%nprocshared=20
%mem=8000MB
%chk=CGET_0025_TS_2CH_C6H5NO2.chk
# sp wb97xd/genecp scrf=(smd,solvent=dichloroethane)

Title Card Required

1 1
 O                  3.68802900    1.84955000   -1.72543000
 C                  4.41240200    2.10942400   -0.73127000
 O                  4.45115700    1.39269600    0.32199200
 C                  0.83540700    0.04262800   -1.00797900
 C                  2.15225100   -0.24174400   -1.39615600
 C                 -0.29655200   -0.57376500   -1.55743100
 C                  2.33214300   -1.18839600   -2.40669800
 C                 -0.05501600   -1.53259400   -2.55830000
 C                  1.23401000   -1.82818300   -2.98077800
 H                  2.98822600    0.72805700   -1.44294100
 H                  3.33632100   -1.40806800   -2.75405600
 H                 -0.90559100   -2.04086100   -2.99825900
 H                  1.38016500   -2.56576800   -3.76257400
 Rh                 3.28462500   -0.31073400    0.55517100
 C                  2.59193000   -1.90754200    1.85866300
 H                  1.57201000   -1.96755700    2.21428300
 C                  3.66439100   -1.17383200    2.49032700
 H                  3.59411300   -0.61389900    3.41277600
 C                  4.82377300   -1.32207400    1.68535300
 H                  5.77997900   -0.84702100    1.85974100
 C                  3.08825300   -2.47312900    0.66633200
 H                  2.51502300   -3.04204900   -0.05285300
 C                  4.46815900   -2.07508300    0.52366600
 H                  5.12669700   -2.33555000   -0.29323000
 C                  5.26709100    3.34403900   -0.75329600
 H                  5.71483100    3.46948500   -1.74083200
 H                  4.62195400    4.20761400   -0.56275900
 H                  6.03814900    3.30069300    0.01534400
 O                  1.66496200    1.14216000    0.84837700
 O                 -0.28609900    1.70914600    0.14933800
 N                  0.70002000    1.02408700    0.05026100
 C                 -1.63207300   -0.33920700   -1.11724000
 C                 -2.78327200   -0.18813000   -0.75383800
 Si                -4.50265400    0.06076700   -0.08550000
 C                 -5.61865900   -1.05378900   -1.13995300
 C                 -4.94667600    1.89327000   -0.31877600
 C                 -4.36277600   -0.51993300    1.71773800
 H                 -3.88105600   -1.50583000    1.63805600
 C                 -5.34250300   -2.54092400   -0.87709900
 H                 -5.92748400   -3.17198100   -1.55718500
 H                 -4.28494300   -2.78966500   -1.02207700
 H                 -5.61487400   -2.82571500    0.14586600
 C                 -5.71242000   -0.72346800    2.42133300
 H                 -5.56007500   -1.12880600    3.42948800
 H                 -6.26023200    0.21829400    2.52888700
 H                 -6.35636400   -1.42455700    1.88184000
 C                 -3.43979300    0.38315600    2.54906900
 H                 -3.26404300   -0.05260200    3.54039900
 H                 -2.46450700    0.52904600    2.07146800
 H                 -3.88562500    1.37220900    2.70283000
 C                 -3.74352900    2.84032100   -0.20359900
 H                 -4.05500600    3.87797000   -0.37657100
 H                 -3.29214100    2.79629000    0.79359900
 H                 -2.96204100    2.60096900   -0.93034300
 C                 -6.07377000    2.34276100    0.62489900
 H                 -5.73262200    2.35654500    1.66599300
 H                 -6.39804400    3.36051600    0.37591600
 H                 -6.95447400    1.69466600    0.57249500
 H                 -5.32676800    1.95926600   -1.34920000
 C                 -7.11508800   -0.73049300   -1.02268500
 H                 -7.33143600    0.30593400   -1.30165100
 H                 -7.70059700   -1.37759600   -1.68754700
 H                 -7.49164400   -0.88746100   -0.00603900
 H                 -5.31949600   -0.83714500   -2.17629100

-C -H -O -Si -N -F
6-311++G(d,p)
****
-Br
LANL2DZ
D 1 1.0
0.428 1.0
****
-Rh  
S   1   1.00
      2.6460000              1.0000000
S   1   1.00
      1.7510000              1.0000000
S   1   1.00
      0.5713000              1.0000000
S   1   1.00
      0.1438000              1.0000000
S   1   1.00
      0.0428000              1.0000000
P   1   1.00
      5.4400000              1.0000000
P   1   1.00
      1.3290000              1.0000000
P   1   1.00
      0.4845000              1.0000000
P   1   1.00
      0.0869000              1.0000000
P   1   1.00
      0.0257000              1.0000000
D   2   1.00
      3.6690000              0.0760059
      1.4230000              0.5158852
D   1   1.00
      0.5091000              1.0000000
D   1   1.00
      0.1610000              1.0000000
F   1   1.00
      1.3500000              1.0000000
****
-Ag     
S   1   1.00
      2.9500000              1.0000000
S   1   1.00
      2.1490000              1.0000000
S   1   1.00
      0.6684000              1.0000000
S   1   1.00
      0.0997000              1.0000000
S   1   1.00
      0.0347000              1.0000000
P   1   1.00
      6.5530000              1.0000000
P   1   1.00
      1.5650000              1.0000000
P   1   1.00
      0.5748000              1.0000000
P   1   1.00
      0.0833000              1.0000000
P   1   1.00
      0.0252000              1.0000000
D   2   1.00
      3.3910000              0.1396938
      1.5990000              0.4744421
D   1   1.00
      0.6282000              1.0000000
D   1   1.00
      0.2108000              1.0000000
F   1   1.00
      1.6110000              1.0000000
****

-Br
LANL2DZ
-Rh
RH-ECP     3     28
f potential
  5
0    600.3243032             -0.0538958
1    157.6910176            -20.1316282
2     49.8841995           -105.3654121
2     15.5966895            -42.3274370
2      5.5099296             -3.6654043
s-f potential
  5
0     59.3442526              2.9753728
1     83.7426061             25.1230306
2     18.4530248            626.0926145
2     12.4194606           -812.2549385
2      8.8172913            467.3729340
p-f potential
  5
0     53.4309068              4.9537213
1     65.6671843             20.4871116
2     16.8369862            598.0120139
2     11.3042136           -718.4059028
2      8.0312444            382.8173151
d-f potential
  4
0     64.3993653              3.0279532
1     43.4625053             24.7526516
2     19.4020301            142.6844289
2      4.6879328             32.1406857
-Ag
AG-ECP     3     28
f potential
  5
0    568.7006237             -0.0587930
1    162.3579066            -20.1145146
2     51.1025755           -104.2733114
2     16.9205822            -40.4539787
2      6.1669596             -3.4420009
s-f potential
  5
0     76.0974658              2.9861527
1     15.3327359             35.1576460
2     18.7715345            450.1809906
2     13.3663294           -866.0248308
2      9.8236948            523.1110176
p-f potential
  5
0     56.3318043              4.9640671
1     69.0609098             21.5028219
2     19.2717998            546.0275453
2     12.5770654           -600.3822556
2      8.7956670            348.2949289
d-f potential
  5
0     53.4641078              3.0467486
1     40.1975457             23.3656705
2     11.9086073            777.2540117
2      9.7528183          -1238.8602423
2      8.1788997            608.0677121






