%nprocshared=20
%mem=60GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C                 -0.71900500   -0.66121800    3.03706700
 N                 -0.36382900   -0.32994400    1.79070000
 N                  0.84572200    0.26595400    1.88058800
 C                  1.24358500    0.31509900    3.17165400
 C                  0.26301300   -0.27239900    3.95755200
 Cu                -1.18416700   -0.62096900   -0.07187700
 O                 -3.26942200   -0.19080200    0.22470600
 C                 -3.39234400   -0.60185000   -0.96638200
 O                 -4.48735800   -0.35198000   -1.71321500
 C                 -5.50131500    0.47461800   -1.15119100
 C                 -6.74819400   -0.35829700   -0.81031000
 Cl                -6.36535600   -1.60538600    0.41388300
 B                  1.57085700    0.79861100    0.61518700
 N                  0.70841300    1.91077000   -0.01709700
 N                 -0.57038900    1.67644100   -0.38447600
 C                 -1.04963800    2.85939700   -0.78412500
 C                 -0.08278900    3.87421600   -0.68380500
 C                  1.02913500    3.21780800   -0.18463700
 C                 -2.46537700    3.00430500   -1.22198300
 F                 -2.85311000    2.02394200   -2.09235600
 C                 -2.02594500   -1.33343200    3.30712100
 F                 -3.07171000   -0.46370200    3.33714000
 N                  0.71826600   -1.17347500   -0.73499300
 C                  1.23521300   -2.15827900   -1.47972000
 C                  2.62070100   -2.00351300   -1.62356700
 C                  2.90715600   -0.85811300   -0.89669700
 N                  1.75450300   -0.38356600   -0.37271700
 C                  0.38254700   -3.25929700   -2.02352000
 F                 -0.49151400   -3.73863800   -1.10304400
 N                 -2.37976700   -1.28921100   -1.50586700
 Cl                -7.98092800    0.78269800   -0.15327100
 Cl                -7.40173300   -1.15104400   -2.28598500
 F                 -3.35805900    2.95793600   -0.18964100
 F                 -2.66205800    4.19439300   -1.85275200
 F                 -0.34767400   -2.88700000   -3.11170800
 F                  1.16549100   -4.30224900   -2.42397100
 F                 -2.32187400   -2.27506900    2.36961200
 F                 -2.00042500   -1.95702400    4.51834400
 C                 -1.90701100   -0.32604000   -3.85980400
 C                 -0.53370800    0.28746100   -3.74518500
 H                 -0.18909200    4.91750200   -0.93838700
 H                  2.01589200    3.58050900    0.06381400
 H                  0.25572000   -0.41175500    5.02750400
 H                  2.19196500    0.75900800    3.43647400
 H                  3.30209400   -2.64521500   -2.16037700
 H                  3.84436000   -0.35659200   -0.70467400
 H                  2.64420900    1.23738300    0.91595400
 H                 -5.14991300    0.97128000   -0.24594100
 H                 -5.77508300    1.21275900   -1.90754800
 H                 -2.20403900   -1.02184300   -2.51860900
 H                 -2.73997200    0.37679600   -3.88791600
 H                 -2.01676400   -1.15920400   -4.55440500
 C                 -0.28005900    1.31403900   -4.86702800
 H                 -0.42887400    0.78821400   -2.77730200
 H                  0.22853000   -0.49588900   -3.78093400
 H                  0.72683600    1.73927800   -4.77997900
 H                 -0.36924100    0.85348300   -5.85831900
 H                 -1.00239400    2.13763700   -4.81349200

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ
































































