%nprocshared=24
%mem=100GB
%chk=NiP4_PPh3_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP4 PPh3 built from PMePh2 struct CCDC COMGOC

0 1
 Ni                 9.57524700   10.55790800    4.18916900
 P                  9.74169400   10.45242400    1.90715400
 C                  8.53392100    9.40000600    0.95056500
 C                  7.20132900    9.82337500    0.79988600
 H                  6.89640200   10.78685300    1.18440400
 C                  6.25769000    9.02256900    0.15706600
 H                  5.23780900    9.38327400    0.05198800
 C                  6.62110800    7.76800900   -0.34081200
 H                  5.88574300    7.13831900   -0.83494300
 C                  7.94071300    7.33516500   -0.20063300
 H                  8.24142800    6.36431300   -0.58689500
 C                  8.88900800    8.14462200    0.43205600
 H                  9.90641300    7.78320700    0.52467500
 C                 11.31920400    9.80690200    1.15607700
 C                 12.01138800    8.80919800    1.85456500
 H                 11.63893000    8.48367200    2.81665400
 C                 13.18271600    8.25121600    1.33802400
 H                 13.69565400    7.47460600    1.89848700
 C                 13.69371800    8.70529500    0.12048500
 H                 14.61294100    8.28491400   -0.27949400
 C                 13.01786800    9.70955000   -0.58044200
 H                 13.41079600   10.07142800   -1.52749400
 C                 11.83410600   10.24965300   -0.07302000
 H                 11.31931900   11.02273100   -0.63442700
 P                  7.90869500   12.08454900    4.60375300
 C                  6.97656700   11.91024700    6.22232200
 C                  6.88228000   12.93310200    7.18269500
 H                  7.31152800   13.90944800    6.99003300
 C                  6.25293900   12.71091800    8.41127100
 H                  6.20299300   13.51871200    9.13745000
 C                  5.69101900   11.46719100    8.70628200
 H                  5.20030800   11.29806500    9.66121000
 C                  5.77500000   10.44155000    7.76225400
 H                  5.35677800    9.46056600    7.97308000
 C                  6.42212000   10.66020000    6.54598900
 H                  6.51146000    9.83628500    5.85189400
 C                  8.32641100   13.90442000    4.67465900
 C                  7.34002800   14.90812400    4.64396400
 H                  6.29121900   14.63589600    4.57576000
 C                  7.69125200   16.25713400    4.69820000
 H                  6.91390600   17.01658900    4.66932800
 C                  9.03637500   16.63238700    4.78842300
 H                  9.30839800   17.68423300    4.82330300
 C                 10.02332200   15.64725600    4.83195300
 H                 11.07418100   15.91689600    4.89522900
 C                  9.66225200   14.29892500    4.77700300
 H                 10.43170300   13.54238500    4.79555600
 P                  9.10187700    8.45462600    4.94328600
 C                  9.97374500    7.02050600    4.13351700
 C                 11.29676700    6.69449900    4.48063700
 H                 11.78736300    7.22239400    5.28677400
 C                 11.99370800    5.69473800    3.80103500
 H                 13.01383200    5.46341200    4.09634500
 C                 11.38744000    5.00530500    2.74726100
 H                 11.93141100    4.23191500    2.21113600
 C                 10.07393500    5.31864000    2.39286200
 H                  9.58689700    4.79020600    1.57700700
 C                  9.37210600    6.31123100    3.08184400
 H                  8.35406600    6.53522500    2.78507200
 C                  7.35442200    7.82605500    4.79261100
 C                  6.56590400    8.35981700    3.76640200
 H                  6.97809400    9.14523600    3.14652200
 C                  5.26033200    7.91190500    3.55412700
 H                  4.67316800    8.34023900    2.74676800
 C                  4.71535900    6.93488700    4.38907000
 H                  3.69509800    6.59157500    4.23789500
 C                  5.48825400    6.40381100    5.42733500
 H                  5.06929500    5.64623500    6.08514700
 C                  6.80075000    6.83822300    5.62322200
 H                  7.38609000    6.40840700    6.42979600
 P                 11.56165600   11.11721200    5.21215000
 C                 11.52704000   11.88361800    6.91666400
 C                 10.32341100   12.37309000    7.42892500
 H                  9.42534600   12.28275000    6.83693400
 C                 10.25259300   12.95785500    8.69588900
 H                  9.29559600   13.31534500    9.06655500
 C                 11.40401800   13.06460100    9.47616200
 H                 11.35749600   13.51271700   10.46539100
 C                 12.62186100   12.58935700    8.97656200
 H                 13.52615800   12.67256100    9.57408400
 C                 12.68301500   12.00708700    7.71052800
 H                 13.63676100   11.64539500    7.33847100
 C                 12.66811500   12.35812200    4.34003800
 C                 13.06095000   13.58249100    4.91042000
 H                 12.78088300   13.82963500    5.92754100
 C                 13.79818100   14.51607000    4.17588100
 H                 14.07985100   15.45699100    4.64231800
 C                 14.17153800   14.24704500    2.85766100
 H                 14.74458300   14.97470400    2.28901000
 C                 13.79044500   13.03563700    2.27702600
 H                 14.05691600   12.80788800    1.24815700
 C                 13.03894800   12.11417200    3.00653800
 H                 12.71691100   11.20727900    2.51521500
 C                 12.77470400    9.73859800    5.57844900
 C                 12.67234200    9.02908000    6.79089700
 C                 13.75503100    9.32878900    4.66145700
 C                 13.51946400    7.95640400    7.07364600
 H                 11.93121800    9.31088900    7.52856400
 C                 14.59671400    8.24846800    4.93965300
 H                 13.88064100    9.84720100    3.72003100
 C                 14.48520700    7.55562100    6.14672900
 H                 13.41195800    7.43014800    8.01849700
 H                 15.34521500    7.95533000    4.20773800
 H                 15.14255800    6.71773000    6.36374200
 C                  9.42454400    8.14170800    6.74553100
 C                  9.81648700    6.91297100    7.30148200
 C                  9.25062700    9.23622200    7.60303200
 C                 10.05284500    6.79781600    8.67384600
 H                  9.95408600    6.04395800    6.66655900
 C                  9.47351700    9.12357200    8.97579100
 H                  8.96115300   10.18715200    7.17898200
 C                  9.88614500    7.90244800    9.51498000
 H                 10.36998200    5.84266000    9.08503900
 H                  9.34460200    9.99467800    9.61259800
 H                 10.07844000    7.81088800   10.58091500
 C                  6.48936900   12.19593500    3.38722700
 C                  6.61037100   13.02592700    2.25580600
 C                  5.32206000   11.42690900    3.51417200
 C                  5.60321100   13.08143200    1.29112500
 H                  7.49205900   13.64053000    2.12127300
 C                  4.31812100   11.47405100    2.54302800
 H                  5.17790400   10.78253500    4.37190800
 C                  4.45220500   12.30056100    1.42550500
 H                  5.72903500   13.73136000    0.42922900
 H                  3.42636100   10.86521600    2.66981000
 H                  3.66982700   12.33878100    0.67203500
 C                  9.59224400   12.08407300    1.03130000
 C                 10.12815600   13.19390900    1.69870100
 C                  8.99379900   12.28302700   -0.22298500
 C                 10.05685300   14.47352900    1.14776400
 H                 10.58464800   13.04774900    2.66746700
 C                  8.90993300   13.56457300   -0.77411100
 H                  8.57724000   11.44364000   -0.76962400
 C                  9.43619100   14.66432600   -0.08962700
 H                 10.46668600   15.31676300    1.69713400
 H                  8.42976200   13.70243600   -1.73979100
 H                  9.36191000   15.66068600   -0.51782500

 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



