%nprocshared=32
%mem=120GB
%chk=TS3_4propa22.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C    -0.727895    -0.719536     3.045485
 N    -0.326483    -0.354818     1.822450
 N     0.873324     0.247593     1.975031
 C     1.219929     0.267487     3.281357
 C     0.214013    -0.346300     4.013246
Cu    -1.091945    -0.558943    -0.074770
 O    -3.199077    -0.137584     0.218645
 C    -3.304897    -0.522220    -0.980501
 O    -4.391203    -0.272841    -1.737976
 C    -5.432651     0.510913    -1.167425
 C    -6.665427    -0.363526    -0.884473
Cl    -6.277765    -1.642140     0.305552
 B     1.646199     0.807850     0.750308
 N     0.805956     1.929209     0.104575
 N    -0.454309     1.696337    -0.323638
 C    -0.919886     2.882599    -0.727484
 C     0.036811     3.899322    -0.567776
 C     1.127970     3.239461    -0.029299
 C    -2.321120     3.034149    -1.207586
 F    -2.687747     2.059171    -2.091325
 C    -2.038043    -1.408418     3.250088
 F    -3.087896    -0.544584     3.302131
 N     0.837637    -1.102988    -0.707717
 C     1.378986    -2.066917    -1.462371
 C     2.773667    -1.940677    -1.516132
 C     3.039524    -0.832143    -0.727331
 N     1.867328    -0.352003    -0.254442
 C     0.538681    -3.124961    -2.099708
 F    -0.369676    -3.653783    -1.241530
 N    -2.279598    -1.196648    -1.512750
Cl    -7.943117     0.721010    -0.220136
Cl    -7.261771    -1.122001    -2.402627
 F    -3.243413     2.987964    -0.200825
 F    -2.495006     4.228392    -1.837584
 F    -0.153091    -2.676825    -3.185254
 F     1.326282    -4.147917    -2.539795
 F    -2.308421    -2.301662     2.260075
 F    -2.037802    -2.093206     4.428661
 C    -2.005309    -0.421876    -3.980494
 C    -2.703228    -1.463407    -4.819754
 H    -0.062520     4.945981    -0.811104
 H     2.101415     3.601693     0.267646
 H     0.166543    -0.512550     5.078379
 H     2.154117     0.710422     3.593986
 H     3.472189    -2.575379    -2.038969
 H     3.973166    -0.357889    -0.462620
 H     2.705832     1.241575     1.102614
 H    -5.110751     0.980793    -0.236972
 H    -5.709216     1.271019    -1.900827
 H    -0.923161    -0.354937    -4.118497
 H    -2.099897    -0.832319    -2.777747
 H    -2.478959     0.560878    -3.965429
 H    -2.654598    -1.197436    -5.880848
 H    -2.237515    -2.447031    -4.701029
 C    -4.103496    -1.573386    -4.459678
 H    -4.579578    -2.330800    -5.080638
 H    -4.187602    -1.857686    -3.411814
 H    -4.594956    -0.614270    -4.616154

30 51 F
51 39 F

-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

--link1--
%nprocshared=32
%mem=120GB
%chk=TS3_4propa22.chk
#p opt=(modredun,ts,calcfc,noeigentest) freq geom=checkpoint guess=read b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3

30 51 A
51 39 A

-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
































































