%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      -1.288198       1.406163      -0.725705
 7      -0.626949      -0.242994       1.344458
 7       0.212627      -1.134157       0.746209
 7      -0.723433      -1.534211      -1.823641
 7       0.469281      -0.881663      -1.746321
 7       0.623741       1.817156      -0.539362
 7       1.510703       0.833011      -0.189719
 5       1.175882      -0.676832      -0.368399
 6      -1.414517      -0.955192       2.137816
 6      -1.118559      -2.333749       2.070250
 6      -0.065617      -2.393906       1.162043
 6      -1.026162      -1.599635      -3.112905
 6      -0.037081      -0.994015      -3.915554
 6       0.904637      -0.556107      -2.988758
 6       1.253087       2.982664      -0.377883
 6       2.562834       2.785055       0.091876
 6       2.676650       1.401799       0.198771
 1       2.192470      -1.300641      -0.330268
 35       3.868572       4.088292       0.467777
 35       4.180205       0.429533       0.775606
 35      -2.626048      -2.440433      -3.681894
 35       0.012299      -0.813600      -5.791640
 35       2.536430       0.331788      -3.312016
 35      -2.720160      -0.104644       3.213190
 35      -1.942682      -3.761697       2.986200
 35       0.854666      -3.912975       0.535924
 35       0.413164       4.625399      -0.761714
 6      -7.981815       0.028206       0.972487
 6      -6.858504       0.492420       1.673950
 6      -5.759007       0.986072      -0.426697
 6      -6.928681       0.632042      -1.139000
 6      -8.008380       0.132263      -0.440845
 1      -6.843821       0.446336       2.758567
 1      -6.937097       0.710837      -2.220399
 1      -8.896713      -0.188978      -0.976754
 16      -4.403020       1.817756      -1.294424
 8      -4.696649       1.714792      -2.734938
 8      -4.190446       3.160984      -0.731888
 7      -3.130038       0.853484      -0.851058
 6      -4.675205      -0.942003      -0.273783
 6      -5.523127      -2.033550      -0.012076
 6      -6.231961      -2.674425      -1.062068
 6      -5.700202      -2.490089       1.319907
 6      -7.052177      -3.760462      -0.788737
 1      -6.122907      -2.300309      -2.074939
 6      -6.516863      -3.582840       1.583485
 1      -5.176070      -1.981049       2.121238
 6      -7.192800      -4.213874       0.531119
 1      -7.585118      -4.256715      -1.593827
 1      -6.635914      -3.940716       2.601565
 1      -7.835956      -5.064212       0.740177
 6      -3.487406      -0.441863      -0.598241
 6      -5.750694       0.976528       0.990177
 1      -4.870249       1.321039       1.521643
 6      -9.138823      -0.599901       1.691812
 1      -9.110051      -0.398346       2.766350
 1      -10.09528      -0.251106       1.287159
 1      -9.107432      -1.689663       1.550416
 1      -2.672501      -1.170005      -0.652492

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



