%nproc=8
%Mem=8000MB
%Chk=BDh_2
#p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 O                 -1.36928000    0.87803400    1.12044400
 C                 -0.49271900    0.25605100    0.39883300
 O                 -0.72254400   -0.25024900   -0.73164900
 O                 -5.00093700    1.69322100   -0.42801100
 C                 -5.11115700    1.64395300   -1.70364200
 O                 -4.21352100    1.30707300   -2.53588800
 O                 -3.80269000   -0.88111100    0.57711900
 C                 -3.73128200   -1.62642200   -0.45113000
 O                 -3.29872500   -1.29514300   -1.60452700
 C                 -4.17500900   -3.08052500   -0.28971700
 H                 -4.81675000   -3.20119400    0.59318200
 H                 -4.69895900   -3.42152000   -1.19423800
 H                 -3.27423600   -3.70439800   -0.16331500
 C                  0.91537800    0.17860200    0.97028100
 H                  1.51305200   -0.57631900    0.44269800
 H                  1.39457200    1.16408200    0.83676800
 H                  0.88473500   -0.04029800    2.04795800
 C                 -6.48251100    2.03010800   -2.26078700
 H                 -6.86609000    2.92062900   -1.74096700
 H                 -6.43523500    2.21045100   -3.34297300
 H                 -7.18167700    1.20011800   -2.06398500
 Cu                -2.37749400    0.45003800   -1.91330700
 C                 -1.24261200    3.24784600   -1.72187600
 C                  0.04235000    1.87781200   -2.90307200
 C                 -2.31229400    3.83857100   -1.01983500
 C                  0.03412600    3.90470400   -1.81774000
 C                  0.53016900    0.78104900   -3.63877200
 C                  0.87506600    3.00714900   -2.60051100
 C                 -2.09211300    5.08015800   -0.40102100
 H                 -3.28050800    3.34794800   -0.95763600
 C                  0.23141500    5.14189900   -1.20179300
 C                  1.86009400    0.82739700   -4.08406500
 H                 -0.11444300   -0.07468800   -3.84898600
 C                  2.19521700    3.03965200   -3.05604900
 C                 -0.84166100    5.72523100   -0.48919500
 H                 -2.90647800    5.55220800    0.15086500
 H                  1.19444100    5.65295100   -1.26324000
 C                  2.68045300    1.94118300   -3.80092300
 H                  2.26598000   -0.00702800   -4.65850800
 H                  2.84361600    3.89252200   -2.84475200
 H                 -0.69854500    6.69223000   -0.00317400
 H                  3.70997300    1.95430700   -4.16335800
 N                 -1.23040400    2.03090000   -2.38257200
 Cu                -3.36151400    1.12790800    0.62154500
 O                 -3.45661100    2.83158100    1.96186800
 C                 -2.53678100    3.42182800    2.55797200
 C                 -2.76508500    4.70604000    3.31942000
 H                 -3.79238400    5.06039200    3.17069700
 H                 -2.58571900    4.52983100    4.39253000
 H                 -2.04513300    5.46908300    2.98606500
 O                 -1.28170700    2.99772300    2.60948000
 H                 -1.19536400    2.13504300    2.07226700

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        
****
O C H N 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        

