%nprocshared=20
%mem=120GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C                 -0.74218500   -0.76266200    3.10527900
 N                 -0.32367200   -0.43494300    1.87815300
 N                  0.90007900    0.12030500    2.02401800
 C                  1.24419700    0.14685000    3.33114800
 C                  0.21226700   -0.41303300    4.06981600
 Cu                -1.08889200   -0.61904100   -0.02554500
 O                 -3.17657400   -0.13442800    0.24320300
 C                 -3.28348000   -0.49377700   -0.96575400
 O                 -4.36964400   -0.20703900   -1.71532400
 C                 -5.39056400    0.58920700   -1.12574500
 C                 -6.64035200   -0.26120600   -0.84241400
 Cl                -6.27152100   -1.56962600    0.32021400
 B                  1.69984200    0.62688400    0.79269000
 N                  0.90902700    1.77751600    0.13288400
 N                 -0.38308000    1.61558700   -0.22852700
 C                 -0.80171600    2.82462800   -0.61649300
 C                  0.22058800    3.78403200   -0.51961500
 C                  1.29886800    3.06555500   -0.03233700
 C                 -2.22225900    3.06333400   -0.99601300
 F                 -2.71695900    2.11770400   -1.84904200
 C                 -2.08033700   -1.39374500    3.31437700
 F                 -3.09519700   -0.48788700    3.33607300
 N                  0.81237900   -1.29226800   -0.60096500
 C                  1.30979700   -2.30524100   -1.32012600
 C                  2.70705300   -2.22898900   -1.39518400
 C                  3.02106100   -1.10011400   -0.65395500
 N                  1.87210900   -0.56105300   -0.18790500
 C                  0.42158000   -3.34352000   -1.92397000
 F                 -0.54484800   -3.76207800   -1.06863500
 N                 -2.27116900   -1.16771400   -1.51849700
 Cl                -7.88344500    0.84290800   -0.14371800
 Cl                -7.27406200   -0.97750300   -2.36584400
 F                 -3.06713700    3.07341700    0.07601100
 F                 -2.36464100    4.26770200   -1.61538200
 F                 -0.20541400   -2.91486200   -3.05573600
 F                  1.15287400   -4.43859800   -2.28001500
 F                 -2.37731400   -2.29883500    2.34265800
 F                 -2.11709800   -2.04977300    4.50861600
 C                 -2.01152100   -0.52317800   -4.03210700
 C                 -1.07905200    0.64485800   -4.25130100
 H                  0.16818600    4.83376600   -0.76435300
 H                  2.30479100    3.37336800    0.21323000
 H                  0.15544200   -0.55987200    5.13733600
 H                  2.19518600    0.55570700    3.63948400
 H                  3.37723700   -2.90793800   -1.89930600
 H                  3.97407300   -0.65145900   -0.41494600
 H                  2.77726000    1.01997000    1.13831400
 H                 -5.05140800    1.04002500   -0.19199900
 H                 -5.65782000    1.36411700   -1.84689800
 H                 -2.12971400   -0.91793100   -2.54990700
 H                 -3.06713400   -0.33975700   -4.25080900
 H                 -1.65869300   -1.48902200   -4.40204200
 C                 -0.94917500    0.89681300   -5.77062800
 H                 -1.52770400    1.53727000   -3.80322500
 C                  0.29785100    0.42146000   -3.61514900
 H                 -0.31589100    1.77250000   -5.96002200
 H                 -0.49252000    0.03385600   -6.27175400
 H                 -1.92632000    1.07793300   -6.23370800
 H                  0.96109300    1.27402400   -3.80761000
 H                  0.21120300    0.29951100   -2.53244900
 H                  0.77703100   -0.47876400   -4.01941700

-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



