%nproc=24
%Mem=24000MB
%Chk=Clh_c5
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.18245900   -2.92641500    0.62391700
 N                 -4.09578400   -2.43660700    2.66575500
 N                 -4.63570100   -4.92652400    1.21212800
 N                 -6.31347500   -2.56217500    0.50446600
 N                 -5.19342900   -2.83997600    3.38040900
 C                 -3.23298400   -1.89788100    3.53496100
 N                 -5.59621700   -5.02975800    2.17576400
 C                 -4.23577100   -6.16285500    0.91120600
 N                 -7.01315600   -3.01774700    1.58474400
 C                 -7.20497000   -2.14831200   -0.39991800
 B                 -6.27456600   -3.74947900    2.73316100
 C                 -5.02306400   -2.54158200    4.69736800
 C                 -3.78445600   -1.92880200    4.83174700
 C                 -1.89464100   -1.39949300    3.08733500
 C                 -5.80691400   -6.33815600    2.48359800
 C                 -4.95098000   -7.09542000    1.69292300
 C                 -3.17315000   -6.37298100   -0.12229700
 C                 -8.35025100   -2.89210100    1.36492200
 C                 -8.51197400   -2.33063800    0.10396700
 H                 -7.07161700   -4.05822600    3.57123900
 C                 -6.03172500   -2.86455600    5.75576700
 C                 -6.80336600   -6.79222000    3.50467500
 C                 -9.39242800   -3.31494400    2.35316000
 H                 -1.70095800   -1.71052000    2.05666900
 H                 -1.81319700   -0.30776300    3.13818000
 H                 -1.09680700   -1.81311600    3.71386400
 H                 -5.70539400   -2.45026000    6.71477800
 H                 -7.01761400   -2.44699300    5.52201800
 H                 -6.15985800   -3.94635100    5.88111500
 H                 -9.26590900   -2.81433000    3.32006300
 H                -10.38749800   -3.06759800    1.97044900
 H                 -7.82338300   -6.48233300    3.24740700
 H                 -9.36136600   -4.39463500    2.54188000
 H                 -6.58346100   -6.38699700    4.49958500
 H                 -6.79029200   -7.88435400    3.57400500
 C                 -6.75841900   -1.58218000   -1.71116900
 H                 -7.09318600   -0.54472300   -1.83846200
 H                 -5.66691400   -1.60680100   -1.77156900
 H                 -7.16337800   -2.15970000   -2.55166800
 H                 -3.53450300   -6.98874400   -0.95564600
 H                 -2.85990300   -5.40209800   -0.52204600
 H                 -2.29324600   -6.87707800    0.29846300
 H                 -4.86220600   -8.17370500    1.68687300
 H                 -9.44842200   -2.09647800   -0.38485700
 H                 -3.33801000   -1.56622100    5.74793700
 C                  1.23661900   -3.01487300    1.96505100
 C                  1.64009300   -1.68160200    2.06436600
 C                  1.32286600   -0.77862600    1.04889400
 C                  0.61424300   -1.20197300   -0.08174600
 C                  0.22332000   -2.54498700   -0.18102500
 C                  0.52344800   -3.44307600    0.84281500
 H                  2.19168600   -1.34019200    2.93594500
 H                  1.61458000    0.26347400    1.14121200
 H                 -0.34358300   -2.88700000   -1.03983400
 H                  0.19299900   -4.47477900    0.76320200
 C                  0.29787300   -0.21429500   -1.18100400
 H                  0.76861400    0.74546300   -0.95770300
 H                 -1.78734400   -0.76174300   -0.98447900
 C                  0.65371200   -0.64416700   -2.63482400
 H                  1.33183700    0.09832000   -3.06549800
 H                  1.16760000   -1.60704600   -2.63919700
 C                 -0.67123200   -0.69098000   -3.41973100
 H                 -1.13767500   -1.67699600   -3.34320000
 H                 -0.54641700   -0.44577500   -4.47766600
 C                 -1.54816000    0.33670600   -2.71247300
 H                 -2.62107600    0.19540700   -2.84623500
 H                 -1.25948100    1.36225900   -2.95268500
 N                 -1.21860100    0.09320100   -1.26375000
 S                 -1.68783400    1.51158500   -0.15316600
 O                 -1.24810500    2.68322600   -0.90906500
 O                 -1.08978500    1.15468100    1.12672200
 C                 -3.44371600    1.41356400   -0.08926900
 C                 -4.20241100    2.29578700   -0.86792200
 C                 -4.03293600    0.50660300    0.79888500
 C                 -5.58603600    2.26808900   -0.72799800
 H                 -3.71966100    2.99299800   -1.54392800
 C                 -5.41641200    0.50285900    0.92003400
 H                 -3.44011800   -0.18831800    1.37668500
 C                 -6.21028500    1.38695500    0.17164400
 H                 -6.19280700    2.94956300   -1.31777000
 H                 -5.87626000   -0.21604800    1.58867000
 H                  1.47078700   -3.71623100    2.76122400
 C                 -7.70574000    1.39040600    0.34769400
 H                 -8.21300900    1.87326900   -0.49372000
 H                 -8.09019300    0.37038300    0.45153500
 H                 -7.98208700    1.93662600    1.25968200
 Cl                -3.02391100   -2.36151100   -1.29398900

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 Cl S O 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        


