%nprocshared=8
%mem=20GB
%chk=NiP3_PMePh2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP3 PMePh2 from CCDC QOVXAA

0 1
 Ni                 8.95690100   10.55166600    3.71532900
 P                  9.90260700   10.75027500    1.79241700
 C                  8.66182700    9.90016100    0.71748400
 C                  7.48228000   10.57100500    0.34924700
 H                  7.36049700   11.62453800    0.58287400
 C                  6.44941500    9.89400100   -0.30294400
 H                  5.54456100   10.43042600   -0.57788100
 C                  6.57503600    8.53276600   -0.59668600
 H                  5.76898000    8.00456500   -1.09915400
 C                  7.74619100    7.85739700   -0.24124900
 H                  7.85512300    6.79936000   -0.46658000
 C                  8.77969100    8.53376500    0.41010100
 H                  9.67773100    7.99322900    0.69208600
 C                 11.47935000    9.87655900    1.37160200
 C                 12.21113600    9.29576800    2.41582700
 H                 11.83158100    9.37301600    3.43045100
 C                 13.39747300    8.60295200    2.15802000
 H                 13.94583800    8.14913100    2.97869200
 C                 13.86204700    8.48097900    0.84716000
 H                 14.78091200    7.93737400    0.64209100
 C                 13.13851600    9.05455500   -0.20481400
 H                 13.49469800    8.95733600   -1.22747500
 C                 11.95593300    9.74794900    0.05585500
 H                 11.39354100   10.17560400   -0.77049200
 C                 10.16056100   12.36692800    0.90612000
 H                 10.40528300   12.24007300   -0.15405300
 H                 10.97971400   12.90273100    1.39839900
 H                  9.25685400   12.97720400    0.99710400
 P                  7.44597800   11.91802300    4.42499000
 C                  6.76683200   11.55555900    6.10786900
 C                  7.35127200   12.11038900    7.25913200
 H                  8.12332900   12.86931100    7.16089400
 C                  6.95253600   11.69920800    8.53249300
 H                  7.41520400   12.14345700    9.41053200
 C                  5.96432000   10.72094600    8.68038800
 H                  5.65685700   10.39839200    9.67174300
 C                  5.37617500   10.16114100    7.54278100
 H                  4.61072800    9.39559400    7.64282300
 C                  5.77390300   10.57321900    6.26901500
 H                  5.31953500   10.10683400    5.40008900
 C                  7.83900700   13.72130500    4.54925900
 C                  6.91053600   14.67693800    4.99371900
 H                  5.92093800   14.36242800    5.31610700
 C                  7.25247000   16.02923900    5.03573800
 H                  6.52564200   16.76115200    5.37935600
 C                  8.52942300   16.44295400    4.63891600
 H                  8.79381700   17.49682700    4.67261600
 C                  9.46252400   15.49972100    4.20289500
 H                 10.45694300   15.81534500    3.89715400
 C                  9.11674800   14.14576000    4.15891800
 H                  9.83290000   13.40115500    3.81757500
 C                  5.89616100   11.95461400    3.39852100
 H                  5.08737300   12.51462400    3.88039200
 H                  5.56254600   10.93203700    3.20148800
 H                  6.13782000   12.42280100    2.43985500
 P                  8.94024800    8.69131700    4.83412000
 C                 10.10321700    7.31188900    4.41387100
 C                 11.28554100    7.09996000    5.14207000
 H                 11.48730900    7.67734800    6.04026500
 C                 12.22549700    6.15492900    4.71960900
 H                 13.13459900    6.00577600    5.29738100
 C                 12.00066700    5.40602300    3.56232700
 H                 12.73358000    4.67497400    3.23132900
 C                 10.82420900    5.60488900    2.83266600
 H                 10.63631000    5.02475200    1.93237100
 C                  9.88734900    6.54852500    3.25349800
 H                  8.98219900    6.69858400    2.67199000
 C                  7.29046700    7.87855700    4.60966700
 C                  6.58159900    8.14374200    3.42548800
 H                  7.02261100    8.79272700    2.67453500
 C                  5.31334600    7.59783400    3.21473300
 H                  4.78420800    7.81024400    2.28928600
 C                  4.72760900    6.79189400    4.19519100
 H                  3.73591000    6.37475000    4.03957700
 C                  5.42237200    6.52489200    5.37869100
 H                  4.97176200    5.89936600    6.14533100
 C                  6.69741300    7.05902500    5.58190700
 H                  7.22117200    6.84029300    6.50786700
 C                  9.10770000    8.78321200    6.67987500
 H                  9.21766700    7.80301200    7.15535800
 H                  8.22106600    9.28307900    7.07873700
 H                  9.97866000    9.39785100    6.92725200

 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



