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

Cobalt Psyn rotate OH TS

1 4
 Co                 1.17668500    0.26894300   -0.55884500
 P                 -1.14393600    0.37329100    0.17555500
 P                  1.38205100    0.78494300   -2.90465700
 C                 -1.47441500    1.74282900    1.33232700
 C                 -2.67275500    1.83939800    2.06131600
 C                 -0.45755700    2.69061800    1.53552100
 C                 -2.85897700    2.89039600    2.95857100
 H                 -3.44983400    1.09065900    1.93510500
 C                 -0.64929600    3.73819000    2.43963200
 C                 -1.84995000    3.84193100    3.14501900
 H                 -3.78786600    2.96371000    3.51717100
 H                  0.14377700    4.46377000    2.59700100
 H                 -1.99738700    4.65577200    3.84961500
 C                  0.21097300    2.11036200   -3.36132400
 C                 -0.31544800    2.25902600   -4.65279700
 C                 -0.16945000    3.00211800   -2.34706400
 C                 -1.20254400    3.30162300   -4.92471800
 H                 -0.04676100    1.55667300   -5.43678600
 C                 -1.05735800    4.04203100   -2.62228200
 C                 -1.57260800    4.19260000   -3.91247200
 H                 -1.61195900    3.41349800   -5.92485300
 H                 -1.35516800    4.72146200   -1.82860200
 H                 -2.27002400    4.99745000   -4.12764100
 C                 -2.30393300    0.48765400   -1.23210100
 C                 -3.43515900    1.31423600   -1.24839800
 C                 -1.98212700   -0.23063800   -2.39797600
 C                 -4.22431900    1.41850600   -2.39397700
 H                 -3.68890300    1.89693200   -0.36973300
 C                 -2.76201900   -0.13538800   -3.54760500
 C                 -3.88450900    0.69458000   -3.53786400
 H                 -5.09358700    2.06890700   -2.39395100
 H                 -2.49321700   -0.69042100   -4.43884100
 H                 -4.48924200    0.77588200   -4.43636400
 C                 -1.58485100   -1.15259700    1.09308400
 C                 -1.12455400   -1.29203500    2.41375900
 C                 -2.24494900   -2.22506200    0.47660300
 C                 -1.32120600   -2.48766300    3.10452500
 H                 -0.61358200   -0.46759300    2.90349600
 C                 -2.44051400   -3.41954800    1.17406200
 H                 -2.61340400   -2.13478600   -0.54009800
 C                 -1.97697700   -3.55540900    2.48476100
 H                 -0.95231400   -2.58689900    4.12107600
 H                 -2.95837800   -4.24323500    0.69026900
 H                 -2.12723400   -4.48764700    3.02204600
 C                  0.90856700   -0.67241100   -3.91159100
 C                 -0.18741600   -1.43589000   -3.47476700
 C                  1.62103100   -1.11995800   -5.03254100
 C                 -0.56567200   -2.61164400   -4.11326800
 C                  1.24065500   -2.29058800   -5.69356000
 H                  2.47905600   -0.55601300   -5.38447900
 C                  0.15279400   -3.03603800   -5.23447000
 H                 -1.41048200   -3.17675800   -3.73249600
 H                  1.80090900   -2.62197200   -6.56270700
 H                 -0.13688400   -3.95087600   -5.74267300
 C                  3.03027200    1.31464900   -3.47617800
 C                  3.23286600    2.00166700   -4.68498700
 C                  4.12142600    1.02400400   -2.64322200
 C                  4.52273000    2.37735100   -5.06066000
 H                  2.39060900    2.25094800   -5.32368200
 C                  5.41002600    1.39951100   -3.02960900
 H                  3.97225800    0.51640500   -1.69571400
 C                  5.61172200    2.07340700   -4.23608800
 H                  4.67807200    2.91024900   -5.99473000
 H                  6.25076300    1.16823900   -2.38156100
 H                  6.61415200    2.37018600   -4.53279900
 C                  2.58611500    0.57630900    1.77603100
 O                  2.39533800    1.14490900    0.50733800
 C                  2.17467900   -1.93025600   -0.64310900
 H                  3.01004600   -1.72618200   -1.29796400
 H                  1.33438900   -2.47488100   -1.07027600
 C                  2.15409300   -1.62980000    0.67993200
 H                  1.24365500   -1.91469600    1.20852900
 C                  3.14747300   -0.93206300    1.61185200
 C                  3.03703600   -1.78442900    2.90786900
 C                  3.73636800   -3.00213900    2.99986700
 C                  2.12519200   -1.49724600    3.93582700
 C                  3.58412700   -3.85483900    4.09436100
 H                  4.39667200   -3.31474300    2.19712300
 C                  1.97443400   -2.34139500    5.03908300
 H                  1.50245300   -0.61488300    3.88850000
 C                  2.71066400   -3.52237900    5.13115500
 H                  4.14597100   -4.78451900    4.12850700
 H                  1.27156300   -2.07147000    5.82290300
 H                  2.59441200   -4.18069700    5.98765400
 C                  4.64227600   -0.86855900    1.13716600
 H                  5.05914300    0.08457500    1.45866100
 H                  5.23048400   -1.63621800    1.64305500
 O                  4.89070300   -0.93846000   -0.26498300
 H                  4.93505600   -1.87610600   -0.51044500
 C                  3.47248500    1.51269800    2.60120300
 C                  3.42112800    1.56584700    4.00132700
 C                  4.34858200    2.38674100    1.93628700
 C                  4.23584400    2.44829400    4.71614700
 H                  2.74144500    0.92642300    4.55077800
 C                  5.16510100    3.26670900    2.64818600
 H                  4.37453300    2.37439200    0.85191400
 C                  5.11519500    3.29939900    4.04424100
 H                  4.17585200    2.47137300    5.80136900
 H                  5.83699300    3.93090700    2.11021000
 H                  5.74804900    3.98560700    4.60099300
 H                  1.61468300    0.49646700    2.28618900
 H                  0.21375200    2.86260600   -1.33921500
 H                  0.49237700    2.58949500    1.01635500
 O                 -0.85402700   -1.03928700   -2.31439500

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

