%nprocshared=24
%mem=100GB
%chk=NiP3_eta2PhI_PPh3_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP3 eta2 PhI - built

0 1
 Ni                 9.88482800   11.29468700    3.81988700
 P                 10.12839700   10.69239700    1.72997000
 C                  9.02492700    9.39146600    1.01094400
 C                  7.77605900    9.18483900    1.61472400
 H                  7.52209600    9.73207800    2.51562300
 C                  6.85875200    8.28726600    1.06263200
 H                  5.88856100    8.15681900    1.53385600
 C                  7.18920600    7.56393900   -0.08561300
 H                  6.47831500    6.86113900   -0.51252600
 C                  8.44097400    7.74512800   -0.68201800
 H                  8.70678000    7.18217500   -1.57327100
 C                  9.35083800    8.65634200   -0.14164900
 H                 10.31395100    8.79956100   -0.62294000
 C                 11.78077900   10.14800500    1.08533000
 C                 12.34719700    8.99166700    1.64852400
 H                 11.78720000    8.42350400    2.38385600
 C                 13.63045400    8.57763100    1.29467100
 H                 14.05265300    7.68704400    1.75247700
 C                 14.37617600    9.31917400    0.37174900
 H                 15.38198600    9.00627900    0.10363300
 C                 13.82034500   10.46453100   -0.20215000
 H                 14.38963900   11.04330700   -0.92549700
 C                 12.52957900   10.87483700    0.14791500
 H                 12.11437400   11.77022100   -0.30390700
 P                  8.08400800   12.43759100    4.25442300
 C                  7.38743000   12.39178900    5.97250100
 C                  6.57900800   13.40649200    6.51036400
 H                  6.32535400   14.27660100    5.91178700
 C                  6.10507600   13.31369300    7.81987600
 H                  5.48673300   14.10947300    8.22801300
 C                  6.42576700   12.20105200    8.60529100
 H                  6.06142700   12.13212500    9.62721400
 C                  7.22367200   11.18554200    8.07569000
 H                  7.49369200   10.32690100    8.68229100
 C                  7.70474900   11.28323100    6.76796200
 H                  8.35228400   10.50947500    6.36440600
 C                  8.36729900   14.25016500    3.98895200
 C                  7.37441900   15.15901600    3.59041800
 H                  6.36101800   14.81361600    3.40974600
 C                  7.68075200   16.51030200    3.40756900
 H                  6.90135000   17.19953900    3.09244800
 C                  8.98039800   16.97557800    3.62684400
 H                  9.21583600   18.02653900    3.47991900
 C                  9.97550700   16.08083000    4.03049900
 H                 10.99356600   16.42473800    4.19531400
 C                  9.66919000   14.73094100    4.20505400
 H                 10.45178700   14.03438400    4.48645800
 P                 11.60352200   11.21891600    5.13972300
 C                 11.48232800   11.51471700    6.96856600
 C                 10.61033700   12.52396800    7.40744300
 H                 10.04901000   13.10032600    6.67920100
 C                 10.44282400   12.78664500    8.76774900
 H                  9.75784600   13.56926400    9.08306300
 C                 11.13165300   12.02643400    9.71657700
 H                 10.99205300   12.21818300   10.77737400
 C                 11.99904800   11.01565700    9.29314200
 H                 12.54147300   10.42098400   10.02427900
 C                 12.17850800   10.76511300    7.92996900
 H                 12.85790000    9.97714300    7.62106800
 C                 12.78906800   12.53442500    4.59222500
 C                 13.03329600   13.70822900    5.32144700
 H                 12.61040100   13.83524700    6.31288700
 C                 13.81755900   14.73219700    4.77946000
 H                 13.99285700   15.63521900    5.35910700
 C                 14.37745400   14.59607300    3.50741200
 H                 14.98535900   15.39357100    3.08819900
 C                 14.15429100   13.42233200    2.77985100
 H                 14.58864500   13.29692500    1.79117000
 C                 13.36425200   12.40554100    3.31438700
 H                 13.19621800   11.50395900    2.73695700
 C                 12.61030900    9.67218800    5.08226700
 C                 11.89329800    8.46902500    5.00284600
 C                 14.01129000    9.62707100    5.11580900
 C                 12.55634000    7.24205700    4.97081500
 H                 10.80938600    8.51046400    4.94754300
 C                 14.67889600    8.40021500    5.06364900
 H                 14.58414100   10.54769300    5.17794100
 C                 13.95455200    7.20633400    4.99561600
 H                 11.98625300    6.31835600    4.91163400
 H                 15.76567300    8.37734400    5.07954900
 H                 14.47657900    6.25371500    4.95767500
 C                  6.56710200   12.08443500    3.25162800
 C                  6.50102900   12.49821100    1.90874400
 C                  5.56317400   11.23359400    3.74250400
 C                  5.45852700   12.07637400    1.08395400
 H                  7.27065800   13.14609600    1.50228000
 C                  4.52333000   10.80609700    2.91195600
 H                  5.59801400   10.88766500    4.77132700
 C                  4.46661500   11.22458700    1.58035000
 H                  5.42896700   12.40662200    0.04868600
 H                  3.75729900   10.14495800    3.30984600
 H                  3.65922800   10.88936500    0.93451800
 C                  9.76264200   12.16537100    0.66706100
 C                 10.22113000   13.40974100    1.13234900
 C                  8.99627600   12.12414900   -0.50640600
 C                  9.90899900   14.58678500    0.45299200
 H                 10.80291800   13.45202900    2.04785500
 C                  8.67977400   13.30403800   -1.18665300
 H                  8.62514900   11.17648100   -0.88337100
 C                  9.12914600   14.53723000   -0.70720100
 H                 10.25512300   15.54008800    0.84320900
 H                  8.07413900   13.25772900   -2.08843900
 H                  8.87145400   15.45382700   -1.23160800
 C                  7.80575800    7.73887500    6.74728200
 C                  7.99227800    7.45094900    5.39253900
 C                  6.52564400    7.94048500    7.27119200
 C                  6.87693100    7.36890400    4.55481400
 H                  8.98485000    7.28841400    4.98818800
 C                  5.42067000    7.86371500    6.41805900
 H                  6.38643100    8.16415900    8.32294900
 C                  5.59266000    7.58129400    5.06088200
 H                  7.02266300    7.14542200    3.50342300
 H                  4.42543700    8.02702700    6.82273500
 H                  4.73114000    7.52333900    4.40165800
 I                  9.50022600    7.93387800    8.01184700

 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









