%nprocshared=8
%mem=20GB
%chk=NiP1_PMe2Ph_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP4 PMe2Ph from CCDC COMGOC

0 1
 Ni                 3.64952100    7.12531700    5.00244100
 P                  3.41747500    5.11515900    5.25861700
 C                  2.50041500    4.21075400    3.92761400
 C                  2.24237300    2.83206200    4.00590600
 H                  2.58070100    2.26020700    4.86635100
 C                  1.55079100    2.18047800    2.98316600
 H                  1.35592300    1.11348400    3.05667000
 C                  1.10918500    2.89760500    1.86640400
 H                  0.57117600    2.38864500    1.07077800
 C                  1.36195300    4.26833000    1.77702400
 H                  1.02235200    4.83123900    0.91130500
 C                  2.05274500    4.91888500    2.80286100
 H                  2.25421400    5.98640500    2.74311300
 C                  2.51599100    4.58407600    6.79081300
 H                  1.50187400    4.99570400    6.77850700
 H                  3.04140400    4.98493300    7.66408300
 H                  2.46104400    3.49294700    6.87634200
 C                  4.97271200    4.11402600    5.40575700
 H                  5.55908800    4.49693900    6.24767900
 H                  5.56528100    4.22584500    4.49240400
 H                  4.75977500    3.05136700    5.56956000

 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



