%mem=23700MB
%nproc=12
#p B3LYP/GENecp empiricaldispersion=GD3 gfinput nosymm opt=(noeigentest,maxstep=2,calcfc,ts) freq=noraman SCRF(SMD,solv=dichloromethane) scf=yqc pop=full

Copper nitrenes - Alkynes    --  PROJECT

0 3
 Cu                 1.25216000   -0.15366500    0.47245800
 N                 -0.66605300    0.44034000    1.61652400
 N                 -1.74762400    0.67725900    0.82431400
 N                  0.80282500    1.61686200   -0.63670300
 N                 -0.48544900    1.77930600   -1.05575500
 N                  0.08680600   -1.19480000   -0.92809200
 N                 -1.12738500   -0.65676700   -1.25558200
 B                 -1.57591400    0.72332700   -0.71049800
 C                 -1.07171500    0.55921800    2.87539900
 C                 -2.44852900    0.86660900    2.93114200
 C                 -2.83365100    0.93844800    1.59620500
 C                  1.48143200    2.69565200   -1.02564400
 C                  0.63821000    3.59245500   -1.71174000
 C                 -0.60485900    2.96369900   -1.69959200
 C                  0.22027300   -2.32459300   -1.62205600
 C                 -0.91981700   -2.55259600   -2.41690900
 C                 -1.74661500   -1.46523500   -2.14858300
 H                 -2.59860000    1.02986400   -1.21816800
 N                  2.28994600   -1.70705400    1.24588900
 S                  3.25543400   -0.69345600    2.11336600
 O                  3.46479300   -1.01133400    3.53432900
 O                  2.63589300    0.67196400    1.80786400
 C                  4.81217200   -0.76596600    1.25210400
 C                  5.97548300   -1.09652600    1.94653900
 C                  4.83569700   -0.49304600   -0.12405000
 C                  7.18469900   -1.13510300    1.25123300
 H                  5.93589100   -1.30846800    3.01084200
 C                  6.04651000   -0.54738700   -0.80030500
 H                  3.92004700   -0.24690500   -0.65255900
 C                  7.24087800   -0.86300800   -0.12313100
 H                  8.09633900   -1.38092100    1.78682400
 H                  6.07515800   -0.33742500   -1.86590400
 C                  8.54574200   -0.90888300   -0.87833600
 H                  8.73506700    0.04303800   -1.39153200
 H                  9.39034900   -1.11389600   -0.21314100
 H                  8.52341400   -1.68796900   -1.65074600
 C                 -1.19950400   -4.64940700    0.62392600
 C                 -1.23042500   -3.46835700    1.39904900
 C                 -2.37801700   -2.64501800    1.36001900
 C                 -3.45807000   -2.99164800    0.55407300
 C                 -3.41683300   -4.16244700   -0.21178600
 C                 -2.28790600   -4.98979300   -0.17162000
 H                 -0.31914900   -5.28263700    0.65517000
 H                 -2.40787100   -1.75056300    1.97030700
 H                 -4.33616100   -2.35385800    0.52423000
 H                 -4.26219700   -4.42881200   -0.83968700
 H                 -2.25908000   -5.89768300   -0.76590900
 C                 -0.12637200   -3.11415100    2.21160200
 C                  0.86183800   -2.76560700    2.84350500
 Br                 1.76053300   -3.39555500   -1.52942100
 Br                 3.32105900    2.90055400   -0.66584400
 Br                 0.12163900    0.35138600    4.31493100
 Br                -3.52396400    1.12366200    4.45812300
 Br                -4.54578300    1.30370100    0.90324700
 Br                -3.45101400   -1.12307200   -2.86488600
 Br                -1.24121400   -3.98194500   -3.59624200
 Br                 1.08456900    5.25199300   -2.47616500
 Br                -2.21694500    3.60219100   -2.42966000
 H                  1.60258800   -2.60930900    3.59831900

Cu
LANL2DZ
****
Br
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
C N H B O S
6-31G(d)
****

Cu
LANL2DZ
Br
LANL2DZ



