%nproc=20
%Mem=40000MB
%Chk=Bh_cat_Nadd_S_rets
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.46868800   -2.48811300    1.42769400
 N                 -4.05705300   -2.91589300    3.52933700
 N                 -4.73259900   -4.46181900    1.14425500
 N                 -6.67805600   -2.40942600    1.73637500
 N                 -5.07670300   -3.62380400    4.10823500
 C                 -3.18821000   -2.60837600    4.50145600
 N                 -5.44327700   -5.12823700    2.10131900
 C                 -4.29632400   -5.35701500    0.25371500
 N                 -7.13891800   -3.33659800    2.62454000
 C                 -7.74288700   -1.77670900    1.23227600
 B                 -6.14922500   -4.34656800    3.24558000
 C                 -4.86463400   -3.73386600    5.44653600
 C                 -3.66905100   -3.08903400    5.73512300
 C                 -1.89550400   -1.90424600    4.22194200
 C                 -5.45430000   -6.45536700    1.81327500
 C                 -4.73083000   -6.63916800    0.63998100
 C                 -3.47841300   -4.92322400   -0.92209400
 C                 -8.49528700   -3.28691700    2.69279900
 C                 -8.91662700   -2.29294000    1.81632000
 H                 -6.75033600   -5.11547000    3.93657100
 C                 -5.80627200   -4.43102700    6.37838300
 C                 -6.14999800   -7.47254000    2.66239500
 C                 -9.30966300   -4.18763400    3.56816800
 H                 -1.84866900   -0.92374900    4.71393400
 H                 -1.05194700   -2.49126300    4.60475800
 H                 -1.75692200   -1.76956900    3.14722400
 H                 -5.46788600   -4.29800700    7.41052200
 H                 -6.82387700   -4.03198800    6.29981400
 H                 -5.86158800   -5.50700400    6.17642500
 H                 -8.98628900   -4.14270400    4.61432800
 H                -10.36217300   -3.89198900    3.52517600
 H                 -7.22947500   -7.28966500    2.71482000
 H                 -9.24049700   -5.23529700    3.25139400
 H                 -5.76858300   -7.47269600    3.68993500
 H                 -5.99570200   -8.47091500    2.24251400
 C                 -7.58245400   -0.70022700    0.20330700
 H                 -8.53430600   -0.50364100   -0.30035300
 H                 -7.23374800    0.24078900    0.64279000
 H                 -6.84724100   -0.99305800   -0.55282100
 H                 -3.86893500   -5.34663900   -1.85456100
 H                 -3.49186000   -3.83083700   -1.00984100
 H                 -2.43333900   -5.24425300   -0.82718500
 H                 -4.54861600   -7.57720700    0.13384600
 H                 -9.93699300   -1.99119700    1.62225200
 H                 -3.20308600   -2.99187300    6.70610200
 C                 -6.21895400    0.56859500    9.48065900
 C                 -6.58843900    1.74199300    8.82012500
 C                 -6.71968100    1.75260300    7.42875800
 C                 -6.48499800    0.59542000    6.67552600
 C                 -6.11197800   -0.57709900    7.35102900
 C                 -5.97896900   -0.59248900    8.73946500
 H                 -6.11985900    0.55764800   10.56304900
 H                 -6.77891500    2.64985100    9.38731900
 H                 -7.01088500    2.66960200    6.92066900
 H                 -5.91589600   -1.47983300    6.77757800
 H                 -5.69272900   -1.51228000    9.24415500
 C                 -6.58995800    0.59809100    5.16630700
 H                 -7.19681800    1.44831000    4.82966800
 H                 -7.10811800   -0.31123800    4.83262600
 C                 -5.21010400    0.64220500    4.48130700
 H                 -4.70159600    1.58440800    4.72774000
 H                 -4.59425600   -0.16975200    4.88854100
 C                 -5.33127700    0.45283900    2.96553400
 H                 -5.87848100    1.27775700    2.49628000
 H                 -5.89897300   -0.46226900    2.78058600
 C                 -3.95698000    0.29796100    2.28540700
 H                 -3.27905200   -0.22301600    2.95915000
 H                 -3.50496900    1.25917500    2.02321800
 N                 -4.08624700   -0.58435100    1.12435400
 F                 -2.50480100   -1.41756000    1.03511800
 S                 -3.90610900    0.13650200   -0.45177800
 O                 -4.85595400    1.25518300   -0.37878500
 O                 -4.08291100   -0.94029000   -1.42411900
 C                 -2.23518900    0.79737400   -0.59452100
 H                 -2.02295400    1.44796100    0.25607100
 H                 -1.53344200   -0.03293200   -0.63963200
 H                 -2.22893200    1.37841800   -1.52109100

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        


