%nprocshared=24
%mem=120GB
#p opt=(calcfc,modredundant,noeigentest,ts,maxstep=3) freq=NoRaman ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt TS (Z/eq => syn) DPEPhosIso1

1 4
 Co                 0.98584400    0.20485400   -0.60178100
 P                 -1.31980400    0.33555800    0.13989700
 P                  1.28742700    0.77568800   -2.91898100
 C                 -1.67745400    1.66973800    1.32990500
 C                 -2.86312900    1.69991800    2.08477000
 C                 -0.71230300    2.67334000    1.51068200
 C                 -3.08450800    2.73546600    2.99211300
 H                 -3.60326400    0.91300700    1.96914300
 C                 -0.93969200    3.70747100    2.42170700
 C                 -2.12518800    3.74031700    3.15908000
 H                 -4.00280900    2.75623800    3.57211700
 H                 -0.18697200    4.47858100    2.55942200
 H                 -2.29996200    4.54270000    3.87044600
 C                  0.22896900    2.17474900   -3.41726100
 C                 -0.12044900    2.41547500   -4.75495600
 C                 -0.26722900    3.00865900   -2.40417200
 C                 -0.95833300    3.48512200   -5.07011500
 H                  0.25212700    1.76555100   -5.54203800
 C                 -1.10575400    4.07698800   -2.72409000
 C                 -1.45155400    4.31395700   -4.05666700
 H                 -1.23167100    3.66929400   -6.10531500
 H                 -1.49539300    4.71242000   -1.93385600
 H                 -2.11047900    5.14078900   -4.30689200
 C                 -2.44402000    0.54063200   -1.28714700
 C                 -3.53887000    1.41528600   -1.29130400
 C                 -2.10739500   -0.11704800   -2.48409900
 C                 -4.27184300    1.63261900   -2.45801500
 H                 -3.80487700    1.94863500   -0.38487300
 C                 -2.82809300    0.09469500   -3.65682200
 C                 -3.91093500    0.97576000   -3.63562300
 H                 -5.11251300    2.31954400   -2.44819800
 H                 -2.54633400   -0.41179900   -4.57278600
 H                 -4.46910300    1.14870500   -4.55116000
 C                 -1.79062400   -1.21766200    0.99241000
 C                 -1.39484800   -1.39486100    2.32979200
 C                 -2.41721700   -2.27196100    0.31318200
 C                 -1.62754200   -2.60888300    2.97623600
 H                 -0.91192400   -0.58436400    2.86939600
 C                 -2.64456600   -3.48637700    0.96544100
 H                 -2.73165200   -2.15270600   -0.71868500
 C                 -2.24934100   -3.65893500    2.29394200
 H                 -1.32199700   -2.73404800    4.01132800
 H                 -3.13548200   -4.29644500    0.43320100
 H                 -2.42747600   -4.60492000    2.79748300
 C                  0.78106900   -0.64196600   -3.96101900
 C                 -0.35096800   -1.37292400   -3.56367500
 C                  1.48464100   -1.07230300   -5.09448400
 C                 -0.76764700   -2.50938600   -4.24775400
 C                  1.06604300   -2.20253200   -5.80011400
 H                  2.36825600   -0.53076700   -5.41671200
 C                 -0.05337100   -2.92193000   -5.37570700
 H                 -1.63948800   -3.05269200   -3.89745600
 H                  1.62050300   -2.52370900   -6.67670000
 H                 -0.37230200   -3.80691900   -5.91804200
 C                  3.00381400    1.18434100   -3.38999100
 C                  3.35631400    2.45205800   -3.87474900
 C                  4.00689000    0.22634300   -3.15852700
 C                  4.69706100    2.75409700   -4.12648600
 H                  2.59337200    3.20227000   -4.05660300
 C                  5.34194300    0.53242100   -3.41741700
 H                  3.74636800   -0.76064300   -2.78976000
 C                  5.68962800    1.79867500   -3.89882400
 H                  4.96265000    3.73805100   -4.50294800
 H                  6.10872800   -0.21596400   -3.23844600
 H                  6.73097600    2.03857600   -4.09474500
 C                  2.41147200    0.76197000    1.74003000
 O                  2.18158300    1.19365900    0.53188700
 C                  1.84581900   -1.82956900   -0.59593800
 H                  2.70825300   -1.73776100   -1.24769300
 H                  0.99161400   -2.36259000   -1.01209000
 C                  2.00252900   -1.81269500    0.78538400
 H                  1.14604400   -2.15998500    1.35952900
 C                  3.12141900   -1.29975700    1.51486000
 C                  3.28128900   -1.73697900    2.92901100
 C                  4.55552400   -1.89899200    3.50749900
 C                  2.16488000   -1.94996600    3.76705000
 C                  4.70718600   -2.25664200    4.84928900
 H                  5.45128000   -1.74812900    2.91393500
 C                  2.31563300   -2.30434600    5.10560600
 H                  1.16086500   -1.82537400    3.37553800
 C                  3.59055300   -2.46006200    5.66005500
 H                  5.70764200   -2.37307000    5.25807000
 H                  1.43161400   -2.45584800    5.72035800
 H                  3.70832900   -2.73514200    6.70451700
 C                  4.36757000   -1.01062500    0.69872500
 H                  4.82835743   -1.95586522    0.39740143
 H                  4.10828963   -0.48007926   -0.22439789
 O                  5.38830037   -0.30158592    1.41741641
 H                  6.04260257   -0.00073371    0.76505084
 C                  3.49519200    1.40894700    2.50655200
 C                  3.73669771    1.04575524    3.84221936
 C                  4.29363943    2.40080642    1.90826717
 C                  4.76138212    1.65805896    4.56361798
 H                  3.12292020    0.28201659    4.30957434
 C                  5.31503547    3.01051484    2.63234120
 H                  4.10061466    2.68062275    0.87750633
 C                  5.55365795    2.63927658    3.96132307
 H                  4.94114987    1.36762577    5.59506675
 H                  5.92738514    3.77614870    2.16333192
 H                  6.35178108    3.11612505    4.52402581
 H                  1.56027600    0.41784400    2.33654000
 H                 -0.01092800    2.80740200   -1.36675700
 H                  0.22327600    2.63164200    0.96028600
 O                 -1.02471100   -0.98483800   -2.40517000

B 66 73 B

-C -P -O -H 0
6-31g(d)
****
-Co 0
LANL2DZ
****

-Co 0
LANL2DZ

