%nprocshared=12
%mem=20GB
%chk=NiP3_eta2_PMePh2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

[Ni(PMePh2)3(eta2-PhI)]

0 1
 Ni                 9.04923100   10.20978200    3.67887300
 P                  9.98827100    8.32627800    3.17714500
 C                  8.57157600    7.26872400    2.62356400
 C                  7.91661900    7.63090000    1.43129600
 H                  8.30874800    8.44661000    0.82992200
 C                  6.75413400    6.97580600    1.02412600
 H                  6.26337400    7.27272200    0.10054500
 C                  6.21527600    5.94909200    1.80751700
 H                  5.30478500    5.44353400    1.49676600
 C                  6.85773700    5.57888000    2.99101900
 H                  6.44874800    4.78166300    3.60692100
 C                  8.02734700    6.23020200    3.39475200
 H                  8.50799600    5.93470000    4.32132700
 C                 10.80532800    7.33522500    4.51081100
 C                 11.01768200    7.96515900    5.74395500
 H                 10.68944200    8.99062500    5.86975200
 C                 11.63762300    7.29054600    6.79794200
 H                 11.78943500    7.80051300    7.74496900
 C                 12.04896600    5.96701900    6.62976700
 H                 12.52642300    5.43473500    7.44873000
 C                 11.84241500    5.32436500    5.40366500
 H                 12.15841900    4.29262100    5.26963700
 C                 11.22964700    6.00523800    4.35007700
 H                 11.06626800    5.49097000    3.40627400
 C                 11.18765000    8.03686400    1.77884300
 H                 11.42885000    6.97645600    1.64773800
 H                 12.10932700    8.58955700    1.98542400
 H                 10.75477700    8.41505700    0.84782200
 P                  8.38601300   11.73082900    2.29075000
 C                  7.86668600   13.29304100    3.13344900
 C                  8.85105000   14.17331800    3.62054200
 H                  9.89683600   14.00190300    3.37799600
 C                  8.50598000   15.26615200    4.41506300
 H                  9.28251200   15.93513200    4.77788100
 C                  7.16666300   15.49935800    4.74796400
 H                  6.89738100   16.34677600    5.37287100
 C                  6.18019500   14.63452700    4.26977800
 H                  5.13617500   14.80456000    4.52147000
 C                  6.52569800   13.54214600    3.46781300
 H                  5.74048100   12.87777700    3.12172800
 C                  9.46484600   12.38235000    0.92430700
 C                  9.19719600   13.58067500    0.24282200
 H                  8.34947900   14.19381700    0.53824000
 C                 10.01683400   13.99710800   -0.80808500
 H                  9.80092300   14.92844600   -1.32598000
 C                 11.11364400   13.21939000   -1.19538600
 H                 11.75166700   13.54671000   -2.01231600
 C                 11.38756100   12.02460400   -0.52573300
 H                 12.24111200   11.41711800   -0.81699900
 C                 10.56864200   11.61367200    0.52967900
 H                 10.78860400   10.69979700    1.07263500
 C                  6.88162700   11.30376900    1.28568700
 H                  6.50846500   12.16966600    0.72778200
 H                  6.09078700   10.90929400    1.92784800
 H                  7.16398100   10.51886900    0.57751600
 P                  7.89934200   10.37870700    5.52668400
 C                  8.00635100    9.06598800    6.83727500
 C                  8.61838700    9.28435900    8.08072400
 H                  8.96158100   10.27465700    8.35895600
 C                  8.81913700    8.22740600    8.97501500
 H                  9.30678100    8.41837000    9.92818700
 C                  8.40078500    6.93648400    8.64858500
 H                  8.56173300    6.11527500    9.34207600
 C                  7.77034900    6.71062500    7.42030600
 H                  7.43357100    5.71138000    7.15459700
 C                  7.58114600    7.76236300    6.52558000
 H                  7.10526300    7.56444800    5.57071000
 C                  6.10078500   10.28403300    5.09139800
 C                  5.72931900    9.40176000    4.06124400
 H                  6.49803300    8.82777500    3.55109000
 C                  4.39566600    9.28018300    3.66751800
 H                  4.13264700    8.58766800    2.87199600
 C                  3.41125900   10.06029900    4.28164800
 H                  2.37340000    9.97816100    3.96912900
 C                  3.77027100   10.95100800    5.29677300
 H                  3.01127700   11.56416400    5.77657600
 C                  5.10339800   11.05725200    5.70460500
 H                  5.35575400   11.75277400    6.49872700
 C                  8.01354000   11.92949200    6.53352100
 H                  7.39656800   11.90761000    7.43812300
 H                  7.71196700   12.77387000    5.90852800
 H                  9.05661500   12.07904200    6.82747500
 C                 11.65939000   11.83205200    5.04466600
 H                 10.82778400   12.43810800    5.38471300
 C                 12.46186900   11.12509300    5.94343400
 C                 13.52787000   10.33646900    5.50301700
 H                 14.13469500    9.77991400    6.20901900
 C                 11.95078100   11.75449600    3.67927300
 H                 11.34252300   12.30806200    2.97559900
 C                 13.01813800   10.97920800    3.22132500
 H                 13.23218200   10.93013900    2.15764700
 C                 13.80026300   10.26774600    4.13331800
 H                 14.62856800    9.65529300    3.78719700
 I                 12.04235400   11.22799100    8.02346000

 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
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              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
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657





