%nprocshared=20
%mem=48GB
#p genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint m06 scf=(maxcyc=400,xqc)

TS2-+-d_bs2

1 2
 Co                 7.48102200    7.95709200    4.39568700
 C                  7.04791000    9.58036700    5.42941700
 C                  8.05486700   10.53570900    5.13167300
 C                  5.67045500    7.09986800    3.91794000
 C                  6.81893400    4.81068500    4.44672500
 H                  6.46069200    3.99337000    3.80349200
 H                  6.22611800    4.79212900    5.36808700
 H                  7.86256100    4.58858100    4.70725700
 C                  7.17104600    7.91092000    2.36358800
 C                  7.74261400   11.89426200    5.18949800
 H                  8.48062800   12.63365000    4.88090900
 C                  6.48183000   12.31110200    5.60293300
 H                  6.25450300   13.37383200    5.65199700
 C                  6.70538000    6.10985900    3.73672100
 C                  7.62190500    6.60290800    2.77770500
 C                  5.07680500    9.36920300    2.75446600
 H                  4.58715200    9.27643500    1.77413000
 H                  5.67081300   10.29257800    2.73185100
 H                  4.28918100    9.48723100    3.50558500
 C                  5.51245500   11.37012100    5.96585500
 H                  4.53266100   11.69897200    6.30681600
 C                  5.92042200    8.17192900    3.00077600
 C                  7.84365000    8.79719100    1.37864700
 H                  8.93522500    8.69154000    1.41329100
 H                  7.60141500    9.85341900    1.55347000
 H                  7.52329900    8.55275100    0.35528400
 C                  5.79825100   10.01660900    5.90535100
 H                  5.04991500    9.29333800    6.22788800
 C                  4.45828500    6.90779900    4.76023900
 H                  3.91437100    7.84420400    4.92820700
 H                  4.69703700    6.47141700    5.73887900
 H                  3.76598400    6.21292500    4.26307700
 C                  8.78690000    5.85702900    2.23896400
 H                  8.43987200    5.14631400    1.47389200
 H                  9.29463800    5.26599600    3.01296700
 H                  9.52023300    6.51397800    1.75788200
 S                  7.42196400    7.71241200    6.59693400
 C                  9.14294800    7.58118300    7.18260000
 F                  9.10330800    7.16985100    8.44841200
 F                  9.83906100    6.67854800    6.49040600
 F                  9.81598700    8.72795600    7.14876700
 C                  9.33886800   10.01531800    4.67775000
 C                 10.52791600   10.73743800    4.63460400
 C                 11.69750800   10.08639200    4.27101300
 H                 10.53839300   11.78872200    4.91095600
 C                 10.43597700    8.07232200    4.02765000
 C                 11.65578700    8.72862500    3.97254200
 H                 12.63830400   10.63129700    4.23822300
 H                 10.36312500    7.00942800    3.81421000
 H                 12.55204600    8.17555600    3.70554600
 N                  9.30141400    8.70224800    4.35307100

-Co     0
S   1   1.00
7.1760000              1.0000000
S   1   1.00
2.0090000              1.0000000
S   1   1.00
0.8055000              1.0000000
S   1   1.00
0.1070000              1.0000000
S   1   1.00
0.0375000              1.0000000
P   1   1.00
21.3900000              1.0000000
P   1   1.00
2.6500000              1.0000000
P   1   1.00
0.8619000              1.0000000
P   1   1.00
0.0800000              1.0000000
P   1   1.00
0.0230000              1.0000000
D   3   1.00
39.2500000              0.0361541
10.7800000              0.1896744
3.4960000              0.4524981
D   1   1.00
1.0660000              1.0000000
D   1   1.00
0.2606000              1.0000000
F   1   1.00
2.7800000              1.0000000
****
-Ag     0
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
****
-I     0
S   2   1.00
0.7242000             -2.9731048
0.4653000              3.4827643
S   1   1.00
0.1336000              1.0000000
P   2   1.00
1.2900000             -0.2092377
0.3180000              1.1035347
P   1   1.00
0.1053000              1.0000000
P   1   1.00
0.0308000              1.0000000
D   1   1.00
0.2940000              1.0000000
****
-N -C -H -O -Cl -S -B -Br -F 0
6-311++g**
****

-CO     0
CO-ECP     2     10
d potential
3
1    434.1076104            -10.0000000
2     78.8402758            -66.7240276
2     19.6037749            -11.7192243
s-d potential
4
0    151.2307582              3.0000000
1    169.6790026             20.1553110
2     64.9909423            413.3762244
2     12.5076287            133.8727705
p-d potential
4
0     92.7319924              5.0000000
1    121.1910183              6.1892353
2     48.6265909            326.3215919
2     11.9966971             73.8788970
-AG     0
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
-I     0
I-ECP     3     46
f-ul potential
5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657


