%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      -0.677008       0.422650      -0.144216
 7       0.541389      -0.989278      -1.373600
 7       1.834356      -1.137861      -0.959069
 7       1.084730       1.753779      -0.210442
 7       2.289115       1.157790       0.021584
 7       0.177572      -0.561332       1.550423
 7       1.531288      -0.746300       1.526296
 5       2.371288      -0.365623       0.276651
 6       0.385179      -1.786001      -2.425654
 6       1.576042      -2.475410      -2.726366
 6       2.472276      -2.027321      -1.760648
 6       1.328854       3.041145      -0.429378
 6       2.707937       3.317800      -0.343014
 6       3.279095       2.082123      -0.053348
 6      -0.251572      -1.040633       2.714163
 6       0.813816      -1.544928       3.483324
 6       1.931359      -1.333834       2.681321
 1       3.499330      -0.668189       0.463156
 7      -2.442232       1.213053      -0.783976
 16      -3.266954       2.498981       0.238477
 8      -3.482332       3.653187      -0.654872
 8      -2.447716       2.615282       1.451890
 6      -4.845393       1.784626       0.641923
 6      -5.890230       1.868710      -0.283373
 6      -4.978667       1.059242       1.828778
 6      -7.076930       1.189150      -0.016715
 1      -5.776236       2.452355      -1.190055
 6      -6.175443       0.396027       2.080142
 1      -4.161702       1.032359       2.540686
 6      -7.233649       0.434941       1.156116
 1      -7.893403       1.243565      -0.731640
 1      -6.293488      -0.161092       3.005890
 6      -8.499076      -0.342746       1.410709
 1      -8.743122      -0.371396       2.478112
 1      -9.349892       0.082943       0.869187
 1      -8.380305      -1.381872       1.074579
 6      -2.722244       1.403429      -2.244865
 6      -3.372546       0.445674      -1.671543
 35       0.747818      -2.328580       5.195581
 35       3.720938      -1.767757       3.081206
 35      -0.076927       4.240908      -0.799903
 35       3.581221       4.973306      -0.566500
 35       5.105178       1.692620       0.207813
 35      -1.273015      -1.918183      -3.317505
 35       1.885917      -3.715976      -4.111215
 35       4.277546      -2.530117      -1.553207
 35      -2.080933      -1.026720       3.174706
 6      -4.122396      -0.767077      -1.510387
 6      -3.947998      -1.519877      -0.338208
 6      -4.984930      -1.220470      -2.523944
 6      -4.629058      -2.724831      -0.182680
 1      -3.273350      -1.157198       0.429882
 6      -5.664629      -2.424955      -2.356014
 1      -5.120755      -0.628308      -3.424334
 6      -5.489271      -3.177716      -1.188207
 1      -4.489428      -3.309185       0.722492
 1      -6.335119      -2.777148      -3.134698
 1      -6.023967      -4.115029      -1.062979
 6      -2.116545       2.198337      -3.315147
 1      -2.304184       3.265106      -3.159413
 1      -1.030724       2.036248      -3.312227
 1      -2.522503       1.894127      -4.284249

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




