%nprocshared=20
%mem=60GB
%chk=TS3_5singlet_primibuta311.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 N     7.136131    -1.019850    -7.628254
 N     5.806745    -1.070966    -7.847797
 C     5.604274    -2.128393    -8.636719
 C     6.811986    -2.778465    -8.946004
 C     7.766559    -2.031706    -8.274915
Cu     4.605022     0.556282    -6.888057
 N     3.318796     0.960521    -8.395418
 C     2.249794     0.879644    -7.615122
 O     1.020657     1.178874    -8.118743
 C    -0.098203     0.908629    -7.287797
 C    -0.913471    -0.259567    -7.868755
Cl    -1.512151     0.150689    -9.520098
 C     4.228754    -2.479425    -9.088520
 F     4.164706    -3.781840    -9.488437
 B     7.744109     0.079570    -6.723533
 N     7.471346     1.473874    -7.345453
 N     6.211306     1.929089    -7.498758
 C     6.320017     3.140575    -8.050133
 C     7.664647     3.486026    -8.267769
 C     8.365357     2.386478    -7.798805
 C     5.103992     3.935946    -8.375917
 F     5.412293     5.253722    -8.534985
 N     5.750912     0.186841    -5.158512
 C     5.522302     0.077885    -3.846155
 C     6.707969    -0.172731    -3.139643
 C     7.679152    -0.205976    -4.127814
 N     7.082033     0.012052    -5.323183
 C     4.138196     0.222529    -3.308447
 F     4.147238     0.173208    -1.944611
 O     2.441214     0.552650    -6.419653
Cl     0.088338    -1.737690    -7.955421
Cl    -2.322109    -0.529601    -6.781466
 F     4.505971     3.546022    -9.550781
 F     4.141584     3.855309    -7.420274
 F     3.561991     1.405328    -3.660692
 F     3.298737    -0.761162    -3.733566
 F     3.293884    -2.305432    -8.119228
 F     3.808350    -1.736030   -10.163447
 C     4.577756     0.070434   -11.224027
 C     3.690233     1.164415   -11.567551
 C     2.497261     1.191539   -10.679593
 H     8.055045     4.400314    -8.687858
 H     9.426495     2.190064    -7.749102
 H     6.828073    -0.305036    -2.075538
 H     8.745629    -0.366838    -4.068126
 H     6.954780    -3.660874    -9.550905
 H     8.838205    -2.148624    -8.204325
 H     8.927060    -0.089634    -6.620246
 H     0.219234     0.648560    -6.275580
 H    -0.732303     1.797924    -7.269202
 H     1.953280     0.264844   -10.526626
 H     1.886201     2.092372   -10.636052
 H     3.165964     1.413329    -9.389431
 C     3.234493     0.928785   -12.923752
 H     4.239441     2.109222   -11.557270
 H     5.438778     0.078475   -11.890734
 H     4.914494     0.185671   -10.194829
 H     4.046556    -0.874462   -11.328520
 H     2.561746     1.730376   -13.225057
 H     4.091422     0.902419   -13.595241
 H     2.708033    -0.023406   -12.969509

7 F
53 F
41 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=60GB
%chk=TS3_5singlet_primibuta311.chk
#p opt=(ts,calcfc,noeigentest,modredun) geom=checkpoint guess=read freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

7 A
53 A
41 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




