%nprocshared=8
%mem=8000MB
%chk=CGET_0021_TS_CH_H_Cpstar_Cl_spbs.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Title Card Required

1 1
 O                  0.61599000    2.88618500   -1.06665200
 C                  1.82659600    2.73901900   -0.72928600
 O                  2.29522100    1.66283300   -0.25293600
 C                 -1.70682300    0.83298600    0.43678100
 C                 -0.89048500    0.79885900   -0.70103000
 C                 -3.04184000    0.41546900    0.50904900
 C                 -1.49243300    0.37281700   -1.88528800
 C                 -3.56509100   -0.00739400   -0.72485600
 C                 -2.82505600   -0.01651400   -1.90398100
 H                 -0.00721700    1.78016100   -0.86515100
 H                 -0.91791700    0.35768300   -2.80595800
 H                 -3.29301100   -0.34035100   -2.82700600
 Rh                 1.08119600   -0.04759600    0.06014900
 C                  1.01066800   -1.92923300    1.10807300
 C                  2.38450600   -1.48123800    0.96061100
 C                  2.66739200   -1.41279600   -0.44179900
 C                  0.45349500   -2.11808600   -0.18671500
 C                  1.46518400   -1.75043900   -1.15845200
 C                  2.76361100    3.90399800   -0.86983200
 H                  2.37301200    4.63328800   -1.57957500
 H                  2.86397400    4.38286400    0.10959600
 H                  3.75107700    3.55755900   -1.17909100
 O                  0.18955300    1.19891100    1.72382100
 O                 -1.67006200    1.98909900    2.45283600
 C                 -3.85192800    0.36811000    1.77359500
 H                 -3.22630100    0.19586700    2.64933700
 H                 -4.59241800   -0.43024700    1.71938400
 H                 -4.38353500    1.31234000    1.92443600
 N                 -1.04519100    1.36819100    1.62473100
 C                  0.30111100   -2.13646600    2.40021100
 C                  3.33547000   -1.21647500    2.07660500
 C                 -0.90975000   -2.65008700   -0.46952600
 C                  1.33554400   -1.81689000   -2.64100000
 C                  3.95985600   -1.01634100   -1.06285700
 H                 -1.66284800   -2.17276100    0.16210400
 H                 -1.19076300   -2.50428900   -1.51175100
 H                 -0.92163100   -3.72392100   -0.25606700
 H                 -0.77864400   -2.02779800    2.28072000
 H                  0.50292600   -3.15149100    2.75965400
 H                  0.64632700   -1.43408100    3.16135800
 H                  2.82216300   -0.78605700    2.93885400
 H                  3.79724100   -2.15842200    2.39172000
 H                  4.12776000   -0.53211300    1.76945500
 H                  4.53667600   -0.36260500   -0.40757900
 H                  4.54823400   -1.92108700   -1.25148700
 H                  3.80468400   -0.50899100   -2.01627500
 H                  0.29035100   -1.82215500   -2.95133400
 H                  1.83560000   -0.97193300   -3.11993900
 H                  1.80718300   -2.73697900   -3.00270600
 Cl                -5.22566000   -0.54365000   -0.82181700

-C -H -O -Si -N -F -Cl
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_Cl $end




