%nproc=12
%Mem=12000MB
%Chk=BD_6p_redeli_ts
#p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt=(TS,noeigentest,calcfc) freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full IOP(1/8=3)

opt freq

1 2
 C                 -3.53473600    1.25753700    0.00640700
 H                 -4.61048800    1.12191000   -0.00579700
 C                 -2.95679400    2.52726600    0.03479400
 H                 -3.58119100    3.41517300    0.04152800
 C                 -1.56559900    2.65704900    0.04860800
 H                 -1.10337300    3.63730200    0.06236200
 C                 -0.78361200    1.50445700    0.03096400
 N                 -1.36646200    0.27795500   -0.00125600
 C                 -2.69820000    0.14368900   -0.01368200
 N                  1.20985300    0.20978700   -0.04307300
 C                  2.53290200    0.00358900   -0.05872000
 C                  3.42657900    1.07025900   -0.00389600
 H                  4.49356700    0.87787400   -0.01804300
 C                  2.91596300    2.36662500    0.06967800
 H                  3.58585100    3.21974300    0.11191000
 C                  1.53388200    2.56875400    0.08746000
 H                  1.12419900    3.57010400    0.14616100
 C                  0.68884400    1.46344000    0.02882400
 Cu                -0.10180600   -1.19965600   -0.13740700
 O                 -1.03723900   -2.76531900   -0.30759900
 O                  0.89323000   -2.64719800   -0.29525600
 H                 -1.16286200   -3.07615100    0.61190500
 H                  2.85835600   -1.02920400   -0.11668600
 H                 -3.07652200   -0.87209300   -0.04439000

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 O C H 0
6-31+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        


