%nproc=12
%Mem=12000MB
%Chk=Bh_cat_Nadd_S_HF_ts
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.78625500   -1.98645400    1.29073700
 N                 -4.75444400   -2.15297800    3.60661300
 N                 -4.37274200   -3.95448200    1.28594600
 N                 -6.81737200   -2.51108100    1.30129300
 N                 -5.36768900   -3.28374100    4.07164600
 C                 -3.97427400   -1.70034200    4.59459400
 N                 -5.11519500   -4.78408000    2.07123200
 C                 -3.56138200   -4.70878200    0.53215200
 N                 -7.18467300   -3.37612500    2.29496600
 C                 -7.93992200   -2.05866500    0.72013300
 B                 -6.12940600   -4.18721600    3.08728700
 C                 -4.97559700   -3.54533400    5.34744100
 C                 -4.08898700   -2.54439700    5.71911600
 C                 -3.10498800   -0.49434300    4.41865600
 C                 -4.77193400   -6.07077100    1.82321700
 C                 -3.78081900   -6.06024000    0.84484200
 C                 -2.61971500   -4.09726200   -0.45790500
 C                 -8.53658400   -3.46161100    2.35460000
 C                 -9.04993300   -2.63312000    1.36371200
 H                 -6.66799100   -5.07603300    3.67809000
 C                 -5.46426200   -4.72382200    6.13102000
 C                 -5.39468800   -7.23515700    2.52721400
 C                 -9.26354500   -4.32946300    3.33318700
 H                 -3.03291500    0.07409500    5.35295200
 H                 -2.08576500   -0.79161600    4.13763200
 H                 -3.48777900    0.16823200    3.63914500
 H                 -5.07319000   -4.67864700    7.15185400
 H                 -6.55846900   -4.75093200    6.18699000
 H                 -5.13836400   -5.67223100    5.68722700
 H                 -8.98738400   -4.09398800    4.36693000
 H                -10.34184900   -4.17896100    3.22662300
 H                 -6.48004800   -7.26509500    2.37949700
 H                 -9.05042200   -5.39255300    3.17120000
 H                 -5.21261100   -7.20240500    3.60758100
 H                 -4.97234900   -8.16729700    2.14086300
 C                 -7.95392300   -1.12154600   -0.44723900
 H                 -8.96173900   -1.08068200   -0.87251900
 H                 -7.65226000   -0.10687600   -0.17305500
 H                 -7.26884900   -1.45910900   -1.23117200
 H                 -3.16689500   -3.61325400   -1.27693900
 H                 -1.99917400   -3.33475000    0.02063300
 H                 -1.96915700   -4.86144400   -0.89286300
 H                 -3.28376000   -6.92015800    0.41791000
 H                -10.09269800   -2.47505700    1.12520500
 H                 -3.59772800   -2.43584600    6.67664900
 C                  2.31131300   -1.18522100    0.68184600
 C                  1.78677200   -0.64872500    1.86522300
 C                  0.52553500   -0.07013100    1.86801200
 C                 -0.25224800   -0.00078500    0.68131200
 C                  0.29792600   -0.55326100   -0.50492200
 C                  1.55972900   -1.13278000   -0.50016200
 H                  3.29655500   -1.64277000    0.68049000
 H                  2.36707300   -0.68562300    2.78295000
 H                  0.11580400    0.34210500    2.78668900
 H                 -0.27756400   -0.52714200   -1.42503800
 H                  1.96546400   -1.54906500   -1.41822400
 C                 -1.57917800    0.56755100    0.73181700
 H                 -1.82777400    1.11282900    1.64349500
 H                 -2.31709200   -0.61340300    1.15300800
 C                 -2.32725900    1.00726900   -0.50530400
 H                 -2.97774200    1.84154300   -0.22897600
 H                 -1.59735700    1.39364900   -1.22928700
 C                 -3.17902200   -0.08250600   -1.22156100
 H                 -2.79117100   -1.07925600   -0.99099400
 H                 -3.08947300    0.04660600   -2.30802000
 C                 -4.68882400   -0.02544200   -0.90380400
 H                 -5.17364400   -0.82265400   -1.48195500
 H                 -5.08062900    0.92860900   -1.27804600
 N                 -5.12379700   -0.20361600    0.48404300
 F                 -2.87363600   -1.53289300    1.35337600
 S                 -5.37168100    1.16529300    1.36369400
 O                 -6.07463900    2.15614500    0.51323700
 O                 -4.16996900    1.67004500    2.07884300
 C                 -6.50823700    0.59162100    2.63093900
 H                 -7.44652400    0.28819800    2.16635400
 H                 -6.06186000   -0.24856600    3.16681500
 H                 -6.66836600    1.43666200    3.30541000

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 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        


