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

Cobalt Psyn rotOH (Z/eq) DPEPhosIso1

1 4
 Co                 0.92723900    0.24087400   -0.45960500
 P                 -1.40357900    0.33292000    0.20374800
 P                  1.30748800    0.69384000   -2.79876300
 C                 -1.78276700    1.68573000    1.36381100
 C                 -3.00116900    1.74894900    2.06197500
 C                 -0.80595600    2.67315800    1.57137000
 C                 -3.24558800    2.80540800    2.93871500
 H                 -3.75028500    0.97430900    1.92229400
 C                 -1.05791100    3.72771000    2.45242000
 C                 -2.27668700    3.79668600    3.13077000
 H                 -4.18910700    2.85389800    3.47499500
 H                 -0.29792700    4.48723900    2.61318800
 H                 -2.47038100    4.61635100    3.81717600
 C                  0.31164400    2.11409000   -3.36527900
 C                  0.08889800    2.36931400   -4.72751000
 C                 -0.25970900    2.95011600   -2.39461000
 C                 -0.70227900    3.45207200   -5.10950000
 H                  0.52455000    1.72049800   -5.48263900
 C                 -1.05110600    4.03261000   -2.78214000
 C                 -1.27332600    4.28181000   -4.13831700
 H                 -0.87745200    3.64726700   -6.16380900
 H                 -1.49883000    4.67100600   -2.02584100
 H                 -1.89488400    5.12017400   -4.44048800
 C                 -2.47221300    0.53634000   -1.26394700
 C                 -3.54424800    1.43705900   -1.32317500
 C                 -2.09894200   -0.13878700   -2.44008900
 C                 -4.21832600    1.66377500   -2.52311200
 H                 -3.83682600    1.98399600   -0.43338100
 C                 -2.76033800    0.08247800   -3.64577200
 C                 -3.82063700    0.99023900   -3.67915900
 H                 -5.04122100    2.37120200   -2.55547500
 H                 -2.45013600   -0.43629700   -4.54546200
 H                 -4.33231700    1.17035100   -4.62012000
 C                 -1.89885500   -1.21099200    1.05357800
 C                 -1.42343900   -1.42686300    2.35963600
 C                 -2.62412000   -2.22011700    0.40621400
 C                 -1.67464900   -2.63636500    3.00654100
 H                 -0.86286900   -0.64989900    2.87382200
 C                 -2.87088400   -3.43064000    1.05941200
 H                 -3.00275800   -2.06642300   -0.59943800
 C                 -2.39615400   -3.64236000    2.35568500
 H                 -1.30578400   -2.79328200    4.01635600
 H                 -3.43872000   -4.20660800    0.55341300
 H                 -2.58930800   -4.58531500    2.85942600
 C                  0.80011500   -0.72736400   -3.83812000
 C                 -0.34288800   -1.44400400   -3.44476500
 C                  1.50547700   -1.17535800   -4.96449600
 C                 -0.76167600   -2.58659500   -4.11771900
 C                  1.08496600   -2.31152800   -5.65911800
 H                  2.39261300   -0.64338400   -5.29206900
 C                 -0.04059600   -3.02023600   -5.23300000
 H                 -1.64324200   -3.11573000   -3.77000700
 H                  1.64243100   -2.64501500   -6.52918400
 H                 -0.36119600   -3.90991600   -5.76657700
 C                  3.05132800    1.05886900   -3.20241400
 C                  3.47207500    2.37655200   -3.43571700
 C                  4.00752800    0.03123000   -3.12459700
 C                  4.83138800    2.65916400   -3.58962100
 H                  2.74673000    3.18207000   -3.49590300
 C                  5.36246600    0.31959100   -3.28490200
 H                  3.69683500   -0.99531400   -2.95542300
 C                  5.77757400    1.63501400   -3.51252100
 H                  5.14775100    3.68255400   -3.77141100
 H                  6.09320300   -0.48224400   -3.22690600
 H                  6.83409700    1.85932600   -3.62964700
 C                  2.50918900    0.61969200    1.79537000
 O                  2.07280600    1.21251400    0.60693600
 C                  1.87093700   -2.02043500   -0.49020100
 H                  2.69221000   -1.93220700   -1.19245600
 H                  0.99537400   -2.56787800   -0.83209200
 C                  1.93686800   -1.58932900    0.79178700
 H                  1.06528900   -1.78497900    1.41475100
 C                  3.07786900   -0.85588200    1.49105800
 C                  3.35483300   -1.61971400    2.79722000
 C                  4.61046200   -2.16811500    3.09809900
 C                  2.31959000   -1.79970700    3.73499800
 C                  4.82229600   -2.86530200    4.29132400
 H                  5.43956400   -2.02286200    2.41853300
 C                  2.53092300   -2.49142900    4.92736900
 H                  1.33172400   -1.39033300    3.54542500
 C                  3.78792000   -3.03046000    5.21268200
 H                  5.80757000   -3.27488300    4.49928800
 H                  1.71162800   -2.60888900    5.63217500
 H                  3.95707400   -3.57042800    6.14052100
 C                  4.28265100   -0.76527800    0.52153900
 H                  4.53843700   -1.77100900    0.17375000
 H                  3.95792400   -0.18389900   -0.35131900
 O                  5.48774400   -0.23320400    1.05107100
 H                  5.30229300    0.65749100    1.39058200
 C                  3.50930200    1.53633500    2.49463800
 C                  3.78367500    1.40748500    3.86440000
 C                  4.17478100    2.53395900    1.76387300
 C                  4.71879900    2.23902900    4.48270100
 H                  3.26573800    0.65417600    4.44930200
 C                  5.11430300    3.36374400    2.38374900
 H                  3.94494200    2.65313200    0.70992200
 C                  5.39280100    3.21617700    3.74434500
 H                  4.92055100    2.12304600    5.54447000
 H                  5.62309700    4.12806400    1.80192600
 H                  6.12181500    3.86118600    4.22753200
 H                  1.65868100    0.47582900    2.48000200
 H                 -0.09727400    2.74684100   -1.33866200
 H                  0.15711000    2.59675600    1.07250800
 O                 -1.03952400   -1.02907900   -2.30942700

-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

