%mem=23800MB
%nproc=8
#p B3LYP/GENecp empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) gfinput gfprint pop=full scf=xqc 

Single Point Nitrene-copper project

0 1
 29       0.027562       0.364131       0.885103
 7       1.203648       1.146659      -0.809670
 7       2.211865       1.992975      -0.444083
 7       0.705543       1.857723       2.131386
 7       2.001723       2.283212       2.060220
 7       2.583606      -0.469109       2.068472
 7       3.199915       0.270643       1.103425
 5       2.925587       1.791580       0.924823
 6       0.871108       1.467503      -2.059946
 6       1.644532       2.546155      -2.529235
 6       2.483804       2.846845      -1.457947
 6       0.163867       2.437295       3.201521
 6       1.100822       3.261239       3.852596
 6       2.257224       3.126040       3.088640
 6       3.017871      -1.713286       1.910380
 6       3.927706      -1.820596       0.837588
 6       4.007723      -0.518648       0.352426
 1       3.941025       2.410370       0.928357
 7      -3.107870      -0.808720       1.984709
 16      -3.639238      -0.327718       0.459169
 8      -5.017007      -0.779605       0.244520
 8      -2.563208      -0.781471      -0.504216
 6      -3.570003       1.445989       0.542130
 6      -2.492454       2.115820      -0.039299
 6      -4.548108       2.129994       1.272189
 6      -2.387836       3.496312       0.125217
 1      -1.760413       1.569896      -0.620250
 6      -4.425348       3.507722       1.421520
 1      -5.385977       1.598037       1.711582
 6      -3.343205       4.210140       0.860876
 1      -1.550587       4.021427      -0.327138
 1      -5.179995       4.051098       1.984132
 6      -3.209718       5.695908       1.074329
 1      -2.867795       5.906747       2.096492
 1      -2.487115       6.139393       0.382304
 1      -4.171712       6.204860       0.945502
 6       0.691449      -2.430411      -0.611083
 6      -0.467836      -2.507774       0.196726
 6      -1.064422      -3.772546       0.422983
 6      -0.508126      -4.918528      -0.129797
 6       0.641330      -4.820980      -0.926979
 6       1.239453      -3.578779      -1.169210
 1       1.146826      -1.460630      -0.780856
 1      -1.960951      -3.837671       1.033327
 1      -0.964500      -5.887232       0.050533
 1       1.071553      -5.719201      -1.361500
 1       2.129146      -3.512093      -1.786907
 6      -1.003086      -1.306977       0.782234
 6      -1.892915      -1.279001       1.905972
 35       4.836494      -3.347714       0.211480
 35       5.015714       0.133935      -1.100516
 35      -1.627174       2.116788       3.683160
 35       0.847615       4.313171       5.393883
 35       3.924918       3.949838       3.378621
 35      -0.455771       0.510120      -2.996624
 35       1.576096       3.378860      -4.217647
 35       3.795150       4.193410      -1.364767
 35       2.407186      -3.100341       3.043823
 1      -1.437089      -1.610721       2.843088

Cu
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      
****
Br
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-C -N -H -B -O -S 
6-311++G(d,p)
****

Cu
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 
Br
LANL2DZ



