%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       -1.192646    0.596636    0.403025
 7           0        0.279118   -0.657776    1.336645
 7           0        1.285648   -1.110932    0.536472
 7           0       -0.586262   -2.270241   -1.124174
 7           0        0.027741   -1.161439   -1.633143
 7           0        0.297731    1.614256   -0.574844
 7           0        1.380932    0.891112   -0.987540
 5           0        1.337874   -0.660108   -0.944006
 6           0        0.478724   -1.182141    2.541679
 6           0        1.622177   -2.003485    2.552882
 6           0        2.100990   -1.924284    1.246564
 6           0       -1.548020   -2.584816   -1.979519
 6           0       -1.592366   -1.693861   -3.072849
 6           0       -0.552268   -0.806770   -2.812195
 6           0        0.600627    2.899691   -0.740709
 6           0        1.899726    3.043494   -1.264750
 6           0        2.355571    1.734716   -1.401628
 1           0        2.310282   -1.098220   -1.471825
35           0        2.810728    4.636021   -1.689629
35           0        4.020777    1.164520   -2.066131
35           0       -2.661652   -4.088018   -1.680731
35           0       -2.774437   -1.699911   -4.542157
35           0        0.028707    0.622013   -3.898867
35           0       -0.679235   -0.785718    3.979713
35           0        2.343766   -2.979142    3.993753
35           0        3.621295   -2.769315    0.525705
35           0       -0.629683    4.255129   -0.295734
 6           0       -8.387093    0.072371    1.259156
 6           0       -7.380304   -0.086368    2.207449
 6           0       -5.703274    0.805611    0.250183
 6           0       -6.902420    1.229026   -0.351463
 6           0       -8.133487    0.726179    0.024481
 1           0       -7.670564   -0.156102    3.254069
 1           0       -6.850153    2.014643   -1.101401
 1           0       -8.996990    1.013211   -0.570418
16           0       -4.178575    1.707395    0.012900
 8           0       -3.939951    1.960337   -1.412170
 8           0       -3.978794    2.795966    0.973663
 7           0       -3.161802    0.375548    0.519932
 6           0       -5.374337   -0.578723    0.688740
 6           0       -5.966869   -1.756559   -0.055170
 6           0       -5.921330   -1.776117   -1.453602
 6           0       -6.484276   -2.855886    0.637545
 6           0       -6.391497   -2.886142   -2.155776
 1           0       -5.521799   -0.921987   -1.992959
 6           0       -6.954163   -3.967187   -0.065755
 1           0       -6.523052   -2.839986    1.722568
 6           0       -6.910353   -3.983272   -1.463131
 1           0       -6.350492   -2.892903   -3.241332
 1           0       -7.358598   -4.816890    0.477474
 1           0       -7.281305   -4.846480   -2.009169
 6           0       -3.858222   -0.671112    0.822068
 6           0       -5.997704   -0.049078    1.950250
 1           0       -5.315221    0.195853    2.760952
 6           0       -9.816610   -0.254363    1.620154
 1           0       -9.951449   -0.331846    2.704088
 1           0      -10.518352    0.492960    1.233415
 1           0      -10.098870   -1.222438    1.184326
 6           0       -3.227505   -1.916653    1.334912
 1           0       -2.141831   -1.880759    1.242996
 1           0       -3.507582   -2.037777    2.389658
 1           0       -3.615322   -2.786249    0.800076

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





