%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      -1.322973       0.746264      -0.197605
 7      -0.451409      -0.479536       1.388495
 7       0.723459      -1.116871       1.116415
 7      -0.238377      -2.360676      -1.161490
 7       0.640813      -1.345873      -1.391212
 7       0.533114       1.521092      -0.590599
 7       1.627617       0.742262      -0.331356
 5       1.482552      -0.795742      -0.192356
 6      -0.862788      -0.918934       2.573075
 6       0.033146      -1.870247       3.098525
 6       1.028205      -1.963777       2.127948
 6      -0.677223      -2.749302      -2.350404
 6      -0.095129      -2.001704      -3.394030
 6       0.751617      -1.119759      -2.726597
 6       0.972965       2.769134      -0.741227
 6       2.369363       2.833439      -0.571788
 6       2.738316       1.517311      -0.309348
 1       2.564706      -1.291553      -0.166841
 35       3.483496       4.347825      -0.681762
 35       4.471127       0.858643       0.013780
 35      -1.934537      -4.159199      -2.500586
 35      -0.393687      -2.146155      -5.249711
 35       1.904898       0.157881      -3.496928
 35      -2.464467      -0.293710       3.345998
 35      -0.085507      -2.798922       4.733023
 35       2.555450      -3.065571       2.149074
 35      -0.204626       4.183779      -1.141696
 6      -7.719230       0.110916       1.939641
 6      -6.554908       0.652423       2.512309
 6      -5.654745       1.094253       0.325740
 6      -6.797776       0.562017      -0.271723
 6      -7.824251       0.076722       0.541929
 1      -6.461994       0.695711       3.594849
 1      -6.889580       0.543121      -1.352269
 1      -8.719269      -0.333244       0.081605
 16      -4.323766       1.721590      -0.694239
 8      -4.882688       1.986325      -2.035798
 8      -3.654852       2.808574       0.039457
 7      -3.177985       0.482352      -0.784620
 6      -3.845862      -1.486366      -0.625406
 6      -3.940600      -2.314224       0.480218
 6      -5.180416      -2.466239       1.160479
 6      -2.785713      -3.012289       0.937780
 6      -5.255583      -3.295191       2.268534
 1      -6.047662      -1.922617       0.804744
 6      -2.886906      -3.847152       2.039182
 1      -1.843404      -2.871608       0.419746
 6      -4.114601      -3.986679       2.702869
 1      -6.196557      -3.411701       2.797104
 1      -2.012787      -4.384084       2.393159
 1      -4.182318      -4.639097       3.568989
 6      -3.549619      -0.650707      -1.575090
 6      -5.525025       1.145899       1.717443
 1      -4.638445       1.583631       2.162698
 6      -8.826617      -0.409557       2.821040
 1      -8.445489      -1.145855       3.539324
 1      -9.276001       0.404020       3.404569
 1      -9.620394      -0.882370       2.234526
 6      -3.528161      -0.709204      -3.061890
 1      -2.527890      -0.424536      -3.407589
 1      -3.768617      -1.711157      -3.424649
 1      -4.241171       0.014932      -3.468186

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



