%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      -0.064480      -0.303118       0.210924
 7       1.452563       0.154373      -1.206371
 7       2.503841       0.917029      -0.783479
 7       0.420198       1.416708       1.271044
 7       1.727209       1.750672       1.474488
 7       2.081346      -0.911571       2.261869
 7       2.932154      -0.465161       1.295006
 5       2.848910       0.987970       0.734712
 6       1.445535       0.205729      -2.536377
 6       2.493959       1.013332      -3.014357
 6       3.136550       1.448288      -1.856200
 6      -0.317863       2.252143       1.998589
 6       0.500790       3.152531       2.705507
 6       1.795509       2.789256       2.340554
 6       2.449542      -2.156983       2.530067
 6       3.554353      -2.558335       1.749707
 6       3.824480      -1.435183       0.973154
 1       3.887297       1.552109       0.867388
 7      -3.357161      -1.378392      -0.071225
 16      -4.939079      -0.877225       0.300352
 8      -5.588679      -0.728362      -1.007780
 8      -4.940320       0.272512       1.229169
 6      -5.651721      -2.290327       1.135111
 6      -6.063343      -2.181340       2.462094
 6      -5.771059      -3.496571       0.433588
 6      -6.601770      -3.302628       3.096889
 1      -5.963993      -1.237934       2.988199
 6      -6.299700      -4.605074       1.086959
 1      -5.457803      -3.564648      -0.603615
 6      -6.723264      -4.526705       2.426119
 1      -6.928875      -3.222307       4.130074
 1      -6.393591      -5.546396       0.551179
 6      -7.296214      -5.742380       3.110665
 1      -6.565698      -6.560765       3.131913
 1      -7.591334      -5.523623       4.141447
 1      -8.178260      -6.113689       2.574436
 6       0.690626      -3.428195      -0.061394
 6      -0.658541      -3.205506       0.341782
 6      -1.479812      -4.331972       0.645831
 6      -0.963480      -5.613894       0.562631
 6       0.370746      -5.803384       0.165627
 6       1.195281      -4.714694      -0.152485
 1       1.307405      -2.565985      -0.295318
 1      -2.513684      -4.177637       0.940100
 1      -1.584633      -6.471997       0.799491
 1       0.768739      -6.812206       0.099787
 1       2.221637      -4.881252      -0.460996
 6      -1.126236      -1.872579       0.441583
 6      -2.479728      -1.570094       0.867680
 35       4.468076      -4.206460       1.760710
 35       5.169014      -1.206266      -0.327839
 35      -2.199900       2.136142       1.977078
 35      -0.029379       4.536828       3.866381
 35       3.411138       3.561806       2.920526
 35       0.151770      -0.729139      -3.542267
 35       2.936929       1.404444      -4.802548
 35       4.633484       2.581440      -1.735067
 35       1.512246      -3.186031       3.813883
 6      -2.646628      -1.507746       2.369788
 1      -3.288090      -0.678890       2.668310
 1      -3.110166      -2.446993       2.696856
 1      -1.675113      -1.410885       2.860968

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




