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

Cobalt TS (E/eq => anti) DPEPhosIso1

1 4
 Co                 1.03867900    0.14024600   -0.70776400
 P                 -1.27258600    0.09848800    0.14457100
 P                  1.09528500    0.60459800   -3.08847600
 C                 -1.53937900    1.27373800    1.51913500
 C                 -2.54796400    1.08903800    2.47869800
 C                 -0.70235000    2.39866700    1.60007900
 C                 -2.71422200    2.02197900    3.50317700
 H                 -3.19717100    0.22000900    2.42774300
 C                 -0.87377000    3.32915400    2.62613400
 C                 -1.87850400    3.14080300    3.57837700
 H                 -3.49528000    1.87468300    4.24385700
 H                 -0.21454500    4.19045100    2.68679500
 H                 -2.00756000    3.86127200    4.38135800
 C                  0.19089300    2.13171100   -3.52701700
 C                 -0.04948000    2.48750100   -4.86382100
 C                 -0.29267700    2.94454500   -2.49234800
 C                 -0.76522800    3.64775500   -5.15571500
 H                  0.31480800    1.85610100   -5.66945000
 C                 -1.01098400    4.10421400   -2.78880900
 C                 -1.24661700    4.45559400   -4.11950400
 H                 -0.95134700    3.92084600   -6.19067400
 H                 -1.39169100    4.72325300   -1.98152800
 H                 -1.80988800    5.35534800   -4.35133100
 C                 -2.43831500    0.60405900   -1.16983400
 C                 -3.37755000    1.63130000   -1.00625600
 C                 -2.28080400    0.03542100   -2.44592500
 C                 -4.12268100    2.09163700   -2.09209000
 H                 -3.50964500    2.08661800   -0.03016300
 C                 -3.01287700    0.49113600   -3.54016700
 C                 -3.93035100    1.52720700   -3.35471800
 H                 -4.84068200    2.89423900   -1.95424300
 H                 -2.86501200    0.05270000   -4.52055400
 H                 -4.49566500    1.89144300   -4.20757900
 C                 -1.82520700   -1.52939900    0.77183000
 C                 -1.18138200   -2.05118700    1.90792900
 C                 -2.82198100   -2.27966100    0.13377900
 C                 -1.53413900   -3.31014000    2.39339800
 H                 -0.40989500   -1.47964700    2.41767900
 C                 -3.16708800   -3.54170000    0.62394000
 H                 -3.33476100   -1.88476300   -0.73730900
 C                 -2.52468100   -4.05950700    1.75066900
 H                 -1.03265100   -3.70510300    3.27279200
 H                 -3.94284400   -4.11622000    0.12517900
 H                 -2.79630200   -5.04140000    2.12836000
 C                  0.37561000   -0.69433600   -4.16558100
 C                 -0.79968900   -1.34074800   -3.74703600
 C                  0.93264300   -1.07235700   -5.39705700
 C                 -1.38632200   -2.35417500   -4.49863400
 C                  0.34316700   -2.07650400   -6.16715800
 H                  1.83569700   -0.58675100   -5.75163900
 C                 -0.80961700   -2.72278700   -5.71562300
 H                 -2.28592000   -2.83421500   -4.12710300
 H                  0.78928400   -2.35553600   -7.11698100
 H                 -1.26448600   -3.51066500   -6.30847000
 C                  2.81908300    0.83061000   -3.65645700
 C                  3.34220400    2.11235500   -3.88307000
 C                  3.66655500   -0.28780900   -3.74264300
 C                  4.69214200    2.26937100   -4.20570400
 H                  2.70153500    2.98590000   -3.81384700
 C                  5.01133300   -0.12472800   -4.07378700
 H                  3.27517000   -1.28612000   -3.56961900
 C                  5.52708800    1.15427600   -4.30566500
 H                  5.08764500    3.26553900   -4.38318000
 H                  5.65650100   -0.99569600   -4.14387800
 H                  6.57579400    1.27956000   -4.56030300
 C                  2.35041300    1.03734100    1.53188800
 O                  2.17830600    1.35313500    0.27240600
 C                  2.21393700   -1.73095500   -0.62867800
 H                  3.07280900   -1.54120000   -1.26517200
 H                  1.45531100   -2.40030400   -1.03667600
 C                  2.28986700   -1.60446600    0.75285800
 H                  1.43347300   -1.98929500    1.30199900
 C                  3.25617600   -0.94349900    1.57794500
 C                  3.30381900    1.83396100    2.32688000
 C                  3.18602200    1.86486400    3.72750900
 C                  4.32398700    2.57364000    1.70488700
 C                  4.08142800    2.61193500    4.49278700
 H                  2.39158900    1.29786400    4.20578900
 C                  5.21878100    3.31508000    2.47309900
 H                  4.40469800    2.55398700    0.62411700
 C                  5.10242500    3.33456600    3.86783600
 H                  3.98217400    2.63205000    5.57482300
 H                  6.00962200    3.87922700    1.98584200
 H                  5.80260900    3.91365100    4.46412600
 H                  1.48175900    0.68169700    2.08754100
 H                 -0.12552600    2.66305400   -1.45656100
 H                  0.09566700    2.53408300    0.87625300
 O                 -1.36525800   -1.00265700   -2.52203200
 C                  4.64104100   -0.69705500    1.08477400
 C                  5.76128700   -1.02140600    1.87739900
 C                  4.89000900   -0.09558500   -0.16733800
 C                  7.06160600   -0.77029000    1.43682200
 H                  5.63032600   -1.48872600    2.84776300
 C                  6.18986100    0.15854800   -0.60458300
 H                  4.06081300    0.22933100   -0.78110000
 C                  7.28598700   -0.18031400    0.19148600
 H                  7.90130900   -1.04024500    2.07250100
 H                  6.33841500    0.63177800   -1.57107800
 H                  8.29870300    0.01570200   -0.15086900
 C                  3.13205100   -1.29834400    3.05651200
 H                  3.48877800   -2.32504200    3.23604300
 H                  3.75808000   -0.62419600    3.65398700
 O                  1.76169600   -1.18370300    3.46301600
 H                  1.68730500   -1.56511300    4.35284300

-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

