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

Cobalt - PantiH Col after proton transfer

1 4
 Co                 1.14678100    0.22859900   -0.57973700
 P                 -1.25043300    0.03607600    0.08746800
 P                  1.30602800    0.53484600   -3.04326200
 C                 -1.51856600    0.83477300    1.69908400
 C                 -2.38499400    0.33032200    2.67941500
 C                 -0.79576500    2.01084200    1.94403400
 C                 -2.51627000    1.00673900    3.89371800
 H                 -2.94352600   -0.58368200    2.50308500
 C                 -0.93805900    2.69041300    3.15187300
 C                 -1.79674200    2.18202500    4.13102800
 H                 -3.17839800    0.61205400    4.65890200
 H                 -0.36652400    3.59503600    3.33660000
 H                 -1.89629100    2.69475800    5.08304600
 C                  0.46995100    2.12006400   -3.40638000
 C                  0.12606800    2.48340200   -4.71975600
 C                  0.09731500    2.95015100   -2.33938000
 C                 -0.55923600    3.67387900   -4.95687100
 H                  0.38274600    1.83210500   -5.55032500
 C                 -0.60108900    4.13391900   -2.57949800
 C                 -0.92484600    4.49805400   -3.88772600
 H                 -0.82018200    3.95151400   -5.97407500
 H                 -0.89404500    4.76469900   -1.74670300
 H                 -1.47189400    5.41786400   -4.07435200
 C                 -2.36673100    0.85162800   -1.09471000
 C                 -3.24185100    1.89701100   -0.78111500
 C                 -2.24258100    0.44349600   -2.43190500
 C                 -3.96476000    2.52446000   -1.79783100
 H                 -3.34797800    2.22379700    0.24861300
 C                 -2.95137300    1.05880900   -3.45675200
 C                 -3.81178300    2.10942900   -3.12388100
 H                 -4.64213900    3.33741900   -1.55577900
 H                 -2.82861500    0.73635300   -4.48455900
 H                 -4.36600300    2.60605200   -3.91481000
 C                 -1.80028700   -1.70236400    0.26756400
 C                 -1.07678000   -2.54927200    1.12520100
 C                 -2.90264400   -2.21303800   -0.43326100
 C                 -1.44505700   -3.88706600    1.26827000
 H                 -0.24321100   -2.17184400    1.70741200
 C                 -3.26432000   -3.55381300   -0.28858800
 H                 -3.48472800   -1.57152700   -1.08629400
 C                 -2.53490200   -4.39407000    0.55577500
 H                 -0.88107800   -4.52888500    1.93914000
 H                 -4.12075000   -3.93909600   -0.83480000
 H                 -2.81807900   -5.43727000    0.66417500
 C                  0.43459800   -0.65172500   -4.14593300
 C                 -0.87656300   -1.02147200   -3.81548600
 C                  0.98424800   -1.15199600   -5.33501200
 C                 -1.63419300   -1.86360500   -4.62157000
 C                  0.23246500   -1.99347400   -6.15854800
 H                  1.99548900   -0.88356200   -5.62134000
 C                 -1.07209200   -2.34668800   -5.80558700
 H                 -2.63869600   -2.13564800   -4.31393700
 H                  0.67002700   -2.37388500   -7.07658700
 H                 -1.65227900   -3.00529400   -6.44489000
 C                  2.99076800    0.58189500   -3.74485500
 C                  3.41334200    1.56672300   -4.64848000
 C                  3.86276400   -0.46235500   -3.39447700
 C                  4.69704300    1.50525600   -5.19411000
 H                  2.75512600    2.38515500   -4.91935600
 C                  5.14284600   -0.52058900   -3.94604600
 H                  3.54123200   -1.23483000   -2.69996500
 C                  5.56198800    0.46535800   -4.84465100
 H                  5.02076400    2.27320300   -5.89088700
 H                  5.81164900   -1.33037300   -3.67000500
 H                  6.56037600    0.42242100   -5.27036500
 C                  2.60324300    1.39986400    1.72698500
 O                  2.31618200    1.63781700    0.31459700
 C                  2.42520600   -1.80159300    0.14301700
 H                  3.33847400   -1.87437600   -0.43898900
 H                  1.61920300   -2.48777000   -0.11288700
 C                  2.29972800   -0.99593400    1.22175500
 H                  1.35490500   -1.03058500    1.76559800
 C                  3.26862200   -0.02359500    1.87396200
 C                  3.36900200    2.54548300    2.34516400
 C                  2.89639900    3.08567100    3.54926500
 C                  4.52323800    3.08618500    1.76145800
 C                  3.55905300    4.15621800    4.15425800
 H                  2.02234500    2.65628500    4.02990400
 C                  5.17697100    4.16315100    2.35900500
 H                  4.91021500    2.66674700    0.84219200
 C                  4.69553900    4.70343200    3.55555500
 H                  3.18214100    4.55806100    5.09064900
 H                  6.06500300    4.57902300    1.89030200
 H                  5.20680200    5.54268100    4.01968700
 H                  1.64152400    1.32173900    2.23602300
 H                  0.33258300    2.67101600   -1.31445800
 H                 -0.11221100    2.37619700    1.18628600
 O                 -1.36119700   -0.60429200   -2.58769800
 C                  4.69153800   -0.04260200    1.32165100
 C                  5.81083100   -0.12461800    2.16582200
 C                  4.92663000    0.12614300   -0.05316100
 C                  7.10842400   -0.03749100    1.65497500
 H                  5.69184700   -0.23916600    3.23642000
 C                  6.21990900    0.21985300   -0.56701200
 H                  4.08917900    0.22103900   -0.73025300
 C                  7.32111200    0.13942300    0.28742100
 H                  7.95296200   -0.09735200    2.33613400
 H                  6.35946400    0.36698100   -1.63393000
 H                  8.33060400    0.21701900   -0.10717400
 C                  3.21743200   -0.37213100    3.40312600
 H                  3.71614300   -1.34081300    3.54655600
 H                  3.78078700    0.38455900    3.95938600
 O                  1.88042000   -0.43718400    3.85203500
 H                  1.78571700    0.10576100    4.67304300
 H                  2.46669800    2.62844300   -0.00269200
 C                  3.52165200    4.24425500   -1.69045000
 C                  3.51710400    5.39766100   -2.47577200
 C                  2.62048700    6.43419300   -2.20034900
 C                  1.77404200    6.26970800   -1.10037100
 C                  1.80212900    5.08658900   -0.36309700
 H                  4.22178800    5.48431300   -3.29768100
 H                  1.07690500    7.05464300   -0.82202100
 C                  0.84575400    4.86792400    0.77438000
 H                  0.50856100    5.82035100    1.19335100
 H                 -0.04399700    4.33249200    0.42269500
 H                  1.30673300    4.28167300    1.57357900
 C                  2.54690100    7.66499900   -3.06185500
 H                  1.75570800    7.54911500   -3.81509400
 H                  2.30373600    8.55343300   -2.46940300
 H                  3.48656100    7.84285700   -3.59426200
 C                  4.53828200    3.16120600   -1.91630800
 H                  4.96408500    3.21796900   -2.91967000
 H                  5.36008200    3.26472200   -1.19778200
 H                  4.10483300    2.17072700   -1.77918900
 N                  2.64656400    4.07935900   -0.67338400
 Cl                 1.55058800    1.19693500    6.47890200

-C -H 0
cc-pvtz
****
-O -N -P -Cl 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

