%nprocshared=8
%mem=20GB
%chk=NiP2_PMe2Ph_r2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP2 PMe2Ph from CCDC COMGOC restart2

0 1
 Ni                 2.92241100    7.11859900    5.19863800
 P                  3.47235300    5.05218800    5.30225500
 P                  2.40999600    9.18799300    5.00635800
 C                  2.11340800    3.83268800    5.01141200
 C                  2.32833800    2.44477700    5.01571100
 H                  3.32405800    2.04670600    5.19499900
 C                  1.27041100    1.56232400    4.79070400
 H                  1.44994400    0.49012600    4.79674500
 C                 -0.01768100    2.05566300    4.55728500
 H                 -0.84021400    1.36703600    4.38190200
 C                 -0.24309100    3.43400300    4.54980300
 H                 -1.24185700    3.82310600    4.36866100
 C                  0.81737400    4.31589400    4.77552800
 H                  0.65178300    5.39162200    4.77119100
 C                  4.21624900    4.43587200    6.88614000
 H                  3.49925300    4.56974200    7.70273900
 H                  5.10810500    5.03064700    7.11204500
 H                  4.49844100    3.37864200    6.82494500
 C                  4.76298600    4.49912500    4.08951200
 H                  5.66612400    5.10065000    4.24023900
 H                  4.40248200    4.67022500    3.07013300
 H                  5.01517600    3.43931400    4.20944800
 C                  3.83168800   10.35892800    4.84879700
 C                  3.65586400   11.74603700    4.71739000
 H                  2.65526400   12.17093400    4.70650000
 C                  4.75923800   12.59286600    4.59918200
 H                  4.61005900   13.66494600    4.49808800
 C                  6.05430600   12.06388800    4.61090400
 H                  6.91236200   12.72481400    4.51901000
 C                  6.24110700   10.68584400    4.74103300
 H                  7.24509300   10.26925700    4.75062900
 C                  5.13512600    9.83966600    4.85908900
 H                  5.26999500    8.76438200    4.96032200
 C                  1.41358700    9.95775500    6.36900800
 H                  0.47799100    9.39765500    6.47613900
 H                  1.17894100   11.00892900    6.16680900
 H                  1.96654800    9.88717000    7.31131800
 C                  1.37048500    9.64012100    3.53769000
 H                  0.43129400    9.07790900    3.58412100
 H                  1.89456300    9.35605500    2.61936600
 H                  1.14435600   10.71207600    3.50680400

 Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
P C H 0
6-311+G(d,p)
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450



