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

Cobalt tert-allyl 'E'

1 4
 Co                 1.04211600   -0.55441200   -1.04775000
 P                 -1.26355100   -0.43037300   -0.32219400
 P                  1.07998500    0.13505800   -3.39379500
 C                 -1.26112700    0.49364800    1.26356800
 C                 -1.73459300   -0.03826800    2.47131800
 C                 -0.63399200    1.75353100    1.26706800
 C                 -1.58691300    0.68223300    3.66030000
 H                 -2.21428700   -1.01141500    2.49205200
 C                 -0.49878800    2.47298200    2.45323700
 C                 -0.97237700    1.93607800    3.65462300
 H                 -1.95578900    0.26027000    4.59113000
 H                 -0.01510500    3.44574100    2.44071000
 H                 -0.85861100    2.49136800    4.58146800
 C                  0.42680700    1.84612100   -3.32657800
 C                 -0.38791400    2.39743000   -4.32421900
 C                  0.75830300    2.61779900   -2.20028300
 C                 -0.87748200    3.69810600   -4.18727200
 H                 -0.65063000    1.81155300   -5.19947900
 C                  0.27384400    3.91959900   -2.07061500
 C                 -0.55203900    4.45837300   -3.06141800
 H                 -1.51856900    4.11427500   -4.95933300
 H                  0.53727000    4.50822200   -1.19610000
 H                 -0.93994100    5.46780100   -2.95681400
 C                 -2.40994400    0.48716300   -1.41694200
 C                 -3.18738900    1.58219100   -1.01926000
 C                 -2.47281500    0.06800600   -2.75693000
 C                 -3.99968200    2.24612200   -1.94079100
 H                 -3.14943200    1.92312600    0.01039900
 C                 -3.28253000    0.71866100   -3.68472500
 C                 -4.04335700    1.81296400   -3.26736500
 H                 -4.59460500    3.09678700   -1.62240200
 H                 -3.31406000    0.38277100   -4.71507300
 H                 -4.67254800    2.32637200   -3.98884300
 C                 -2.11509600   -2.01998000   -0.01949800
 C                 -1.39713200   -3.21435000   -0.17023700
 C                 -3.47383200   -2.06754500    0.33316600
 C                 -2.02236500   -4.44391200    0.04817600
 H                 -0.35255900   -3.18349100   -0.46860500
 C                 -4.09500500   -3.29676900    0.55411000
 H                 -4.04159300   -1.14646600    0.43288700
 C                 -3.36965900   -4.48477400    0.41445600
 H                 -1.46015300   -5.36576800   -0.07256900
 H                 -5.14523500   -3.32856900    0.83054900
 H                 -3.85781300   -5.44060500    0.58403100
 C                  0.06721000   -0.72907200   -4.66954300
 C                 -1.21032100   -1.22095300   -4.34613900
 C                  0.54304500   -0.96013200   -5.97073100
 C                 -1.97042000   -1.94688100   -5.25967900
 C                 -0.21911200   -1.66990000   -6.90042100
 H                  1.52024500   -0.58804000   -6.25926700
 C                 -1.47231100   -2.17101400   -6.54414400
 H                 -2.94191100   -2.32188100   -4.95386800
 H                  0.17183500   -1.83432800   -7.90010800
 H                 -2.06373800   -2.73352600   -7.26049600
 C                  2.73407700    0.28172400   -4.17577700
 C                  3.24750800    1.50226700   -4.63567700
 C                  3.52873400   -0.87477200   -4.25355900
 C                  4.54189100    1.56371900   -5.15989000
 H                  2.64541800    2.40399100   -4.58557400
 C                  4.81646200   -0.81022700   -4.78440600
 H                  3.14676400   -1.82332200   -3.88779500
 C                  5.32732900    0.41137000   -5.23439600
 H                  4.93299200    2.51444200   -5.51164200
 H                  5.42259900   -1.71035700   -4.83673300
 H                  6.33410500    0.46383100   -5.63938700
 C                  4.28299600   -2.48523000   -1.36382300
 H                  5.00309100   -1.67447800   -1.33782100
 H                  4.54977100   -3.35282400   -1.96103900
 C                  3.12386700   -2.47144300   -0.66437600
 H                  2.51218600   -3.37416200   -0.71535500
 C                  2.54855400   -1.44349800    0.19854200
 H                  1.41224000    2.21509100   -1.43187600
 H                 -0.25207400    2.17175400    0.33907400
 O                 -1.70364600   -1.04282400   -3.06081100
 C                  3.10508700   -0.07705900    0.32845800
 C                  2.93459900    0.67915400    1.51981500
 C                  3.69959200    0.59469000   -0.77584700
 C                  3.31912400    2.01456600    1.58920900
 H                  2.52634600    0.20100700    2.40171900
 C                  4.08193300    1.93318200   -0.69689300
 H                  3.83475800    0.07044300   -1.71205600
 C                  3.89089200    2.65583400    0.48279100
 H                  3.17651600    2.55940600    2.51881400
 H                  4.51925100    2.41008900   -1.56997700
 H                  4.18815600    3.69888600    0.54462500
 C                  1.77918700   -1.99480100    1.38216700
 H                  1.03047400   -1.27221400    1.73868300
 H                  1.23634700   -2.89801700    1.07274900
 O                  2.70656000   -2.30579800    2.43467500
 H                  2.18284000   -2.59807800    3.20057300

-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

