%nprocshared=8
%mem=8000MB
%chk=CGET_0021_TS_CH_H_Cpstar_Br_spbs.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Title Card Required

1 1
 O                  1.05047800    2.86594900   -1.12209800
 C                  2.27701100    2.66193900   -0.88624400
 O                  2.73069700    1.56496700   -0.44450400
 C                 -1.25412700    0.95170600    0.52768400
 C                 -0.50370000    0.84060100   -0.64931400
 C                 -2.59928900    0.59370100    0.69068700
 C                 -1.18640800    0.39739800   -1.78162300
 C                 -3.20891700    0.15186200   -0.49665200
 C                 -2.53368000    0.06743000   -1.71252900
 H                  0.40474300    1.78501200   -0.88041100
 H                 -0.66536800    0.32130300   -2.73062200
 H                 -3.05875200   -0.26893300   -2.59958800
 Rh                 1.47509800   -0.06546000    0.04177500
 C                  1.38956200   -1.90002600    1.17039900
 C                  2.76945100   -1.52054700    0.92578700
 C                  2.97141000   -1.51847100   -0.49252500
 C                  0.74914600   -2.10989200   -0.08185100
 C                  1.71758000   -1.83382200   -1.12513400
 C                  3.25067000    3.78324800   -1.10523000
 H                  2.86651800    4.49277800   -1.83839800
 H                  3.38495500    4.30462900   -0.15169300
 H                  4.21873900    3.39031800   -1.41835500
 O                  0.72104400    1.28451300    1.69948300
 O                 -1.05773900    2.20285000    2.47719800
 C                 -3.32544000    0.62288100    2.00648100
 H                 -2.64829500    0.47197000    2.84704600
 H                 -4.08379500   -0.16014200    2.03575300
 H                 -3.82764900    1.58426500    2.15017000
 N                 -0.50718300    1.51064800    1.65306200
 C                  0.74864600   -2.03301000    2.50720700
 C                  3.80031100   -1.26389800    1.96995300
 C                 -0.65164600   -2.58802300   -0.26026900
 C                  1.49666300   -1.95398600   -2.59358300
 C                  4.24251000   -1.20336500   -1.19842600
 H                 -1.34179200   -2.05502100    0.39767400
 H                 -0.99353500   -2.46635100   -1.28730200
 H                 -0.69764300   -3.65212700   -0.00654800
 H                 -0.33035900   -1.87821300    2.44415400
 H                  0.92530900   -3.04458900    2.88888200
 H                  1.16632100   -1.32425700    3.22491300
 H                  3.35292400   -0.83982900    2.87098700
 H                  4.28364400   -2.20873800    2.24115900
 H                  4.56823900   -0.57749400    1.60898700
 H                  4.88703200   -0.56493400   -0.59302600
 H                  4.77473300   -2.14049200   -1.39568000
 H                  4.05723700   -0.71080000   -2.15435700
 H                  0.43668600   -1.90094300   -2.84485800
 H                  2.02154100   -1.16479900   -3.13653400
 H                  1.88525400   -2.91804700   -2.93931600
 Br                -5.05343400   -0.35211400   -0.50154000

-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_Br $end




