%nprocshared=8
%mem=20GB
#p ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt PsynH 5 coordinated with two OH, added col and Cl nearby TS

1 4
 Co                 1.22693600    0.70110600   -0.26937500
 P                 -1.29059400    0.92269700    0.05960100
 P                  1.42614100    0.91017200   -2.84326200
 C                 -1.90092700    2.43780200    0.87002500
 C                 -3.09536700    2.45795100    1.60812500
 C                 -1.17846800    3.62605200    0.69508900
 C                 -3.55850700    3.65578300    2.15229900
 H                 -3.65695900    1.54139000    1.76178800
 C                 -1.65104100    4.82527000    1.22839400
 C                 -2.84163300    4.84067800    1.95765000
 H                 -4.48039000    3.66439500    2.72689100
 H                 -1.08185300    5.74002300    1.08945800
 H                 -3.20736700    5.77142600    2.38208200
 C                  0.31778100    2.08874500   -3.70386300
 C                  0.13375100    2.03258100   -5.09539700
 C                 -0.35494800    3.06537400   -2.95919000
 C                 -0.71729100    2.94100500   -5.72346900
 H                  0.64631900    1.27734500   -5.68444400
 C                 -1.20856800    3.97255500   -3.58923100
 C                 -1.39113800    3.90969500   -4.97176700
 H                 -0.86007000    2.89021600   -6.79929200
 H                 -1.73566300    4.71534700   -2.99707200
 H                 -2.06070200    4.60955000   -5.46399100
 C                 -2.33087300    0.75604900   -1.44744900
 C                 -3.47189400    1.54348600   -1.66329000
 C                 -1.91458300   -0.09683400   -2.48366700
 C                 -4.16254700    1.49184100   -2.87355800
 H                 -3.81227900    2.21984400   -0.88734200
 C                 -2.58853400   -0.15197000   -3.70203000
 C                 -3.71344600    0.65084100   -3.89264300
 H                 -5.03985600    2.11410100   -3.02140400
 H                 -2.23721500   -0.80591700   -4.49165000
 H                 -4.23622400    0.61404900   -4.84395500
 C                 -1.71720200   -0.47255900    1.17014200
 C                 -1.45508100   -0.34345100    2.54513700
 C                 -2.11631200   -1.71565300    0.65578000
 C                 -1.58636600   -1.44857600    3.38772300
 H                 -1.14061400    0.60886100    2.96232800
 C                 -2.24048800   -2.81767100    1.50516700
 H                 -2.32440900   -1.83371900   -0.40200000
 C                 -1.97045300   -2.68956500    2.87007400
 H                 -1.38410200   -1.33587700    4.44943200
 H                 -2.55135300   -3.77596000    1.09789700
 H                 -2.06523200   -3.54932700    3.52761300
 C                  1.08333000   -0.69144900   -3.67653600
 C                 -0.04321700   -1.40949400   -3.24561800
 C                  1.86958200   -1.25107800   -4.69445100
 C                 -0.36654900   -2.65807100   -3.76651500
 C                  1.54609600   -2.49590000   -5.23903400
 H                  2.74113700   -0.71850700   -5.05917200
 C                  0.43580000   -3.20250300   -4.77177100
 H                 -1.23738000   -3.18326400   -3.38754500
 H                  2.16653000   -2.91362600   -6.02625400
 H                  0.19004800   -4.17500700   -5.18754800
 C                  3.11671300    1.38667800   -3.36215900
 C                  3.38432700    2.67909700   -3.83691700
 C                  4.18154000    0.48720300   -3.17982200
 C                  4.69495200    3.06319500   -4.13118500
 H                  2.57629800    3.39009200   -3.97684600
 C                  5.48228400    0.86401100   -3.50936600
 H                  3.99364600   -0.50848800   -2.79011700
 C                  5.74428600    2.15623500   -3.97554700
 H                  4.89096900    4.07079100   -4.48685500
 H                  6.29523700    0.15461700   -3.38419300
 H                  6.76189300    2.45318400   -4.21295800
 C                  2.30211000    0.17750800    2.61425300
 O                  1.48279100    1.06385700    1.82254500
 C                  1.51888600   -1.83242300   -0.37212600
 H                  2.35405300   -1.76965700   -1.06314600
 H                  0.59520800   -2.25060300   -0.75415900
 C                  1.60405900   -1.49617400    0.92808200
 H                  0.71906500   -1.62969200    1.54389500
 C                  2.82555400   -0.94559500    1.64816500
 C                  3.44603200   -2.07514100    2.49026900
 C                  4.81981900   -2.35343100    2.47240800
 C                  2.62578700   -2.83773000    3.34072100
 C                  5.35720200   -3.36210500    3.27740900
 H                  5.49445900   -1.78433200    1.84308400
 C                  3.16153700   -3.84341300    4.14477700
 H                  1.55841900   -2.64294900    3.38970000
 C                  4.53280100   -4.11089600    4.11705300
 H                  6.42639800   -3.55469200    3.24828200
 H                  2.50562900   -4.41572600    4.79529000
 H                  4.95243200   -4.89218700    4.74482300
 C                  3.83092200   -0.36506500    0.63243200
 H                  4.65772600    0.09859200    1.17529300
 H                  4.24697900   -1.17917900    0.02516500
 O                  3.23536800    0.60268700   -0.22489200
 H                  3.89922100    1.60402100   -0.33223200
 C                  3.40952200    0.91553200    3.33984900
 C                  3.94540700    0.38335300    4.52032300
 C                  3.94609100    2.10126800    2.82726800
 C                  5.01077700    1.01794700    5.16221400
 H                  3.52816100   -0.52828600    4.93813000
 C                  5.01020500    2.73850600    3.46721200
 H                  3.52094600    2.52556700    1.92891800
 C                  5.55012000    2.19511600    4.63587400
 H                  5.41485000    0.59465700    6.07799800
 H                  5.41233400    3.65955400    3.05255500
 H                  6.37699600    2.68983300    5.13852500
 H                  1.64706200   -0.29936900    3.35059600
 H                 -0.22589300    3.11007200   -1.88489600
 H                 -0.23843900    3.61622000    0.15390900
 O                 -0.80395400   -0.88133700   -2.20617800
 H                  0.97821800    1.66322800    2.46097400
 C                  5.91641500    2.67483000   -0.54869200
 C                  6.62947400    3.85314000   -0.77061100
 C                  5.96124400    5.07297000   -0.89252000
 C                  4.56375400    5.06068200   -0.77965900
 C                  3.89048600    3.86625700   -0.56315500
 H                  7.71132600    3.80892200   -0.84569700
 H                  3.99720100    5.98304800   -0.86069400
 C                  2.39637600    3.80443000   -0.42444500
 H                  1.94281500    4.78483100   -0.58669700
 H                  1.97916400    3.11010600   -1.16007800
 H                  2.10964500    3.45139400    0.57315900
 C                  6.69803600    6.35879400   -1.14694200
 H                  6.41382000    6.77511100   -2.12149100
 H                  6.44076800    7.10918200   -0.39024800
 H                  7.78186500    6.21312800   -1.13860000
 C                  6.61093700    1.35734600   -0.35702900
 H                  7.61357000    1.38148000   -0.79189000
 H                  6.71383800    1.14359800    0.71454300
 H                  6.04974800    0.54031800   -0.81437900
 N                  4.57078600    2.69937000   -0.46048800
 Cl                 0.23450400    2.62948700    4.04623900

-C -H 0
cc-pvtz
****
-O -N -P -Cl 0
aug-cc-pvtz
****
-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
****

-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

