%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      -1.213103       0.795914       0.234453
 7       0.119648      -0.492115       1.350432
 7       1.152992      -1.048049       0.654358
 7      -0.740642      -2.181326      -0.958269
 7       0.013383      -1.217746      -1.564775
 7       0.356787       1.619492      -0.758290
 7       1.431286       0.818572      -1.023753
 5       1.312841      -0.721485      -0.850047
 6       0.152296      -1.016764       2.569918
 6       1.212056      -1.934513       2.700036
 6       1.817844      -1.921396       1.445937
 6      -1.711833      -2.481526      -1.808874
 6      -1.622111      -1.724052      -2.996081
 6      -0.491541      -0.937722      -2.795917
 6       0.723216       2.869485      -1.032832
 6       2.056801       2.912151      -1.481071
 6       2.464188       1.580170      -1.454658
 1       2.289923      -1.244007      -1.284694
 35       3.057770       4.419501      -2.002730
 35       4.142304       0.885096      -1.942497
 35      -3.022230      -3.773578      -1.364287
 35      -2.763050      -1.754130      -4.496912
 35       0.274473       0.295775      -4.000314
 35      -1.114301      -0.520742       3.880770
 35       1.703854      -2.940804       4.214619
 35       3.313241      -2.917201       0.882329
 35      -0.479157       4.303092      -0.815839
 6      -8.308977      -0.088518       1.399909
 6      -7.240023      -0.267207       2.274287
 6      -5.738003       0.883559       0.306142
 6      -6.992518       1.290098      -0.183253
 6      -8.168006       0.682791       0.215921
 1      -7.463653      -0.440700       3.325021
 1      -7.030255       2.138446      -0.862176
 1      -9.080949       0.967178      -0.301447
 16      -4.274418       1.891248       0.071055
 8      -4.126145       2.286391      -1.332434
 8      -4.059775       2.885334       1.124793
 7      -3.162522       0.558756       0.384505
 6      -5.317539      -0.513801       0.604646
 6      -5.878188      -1.678771      -0.180468
 6      -6.021909      -1.581572      -1.568659
 6      -6.164009      -2.884471       0.467502
 6      -6.459595      -2.683405      -2.304274
 1      -5.793350      -0.646271      -2.072008
 6      -6.593256      -3.989042      -0.270781
 1      -6.055083      -2.956969       1.545845
 6      -6.744811      -3.888561      -1.657456
 1      -6.571658      -2.601694      -3.381705
 1      -6.816550      -4.923091       0.237599
 1      -7.085525      -4.746722      -2.230399
 6      -3.811017      -0.525942       0.613771
 6      -5.880165      -0.125476       1.945766
 1      -5.159489       0.089420       2.731568
 6      -9.696615      -0.518948       1.812750
 1      -9.742609      -0.760046       2.879497
 1      -10.44508       0.251600       1.595805
 1      -9.988690      -1.420845       1.258162
 1      -3.263088      -1.444945       0.807586

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



