%nprocshared=8
%mem=8000MB
%chk=CGET_0021_TS_CH_H_Cpstar_pNO2_42_NBO.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) pop=NBO6read pop=full gfoldprint gfinput gfprint

Title Card Required

1 1
 O                  0.84598700    2.87563500   -1.03736500
 C                  2.05799300    2.68471300   -0.72952500
 O                  2.49742300    1.59183000   -0.26076200
 C                 -1.54548600    0.94150700    0.50497200
 C                 -0.75983000    0.86821200   -0.65159500
 C                 -2.89404400    0.57128100    0.61178000
 C                 -1.39565600    0.46524900   -1.82555400
 C                 -3.42767400    0.12134500   -0.60335700
 C                 -2.73383800    0.10219600   -1.80764400
 H                  0.17986800    1.78808000   -0.82613600
 H                 -0.84177200    0.43677000   -2.75771900
 H                 -3.23955700   -0.22380300   -2.70970000
 Rh                 1.21180700   -0.06556800    0.05758900
 C                  1.14964700   -1.94260700    1.11738600
 C                  2.51999500   -1.53892300    0.86855300
 C                  2.70390400   -1.48566700   -0.55291200
 C                  0.49106800   -2.10622500   -0.13408100
 C                  1.44632400   -1.79343700   -1.17905700
 C                  3.04566400    3.79130900   -0.96137700
 H                  2.54361100    4.75854400   -0.98413500
 H                  3.81699100    3.77602100   -0.19014800
 H                  3.52797800    3.62377400   -1.93008600
 O                  0.39585200    1.20863900    1.74295500
 O                 -1.40373700    2.06911400    2.53559700
 C                 -3.69695700    0.67299800    1.87935800
 H                 -3.14934900    0.25324100    2.72599500
 H                 -4.64426400    0.14728800    1.79498600
 H                 -3.89647000    1.72296400    2.10417000
 N                 -0.83043300    1.43795500    1.67951000
 C                  0.52910200   -2.11842100    2.45793000
 C                  3.56662500   -1.30404800    1.90165900
 C                 -0.91071500   -2.58271500   -0.30914800
 C                  1.20803300   -1.86121600   -2.64805000
 C                  3.96721800   -1.11686200   -1.24649700
 H                 -1.59089000   -2.08866100    0.38838000
 H                 -1.27215700   -2.41582300   -1.32300300
 H                 -0.94703200   -3.65803500   -0.10609600
 H                 -0.55210900   -1.97226200    2.41563100
 H                  0.72163600   -3.13833700    2.80844500
 H                  0.95243600   -1.42453400    3.18688800
 H                  3.13605000   -0.88426900    2.81300000
 H                  4.04268700   -2.25710400    2.15666000
 H                  4.33749000   -0.62407400    1.53464800
 H                  4.44119000   -0.26030200   -0.76241700
 H                  4.66114500   -1.96276300   -1.19869200
 H                  3.79017600   -0.87549800   -2.29516500
 H                  0.14383200   -1.84252900   -2.88407500
 H                  1.69541600   -1.03145200   -3.16513200
 H                  1.63033400   -2.79456200   -3.03580800
 N                 -4.80358200   -0.38978900   -0.67086300
 O                 -5.11939300   -1.27863500    0.10530700
 O                 -5.52971400    0.07699200   -1.53192900

-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_NO2 $end




