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

Isomerization of double bond TS1 (double bond facing Co)

1 4
 Co                 1.03042200   -0.38377000   -0.88625600
 P                 -1.32502100   -0.37755600   -0.31391600
 P                  1.15085400    0.20423800   -3.30559300
 C                 -1.45302900    0.45790300    1.31179600
 C                 -2.07550700   -0.11295100    2.42982300
 C                 -0.79258400    1.69388900    1.44296700
 C                 -2.03996500    0.54634500    3.66179100
 H                 -2.58184100   -1.06952200    2.34624700
 C                 -0.76997000    2.35319300    2.67130300
 C                 -1.38999900    1.77627300    3.78489800
 H                 -2.52166500    0.09550100    4.52508000
 H                 -0.26243800    3.30961000    2.76220000
 H                 -1.36357200    2.28383500    4.74508700
 C                  0.48972700    1.90902000   -3.14894400
 C                 -0.45860800    2.46504100   -4.01591000
 C                  0.93114400    2.65305000   -2.03960100
 C                 -0.97548500    3.73832400   -3.76259700
 H                 -0.80698200    1.90473800   -4.87734100
 C                  0.42170100    3.92813400   -1.79605700
 C                 -0.54183000    4.46839900   -2.65376300
 H                 -1.72237000    4.15575800   -4.43184800
 H                  0.77163800    4.49404900   -0.93702900
 H                 -0.95170300    5.45539600   -2.45870600
 C                 -2.50887500    0.48810100   -1.40324400
 C                 -3.36855800    1.51211500   -0.98763700
 C                 -2.50831900    0.11166500   -2.75702100
 C                 -4.20537200    2.14806600   -1.90717100
 H                 -3.37762000    1.81649900    0.05429500
 C                 -3.34249400    0.73345100   -3.68265300
 C                 -4.18868400    1.75649200   -3.24726000
 H                 -4.86742300    2.94246700   -1.57636000
 H                 -3.32756000    0.43456300   -4.72434700
 H                 -4.83810100    2.24699700   -3.96675900
 C                 -2.00875100   -2.06182300   -0.11789600
 C                 -1.11876800   -3.14615300   -0.09269100
 C                 -3.38914200   -2.29430200   -0.01093100
 C                 -1.60121300   -4.44820900    0.05242200
 H                 -0.05010000   -2.97748100   -0.19784400
 C                 -3.86710300   -3.59743100    0.13480800
 H                 -4.08626900   -1.46142900   -0.04618300
 C                 -2.97490200   -4.67409100    0.16823600
 H                 -0.90465500   -5.28205500    0.06779900
 H                 -4.93600700   -3.77361600    0.21770600
 H                 -3.35157400   -5.68740300    0.27743500
 C                  0.15144500   -0.60339000   -4.62776300
 C                 -1.14162200   -1.07820800   -4.34773500
 C                  0.65209300   -0.80542300   -5.92459300
 C                 -1.89580400   -1.76354200   -5.29717600
 C                 -0.10413200   -1.47008300   -6.89132500
 H                  1.64235500   -0.44545600   -6.18134400
 C                 -1.37435100   -1.95663800   -6.57733700
 H                 -2.87901800   -2.13286400   -5.02371300
 H                  0.30501000   -1.61118200   -7.88727300
 H                 -1.96016500   -2.48589900   -7.32300900
 C                  2.80014000    0.39789600   -4.08320400
 C                  3.26843300    1.63059800   -4.55690300
 C                  3.62483000   -0.73603300   -4.17300600
 C                  4.55113300    1.72958400   -5.10247100
 H                  2.64095900    2.51427300   -4.49819700
 C                  4.90080600   -0.63493400   -4.72590100
 H                  3.27376000   -1.69570100   -3.80171700
 C                  5.36878400    0.60060300   -5.18654900
 H                  4.90826000    2.69060400   -5.46234700
 H                  5.53252200   -1.51653500   -4.78895900
 H                  6.36644800    0.68091300   -5.60925000
 C                  2.53637400   -3.19943000   -1.32151600
 H                  1.76488300   -2.76685000   -1.95576800
 H                  2.95440600   -4.15013900   -1.64601500
 C                  2.94806300   -2.59573800   -0.20225400
 H                  3.72071400   -3.08112200    0.40111200
 C                  2.41920300   -1.30539300    0.34056800
 H                  1.68474700    2.24011600   -1.37090700
 H                 -0.30130300    2.13944700    0.58029100
 O                 -1.64300300   -0.92304000   -3.06378700
 C                  3.24456800   -0.09268400    0.13744400
 C                  3.07706600    1.07486700    0.93688800
 C                  4.15300200   -0.00174800   -0.94865300
 C                  3.75206600    2.25465700    0.63808200
 H                  2.42135600    1.04766600    1.80002000
 C                  4.82702100    1.18168800   -1.23853600
 H                  4.31315300   -0.87488800   -1.56926700
 C                  4.62617200    2.32224200   -0.45519100
 H                  3.60306900    3.12781300    1.26850500
 H                  5.50154600    1.21310400   -2.08969200
 H                  5.14900400    3.24664800   -0.68368900
 C                  1.77530800   -1.46915800    1.70687300
 H                  1.11819000   -0.61637500    1.93892700
 H                  1.13800300   -2.36378300    1.69643400
 O                  2.80556500   -1.59496900    2.69875200
 H                  2.36837800   -1.76856900    3.54976300

-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

