%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       -0.236382   -0.426494    0.111356
 7           0        1.284109    0.141470   -1.257368
 7           0        2.285595    0.929998   -0.765432
 7           0        0.187586    1.310124    1.285536
 7           0        1.495604    1.602872    1.544392
 7           0        2.095477   -1.015983    2.319532
 7           0        2.799352   -0.544518    1.250889
 5           0        2.630877    0.923511    0.750159
 6           0        1.255262    0.326179   -2.576599
 6           0        2.236797    1.252404   -2.975232
 6           0        2.862779    1.612501   -1.783745
 6           0       -0.545686    2.067411    2.098788
 6           0        0.273586    2.864104    2.920050
 6           0        1.567155    2.529355    2.529365
 6           0        2.619439   -2.201113    2.609448
 6           0        3.675915   -2.538677    1.739310
 6           0        3.752684   -1.438864    0.888329
 1           0        3.646390    1.523906    0.905477
 7           0       -2.587183   -2.439592    0.909612
16           0       -3.263887   -1.496748   -0.216285
 8           0       -3.955240   -2.341438   -1.202071
 8           0       -2.273876   -0.507159   -0.759951
 6           0       -4.490135   -0.505948    0.643782
 6           0       -4.914322    0.689060    0.055045
 6           0       -5.013738   -0.928787    1.866085
 6           0       -5.861700    1.470187    0.713893
 1           0       -4.493191    1.015074   -0.890162
 6           0       -5.961747   -0.133999    2.511512
 1           0       -4.675348   -1.857365    2.313220
 6           0       -6.395402    1.076957    1.952726
 1           0       -6.190238    2.402408    0.261508
 1           0       -6.367063   -0.458879    3.466558
 6           0       -7.388139    1.952767    2.676020
 1           0       -6.869950    2.688525    3.306023
 1           0       -8.015194    2.511595    1.973032
 1           0       -8.040199    1.363927    3.329795
 6           0        1.401311   -3.249037   -0.666909
 6           0        0.421335   -3.410499    0.352560
 6           0        0.251329   -4.690221    0.958944
 6           0        1.027804   -5.759398    0.547955
 6           0        1.986466   -5.576959   -0.461936
 6           0        2.173014   -4.326702   -1.068246
 1           0        1.530258   -2.267893   -1.108401
 1           0       -0.498967   -4.811315    1.733149
 1           0        0.899263   -6.735462    1.004988
 1           0        2.594124   -6.419989   -0.778376
 1           0        2.922281   -4.204982   -1.843698
 6           0       -0.356613   -2.320986    0.773551
 6           0       -1.447246   -2.124819    1.587945
35           0        4.745278   -4.087653    1.724250
35           0        4.951433   -1.142946   -0.534484
35           0       -2.426763    2.017063    2.033118
35           0       -0.256933    4.104884    4.233771
35           0        3.184307    3.202440    3.219757
35           0        0.028132   -0.601469   -3.665244
35           0        2.625521    1.855735   -4.716740
35           0        4.277182    2.833563   -1.563090
35           0        1.932636   -3.238638    4.036667
 6           0       -1.438180   -1.646661    3.003576
 1           0       -2.194204   -0.866441    3.136541
 1           0       -1.707321   -2.487822    3.656299
 1           0       -0.453059   -1.272731    3.289339

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



