%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      -0.990067       0.216239      -1.154208
 7       1.205978      -0.241703      -1.482299
 7       2.018507       0.013023      -0.420205
 7      -0.357980       2.017959      -0.359641
 7       0.702607       1.974967       0.508226
 7      -0.768242      -0.589234       0.963126
 7       0.429500      -0.320759       1.553959
 5       1.432291       0.642813       0.868953
 6       1.982690      -0.649959      -2.476210
 6       3.335775      -0.686036      -2.079321
 6       3.306295      -0.253294      -0.755345
 6      -0.726799       3.293158      -0.452697
 6       0.081294       4.116683       0.352585
 6       0.976473       3.230634       0.943606
 6      -1.476385      -1.306845       1.825718
 6      -0.743501      -1.540261       3.007610
 6       0.468918      -0.890137       2.784989
 1       2.316048       0.878740       1.619423
 7      -1.860762      -1.332061      -2.078714
 16      -3.231799      -1.187083      -3.011007
 8      -3.592068      -2.487324      -3.622017
 8      -3.040006      -0.015753      -3.883810
 6      -4.496691      -0.763831      -1.817681
 6      -5.429596      -1.717358      -1.415290
 6      -4.470241       0.508021      -1.236877
 6      -6.346722      -1.387524      -0.413121
 1      -5.440168      -2.698910      -1.877481
 6      -5.388285       0.819125      -0.239680
 1      -3.732362       1.235506      -1.558102
 6      -6.337165      -0.123102       0.192605
 1      -7.082046      -2.125053      -0.101353
 1      -5.368042       1.806163       0.216244
 6      -7.303230       0.223345       1.298215
 1      -6.781720       0.291942       2.262139
 1      -7.778204       1.195700       1.121442
 1      -8.091166      -0.530000       1.397357
 6       0.408963      -3.982524       1.025051
 6       0.565866      -3.551891      -0.332104
 6       1.862977      -3.621637      -0.936422
 6       2.949352      -4.054357      -0.199233
 6       2.770172      -4.440393       1.139890
 6       1.504459      -4.418585       1.747576
 1      -0.580309      -3.959403       1.466089
 1       1.970483      -3.325605      -1.972882
 1       3.936435      -4.099178      -0.647486
 1       3.629653      -4.773135       1.715202
 1       1.392455      -4.738862       2.778328
 6      -0.501893      -3.029989      -1.016662
 6      -1.441085      -2.602171      -1.833405
 1      -1.937898      -3.434188      -2.357268
 35      -1.269309      -2.525820       4.525714
 35       1.957530      -0.803246       3.935466
 35      -2.160784       3.828932      -1.555807
 35      -0.022762       5.984053       0.579401
 35       2.357540       3.653114       2.154195
 35       1.243411      -1.134302      -4.142872
 35       4.836070      -1.208628      -3.094028
 35       4.758646      -0.078901       0.431747
 35      -3.215611      -1.882989       1.389454

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



