%nprocshared=8
%mem=8000MB
%chk=CGET_0021_TS_CH_H_Cpstar_CF3_spbs.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Title Card Required

1 1
 O                  1.05049500    2.88155000   -1.09877800
 C                  2.27601000    2.65783600   -0.87470800
 O                  2.71691700    1.54992000   -0.44744600
 C                 -1.28972600    0.96324900    0.51406600
 C                 -0.53732800    0.87476300   -0.66490400
 C                 -2.63156000    0.59540300    0.66160100
 C                 -1.21543800    0.46090800   -1.80779300
 C                 -3.25036900    0.17512200   -0.53263400
 C                 -2.56325400    0.12750900   -1.74313100
 H                  0.39213500    1.80522400   -0.87299500
 H                 -0.69220500    0.40814100   -2.75689600
 H                 -3.08306400   -0.18888200   -2.63947300
 Rh                 1.43741000   -0.06095600    0.02838900
 C                  1.27456300   -1.88980200    1.15600900
 C                  2.66998000   -1.52681000    0.97278200
 C                  2.94047700   -1.53821300   -0.43354800
 C                  0.69312900   -2.09990500   -0.12281500
 C                  1.71197500   -1.83829800   -1.12139900
 C                  3.25888800    3.77041000   -1.09572100
 H                  2.96272500    4.37373200   -1.95530500
 H                  3.24952400    4.41404100   -0.20974100
 H                  4.26536500    3.37432200   -1.23082700
 O                  0.68585200    1.27882000    1.69122300
 O                 -1.09980400    2.15731600    2.49817100
 C                 -3.35349500    0.59762200    1.98455400
 H                 -2.67364400    0.37772000    2.80821400
 H                 -4.14430500   -0.14966800    1.99900700
 H                 -3.80100800    1.57599700    2.17719200
 N                 -0.54497600    1.49493900    1.65266000
 C                  0.57748100   -2.01203800    2.46516100
 C                  3.64344300   -1.26468900    2.06868400
 C                 -0.70185600   -2.56159900   -0.37262300
 C                  1.54362900   -1.97643500   -2.59454100
 C                  4.24620600   -1.23961000   -1.08128000
 H                 -1.41560300   -2.04135900    0.27006100
 H                 -0.99710000   -2.41115500   -1.41037700
 H                 -0.76509100   -3.63164200   -0.14916300
 H                 -0.49967900   -1.87507600    2.35379000
 H                  0.75245600   -3.01481500    2.87024000
 H                  0.95529100   -1.28719200    3.18915500
 H                  3.16220400   -0.75777700    2.90776800
 H                  4.04423600   -2.21717600    2.43239500
 H                  4.47683900   -0.65045500    1.72385700
 H                  4.87274900   -0.61174100   -0.44677600
 H                  4.77302600   -2.18319700   -1.26043000
 H                  4.10869000   -0.73920200   -2.04115100
 H                  0.51745100   -1.76307600   -2.89804200
 H                  2.21490200   -1.30885000   -3.13763800
 H                  1.77793000   -3.00639100   -2.88565800
 C                 -4.69728600   -0.26449600   -0.52239900
 F                 -4.85791300   -1.41664900    0.15949700
 F                 -5.49973100    0.64831100    0.04830500
 F                 -5.16712400   -0.47827200   -1.75901000

-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_CF3 $end




