%nprocshared=12
%mem=20GB
%chk=NiIP3_PMePh2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiI(PMePh2)3 big basis sp

0 2
 Ni                 0.77183100    0.79556700    0.03949200
 P                  0.80753700    0.85591400   -2.25606400
 C                 -0.73225800    0.13153800   -2.96427300
 C                 -1.86958400    0.92691100   -3.17833600
 H                 -1.81996300    2.00293400   -3.04201500
 C                 -3.07996900    0.34641000   -3.56649900
 H                 -3.95010200    0.97711200   -3.72994600
 C                 -3.17188300   -1.03620100   -3.74701900
 H                 -4.11407400   -1.48696800   -4.04679000
 C                 -2.04229000   -1.83481700   -3.54444600
 H                 -2.10170200   -2.91071900   -3.68719500
 C                 -0.83281000   -1.25731500   -3.15659200
 H                  0.03346700   -1.89137700   -2.99336500
 C                  2.12623800   -0.15772600   -3.03843200
 C                  2.82698600   -1.06694800   -2.23298700
 H                  2.60346100   -1.12769900   -1.17319300
 C                  3.80774000   -1.89444400   -2.78586900
 H                  4.33557800   -2.59776300   -2.14857500
 C                  4.10164700   -1.81383900   -4.14826700
 H                  4.86726000   -2.45330900   -4.58002800
 C                  3.40761800   -0.90906000   -4.95924000
 H                  3.63246800   -0.84615600   -6.02089300
 C                  2.42187100   -0.08853600   -4.40998500
 H                  1.88017800    0.59721400   -5.05552200
 C                  0.94198700    2.49319800   -3.10153700
 H                  0.78656700    2.42615600   -4.18275000
 H                  1.93987600    2.89549600   -2.90102600
 H                  0.20800000    3.18389100   -2.67726600
 P                 -0.80083700    2.33419500    0.77010800
 C                 -1.11560400    2.07575800    2.56197400
 C                 -0.12738300    2.45055500    3.48903300
 H                  0.76617000    2.96655600    3.14873800
 C                 -0.28338900    2.15943400    4.84405600
 H                  0.48635500    2.45921500    5.55024200
 C                 -1.41985700    1.47653700    5.29084700
 H                 -1.53697000    1.24391000    6.34598200
 C                 -2.40106700    1.09200800    4.37444000
 H                 -3.28401900    0.55462300    4.71065300
 C                 -2.25246000    1.39024800    3.01699800
 H                 -3.02015200    1.07053000    2.31977800
 C                 -0.21380800    4.07512300    0.67898400
 C                 -0.93476600    5.13050100    1.26172900
 H                 -1.84861800    4.92615000    1.81372000
 C                 -0.47645500    6.44279100    1.14607800
 H                 -1.03777600    7.25394800    1.60258900
 C                  0.70524000    6.71440700    0.44663100
 H                  1.06064500    7.73780600    0.35901800
 C                  1.42880400    5.66993400   -0.13206400
 H                  2.35084000    5.87389900   -0.67008700
 C                  0.97243900    4.35398900   -0.01306300
 H                  1.54197800    3.53571200   -0.44170200
 C                 -2.49890700    2.48286000    0.05334800
 H                 -3.12140300    3.16284400    0.64422000
 H                 -2.98224300    1.50498600    0.00030900
 H                 -2.40790100    2.87820700   -0.96193300
 P                  0.19163300   -1.07276100    1.26852400
 C                  1.02094300   -2.56613000    0.58144500
 C                  2.34977100   -2.84887800    0.94144000
 H                  2.85660400   -2.24075300    1.68467500
 C                  3.03911800   -3.89985400    0.33203200
 H                  4.06602400   -4.10688800    0.62192100
 C                  2.41603100   -4.67713500   -0.64809600
 H                  2.95553300   -5.49117200   -1.12471300
 C                  1.09574700   -4.40028900   -1.01287600
 H                  0.60206100   -5.00019500   -1.77325200
 C                  0.40268500   -3.35217800   -0.40422500
 H                 -0.62092400   -3.14537600   -0.70148900
 C                 -1.59326500   -1.50545800    1.26658500
 C                 -2.35936000   -1.10658800    0.16031500
 H                 -1.88049100   -0.57110900   -0.65303400
 C                 -3.72869200   -1.37774500    0.10706200
 H                 -4.30371000   -1.06682900   -0.76078100
 C                 -4.35057300   -2.03580900    1.17119000
 H                 -5.41800700   -2.23791000    1.13912300
 C                 -3.59556800   -2.43462900    2.27894700
 H                 -4.07553100   -2.94713100    3.10864600
 C                 -2.22364700   -2.17842800    2.32475400
 H                 -1.65253800   -2.49597800    3.19181500
 C                  0.67114600   -1.10269600    3.04895800
 H                  0.63805300   -2.10899900    3.47753600
 H                  0.00065900   -0.44258800    3.60485300
 H                  1.68550300   -0.70314100    3.13386400
 I                  3.28360800    1.28260500    0.98221000

 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











