%mem=110GB
%chk=TS3_4triplet_CRESTibutater2lliu_eta3.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 N     3.773771   -33.232345     7.859790
 N     3.598645   -32.689880     6.634098
 C     2.310591   -32.334776     6.562478
 C     1.632864   -32.641211     7.749818
 C     2.610019   -33.216643     8.548108
Cu     5.241574   -32.631037     5.361397
 N     6.009968   -32.457339     3.684538
 C     7.128124   -33.134552     3.283580
 O     7.349642   -33.002924     1.932748
 C     8.431626   -33.738848     1.389097
 C     9.550919   -32.792741     0.923101
Cl    10.174298   -31.825582     2.293111
 C     1.784251   -31.648354     5.349498
 F     2.046740   -30.306007     5.351947
 B     5.132230   -33.857272     8.279377
 N     5.436336   -35.047523     7.347919
 N     5.432023   -34.891388     6.005731
 C     5.659802   -36.106117     5.501251
 C     5.822843   -37.067211     6.516000
 C     5.670962   -36.341467     7.683400
 C     5.698146   -36.354014     4.031091
 F     4.977514   -37.472465     3.707950
 N     6.239650   -32.779473     8.145878
 C     7.147248   -32.394959     9.071383
 C     7.961089   -31.421574     8.511278
 C     7.462771   -31.277126     7.210158
 N     6.428010   -32.097988     6.994930
 C     7.919743   -30.336135     6.148835
 F     8.434443   -30.958006     5.053595
 O     7.826280   -33.816094     4.017287
 F     5.181690   -35.327056     3.307245
 F     6.957764   -36.579596     3.554297
 F     6.896422   -29.550055     5.691041
 F     8.882491   -29.501942     6.622917
 F     2.329873   -32.138761     4.199435
 F     0.435805   -31.780761     5.253243
Cl    10.871985   -33.814844     0.244785
Cl     8.948145   -31.683363    -0.361198
 C     5.644553   -30.203062     2.360547
 H     4.872143   -29.741595     2.979160
 C     5.132840   -30.492607     0.961648
 H     5.902144   -31.250450     2.989274
 H     6.009241   -38.124708     6.404015
 H     5.702720   -36.646371     8.719404
 H     8.781791   -30.889184     8.966366
 H     7.146310   -32.836201    10.057205
 H     0.592478   -32.471427     7.980746
 H     2.559657   -33.619353     9.549046
 H     5.073575   -34.228490     9.417357
 H     8.843912   -34.429889     2.126975
 H     8.065060   -34.287268     0.517864
 H     4.404707   -31.318085     0.997885
 H     4.630351   -29.624291     0.526690
 H     5.944502   -30.797616     0.294700
 H     6.626791   -29.779804     2.391542

7 42 F
42 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_eta3.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

7 42 A
42 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
































































