300 -1.64473400 H 0.09222500 2.92978600 0.29236900 Br -3.51520700 -2.43303000 5.88519900 Br -4.98339400 -5.23889700 7.76292900 Br -7.15371300 -6.94487300 5.32856400 Br -3.69006600 -7.58027700 -1.32826900 Br -2.35502800 -4.26290400 -0.40619600 Br -6.69649000 -7.96947600 0.75283700 Br -7.59371500 -0.00696800 1.09893900 Br -10.90356000 -1.66018600 1.27185100 Br -10.13399400 -5.12679900 2.24326400 C 2.01425900 1.48625000 -1.02373300 H 2.71972600 0.68867100 -0.76360700 H 2.12866300 1.67899800 -2.09837900 H 2.31042600 2.39338600 -0.48821800 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 **** N C H B F S O Br 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