%mem=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_butaprim23nou.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C     3.756312   -33.200432     7.911031
 N     3.650858   -32.637959     6.685795
 N     2.368627   -32.294988     6.439148
 C     1.667296   -32.654358     7.519979
 C     2.496315   -33.232667     8.490168
 B     4.764763   -32.411119     5.628582
 N     4.966974   -30.906070     5.372627
 N     3.994813   -30.166214     4.794507
 C     4.508099   -28.942147     4.655965
 C     5.822925   -28.871529     5.151924
 C     6.074190   -30.154983     5.601129
Cu     1.958000   -31.338006     4.624385
 N     0.605925   -30.066725     4.713106
 C     0.679362   -28.940813     5.490947
 O     1.562526   -28.703276     6.298524
 C     3.742498   -27.834977     4.013740
 F     2.615375   -28.263778     3.389490
 C     0.192047   -32.448287     7.566442
 F    -0.429770   -32.940033     6.451745
 N     3.151768   -32.747308     3.706114
 C     3.077407   -33.474902     2.585793
 C     4.199423   -34.299697     2.441742
 C     4.963751   -34.015000     3.564780
 N     4.315391   -33.086986     4.303233
 C     1.880549   -33.351931     1.707777
 F     1.647162   -32.063084     1.326663
 F    -0.352547   -33.077800     8.641100
 F    -0.168032   -31.137023     7.650282
 F     3.364210   -26.861973     4.893588
 F     4.504291   -27.199542     3.069371
 F     2.016569   -34.092722     0.579054
 F     0.739260   -33.774702     2.332456
 O    -0.352589   -28.077142     5.216423
 C    -0.406734   -26.877859     5.966599
 C    -1.631778   -26.888911     6.897275
Cl    -1.645191   -25.323624     7.791725
Cl    -3.151437   -27.036290     5.943158
Cl    -1.530826   -28.249244     8.055886
 C    -1.876182   -30.837442     4.598867
 C    -2.603473   -29.696261     3.922107
 C    -4.067528   -30.064344     3.633365
 C    -1.948232   -29.399584     2.557100
 H    -0.645788   -30.437570     4.646054
 H     6.482081   -28.016550     5.163777
 H     6.953213   -30.590286     6.053951
 H     2.211899   -33.619861     9.456278
 H     4.713464   -33.540420     8.278127
 H     4.412927   -34.992251     1.642377
 H     5.918061   -34.403606     3.888453
 H     5.785456   -32.907272     6.012700
 H     0.493317   -26.752171     6.572089
 H    -0.515289   -26.042999     5.269948
 H    -2.522153   -28.809701     4.565006
 H    -2.259609   -31.137738     5.575853
 H    -2.069552   -31.830851     4.184054
 H    -2.453435   -28.558219     2.066236
 H    -0.888714   -29.141708     2.669698
 H    -2.017848   -30.270169     1.892683
 H    -4.592975   -30.348349     4.550810
 H    -4.604209   -29.222810     3.182571
 H    -4.119100   -30.912935     2.938360

13 43 F
43 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=20
%mem=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_butaprim23nou.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

13 43 A
43 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
































































