%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 3
29           0        1.267040   -0.192153    0.474558
 7           0       -0.651581    0.401133    1.603624
 7           0       -1.731854    0.629614    0.805763
 7           0        0.813736    1.589136   -0.634228
 7           0       -0.472207    1.736691   -1.067900
 7           0        0.122618   -1.236819   -0.929142
 7           0       -1.090941   -0.706690   -1.268293
 5           0       -1.552974    0.671156   -0.729033
 6           0       -1.057475    0.553807    2.859083
 6           0       -2.430533    0.878727    2.907147
 6           0       -2.813749    0.921283    1.569082
 6           0        1.476870    2.686818   -0.993604
 6           0        0.628295    3.581228   -1.673280
 6           0       -0.603031    2.931170   -1.692345
 6           0        0.267476   -2.365985   -1.623482
 6           0       -0.862303   -2.598606   -2.429936
 6           0       -1.698253   -1.517345   -2.167823
 1           0       -2.575440    0.968686   -1.241998
 7           0        2.328583   -1.738927    1.228363
16           0        3.282148   -0.716290    2.105661
 8           0        3.482671   -1.055879    3.522718
 8           0        2.634787    0.638229    1.813834
 6           0        4.832715   -0.763114    1.240650
 6           0        5.993502   -1.134464    1.919481
 6           0        4.852430   -0.435977   -0.123743
 6           0        7.199693   -1.154553    1.219299
 1           0        5.954001   -1.389274    2.973248
 6           0        6.062792   -0.474683   -0.803846
 1           0        3.939394   -0.155576   -0.638333
 6           0        7.254788   -0.827265   -0.143503
 1           0        8.112370   -1.426705    1.742216
 1           0        6.090059   -0.222560   -1.860834
 6           0        8.556200   -0.857412   -0.902773
 1           0        8.732657    0.095641   -1.415920
 1           0        9.405333   -1.054648   -0.241832
 1           0        8.537535   -1.637470   -1.674682
 6           0       -1.267380   -4.613270    0.641239
 6           0       -1.310890   -3.461415    1.454779
 6           0       -2.451004   -2.632154    1.415152
 6           0       -3.514942   -2.945295    0.573824
 6           0       -3.463356   -4.087968   -0.231196
 6           0       -2.340545   -4.920880   -0.191155
 1           0       -0.392268   -5.254427    0.672078
 1           0       -2.491641   -1.756754    2.052791
 1           0       -4.387791   -2.299671    0.546503
 1           0       -4.294999   -4.327961   -0.887367
 1           0       -2.299025   -5.808843   -0.814503
 6           0       -0.216301   -3.137164    2.303451
 6           0        0.740401   -2.841169    2.993963
35           0        1.811449   -3.433272   -1.519332
35           0        3.306506    2.918140   -0.608509
35           0        0.133758    0.374389    4.305198
35           0       -3.503214    1.183104    4.424840
35           0       -4.522716    1.284924    0.867406
35           0       -3.395963   -1.182349   -2.903017
35           0       -1.167405   -4.033097   -3.607228
35           0        1.054825    5.266836   -2.394634
35           0       -2.215630    3.553106   -2.437290
 1           0        1.531705   -2.646074    3.684500

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



