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

Cobalt DPEPhos Cl2

0 4
 Co                 1.01639000    0.15073700   -0.33654300
 P                 -1.38428700    0.29305800    0.18807500
 P                  1.35240900    0.65672700   -2.69486700
 C                 -1.92080600    1.56538500    1.38987200
 C                 -3.11015500    1.43236500    2.12545800
 C                 -1.13800200    2.72000800    1.54063000
 C                 -3.51441500    2.45037400    2.98979100
 H                 -3.71854700    0.53858300    2.02292700
 C                 -1.54909800    3.73694900    2.40475400
 C                 -2.73710700    3.60461400    3.12749600
 H                 -4.43544000    2.34144900    3.55605100
 H                 -0.93555200    4.62642700    2.51886700
 H                 -3.05415700    4.39509400    3.80243000
 C                  0.42755200    2.14389400   -3.20893300
 C                 -0.04913000    2.34296200   -4.51259500
 C                  0.17815700    3.10819600   -2.21959300
 C                 -0.76328300    3.50200800   -4.82124500
 H                  0.12610400    1.59203200   -5.27780900
 C                 -0.53631500    4.26446500   -2.53283900
 C                 -1.00772400    4.46110800   -3.83379400
 H                 -1.13503800    3.65254600   -5.83108100
 H                 -0.73169000    5.00332200   -1.76061300
 H                 -1.57138200    5.35767800   -4.07711300
 C                 -2.37415900    0.64124200   -1.31489400
 C                 -3.37195600    1.62286200   -1.37980700
 C                 -2.06284700   -0.07288000   -2.48501800
 C                 -4.03638600    1.88712700   -2.57862100
 H                 -3.62189900    2.19310700   -0.49136700
 C                 -2.71989800    0.17960800   -3.68748400
 C                 -3.70730500    1.16567700   -3.72716100
 H                 -4.80208700    2.65627400   -2.61375300
 H                 -2.45851700   -0.37818100   -4.57966200
 H                 -4.21606400    1.36871000   -4.66528500
 C                 -2.03190900   -1.28902900    0.83912400
 C                 -1.24414200   -1.98439800    1.76915100
 C                 -3.28081800   -1.80340400    0.46188900
 C                 -1.70929300   -3.17588100    2.32605700
 H                 -0.26419600   -1.60303100    2.04133900
 C                 -3.73815900   -3.00060000    1.01671700
 H                 -3.89414900   -1.27473800   -0.26191700
 C                 -2.95543700   -3.68553300    1.94989400
 H                 -1.09348100   -3.71087500    3.04368700
 H                 -4.70544700   -3.39655200    0.71900500
 H                 -3.31317900   -4.61785600    2.37861400
 C                  0.82000300   -0.70861300   -3.79514900
 C                 -0.34495500   -1.42201400   -3.46760000
 C                  1.57103300   -1.13930500   -4.89829800
 C                 -0.74766500   -2.53887000   -4.19203400
 C                  1.16648200   -2.24782000   -5.64486600
 H                  2.48272900   -0.61412900   -5.16494600
 C                  0.01349700   -2.95058400   -5.28871600
 H                 -1.64551300   -3.06970400   -3.89171900
 H                  1.76023300   -2.56779500   -6.49604100
 H                 -0.29449500   -3.82196400   -5.85908600
 C                  3.10809800    0.94831100   -3.10571300
 C                  3.52036600    1.88086000   -4.06884900
 C                  4.06582200    0.19804300   -2.40364300
 C                  4.88101700    2.05293300   -4.33172600
 H                  2.78659500    2.47293000   -4.60772100
 C                  5.42305100    0.37132900   -2.67529200
 H                  3.74588300   -0.51356100   -1.64663400
 C                  5.83157700    1.29888400   -3.63794900
 H                  5.19784500    2.77807700   -5.07641300
 H                  6.15974500   -0.21042100   -2.12816900
 H                  6.88960500    1.43853800   -3.84302300
 H                  0.54356100    2.94620800   -1.20848500
 H                 -0.19952500    2.81337600    1.00379200
 O                 -1.07990200   -1.03863800   -2.35036700
 Cl                 1.75712700   -2.06054700   -0.19140300
 Cl                 2.33801700    1.67516400    0.85945400

-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

