%nprocshared=8
%mem=8000MB
%chk=CGET_0004_TS_CH_AMLA_NBO.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Opt freq

1 1
 O                 -0.63014400    2.44815900    1.04032300
 C                 -1.75988700    2.30739200    0.50991300
 O                 -2.15394200    1.22567800   -0.03838800
 C                  1.85847200    0.39964700   -0.13183600
 C                  0.87760000    0.31434100    0.87344200
 C                  3.20290100    0.05587000    0.03322100
 C                  1.28212800   -0.14479800    2.12634600
 C                  3.53852700   -0.42033300    1.31017400
 C                  2.60868600   -0.51768500    2.33794000
 H                  0.02218700    1.26093600    0.92499600
 H                  0.56060200   -0.19145500    2.93545300
 H                  4.56700600   -0.71693200    1.49047100
 H                  2.92388000   -0.88341200    3.30963500
 Rh                -0.95674700   -0.47459400   -0.15978800
 C                 -0.56916900   -2.51632700   -0.81145200
 H                  0.29106200   -2.79630500   -1.40417900
 C                 -1.84370600   -2.06913700   -1.32346900
 H                 -2.10019700   -1.94975500   -2.36761900
 C                 -2.68571700   -1.78332800   -0.22199100
 H                 -3.68622800   -1.37631900   -0.27881800
 C                 -0.63608700   -2.48721100    0.59885800
 H                  0.17189400   -2.72558500    1.27667000
 C                 -1.92987400   -1.98206300    0.97888600
 H                 -2.28423500   -1.83159900    1.98918000
 C                 -2.73218400    3.45322900    0.50640800
 H                 -2.29948600    4.32940800    0.98794100
 H                 -2.99991300    3.68985200   -0.52670800
 H                 -3.64539700    3.15328800    1.02683700
 O                  0.14592000    0.68611600   -1.66270600
 O                  2.08501800    1.43010500   -2.20100600
 C                  4.25699800    0.13941400   -1.03348600
 H                  3.92468000   -0.31109100   -1.97235600
 H                  5.15797200   -0.37785600   -0.69918900
 H                  4.51203600    1.18107400   -1.24498800
 N                  1.36439800    0.86970700   -1.41148200

-C -H -O -Si -N -F
6-31G(d,p)
****
-Br
LANL2DZ
D 1 1.0
0.428 1.0
****
-Rh
LANL2DZ
F 1 1.0
1.35 1.0
****
-Ag
LANL2DZ
F 1 1.0
1.611 1.0
****

-Br -Rh -Ag
LANL2DZ

$nbo nlmo nbonlmo naonlmo plot archive file=TS_CH_AMLA $end




