%nprocshared=8
%mem=20GB
%chk=NiP3_PMe2Ph_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP3 PMe2Ph from CCDC COMGOC

0 1
 Ni                 4.19121200    6.76005000    4.08091800
 P                  5.21356600    6.50865700    2.18812400
 P                  3.70034400    4.96200500    5.16838900
 P                  3.31464100    8.64088100    4.66770700
 C                  6.68591700    7.57572700    1.85295000
 C                  6.49986900    8.95486200    1.64500700
 H                  5.49876400    9.37361800    1.63613700
 C                  7.59107200    9.80313500    1.45629400
 H                  7.41970500   10.86406400    1.29357800
 C                  8.89359000    9.29463600    1.48605800
 H                  9.74396400    9.95655200    1.34369600
 C                  9.09260500    7.92948300    1.70288900
 H                 10.10067900    7.52261500    1.72875300
 C                  7.99902900    7.07694100    1.88293000
 H                  8.17977200    6.01839900    2.04575100
 C                  4.12410700    6.89228000    0.73193300
 H                  3.25517000    6.22592500    0.77775400
 H                  4.64020300    6.75115700   -0.22508300
 H                  3.76255500    7.92237500    0.80240100
 C                  5.81532500    4.82768500    1.67522000
 H                  4.94587500    4.16063700    1.66110100
 H                  6.52223500    4.43315300    2.41211200
 H                  6.28582100    4.82312800    0.68440700
 C                  2.50137300    4.12490600    4.04086200
 C                  2.73753100    2.88131400    3.43361500
 H                  3.62787700    2.31038700    3.68055900
 C                  1.83537700    2.36088600    2.49967600
 H                  2.03598600    1.39666800    2.03877000
 C                  0.68182700    3.07127400    2.16035900
 H                 -0.01761400    2.66506000    1.43438200
 C                  0.43354400    4.31049900    2.76076700
 H                 -0.46152100    4.87194800    2.50382100
 C                  1.33703100    4.83351600    3.68571200
 H                  1.14903700    5.80738000    4.13095800
 C                  2.74468600    4.98610600    6.76604500
 H                  1.86803700    5.63111800    6.64512000
 H                  3.37865000    5.41874900    7.54881800
 H                  2.41552000    3.98804300    7.08093200
 C                  4.93349100    3.63721800    5.56454500
 H                  5.61014300    4.02794900    6.33300400
 H                  5.53219200    3.41112200    4.67655600
 H                  4.46763000    2.71773700    5.93874700
 C                  3.70642200   10.14398700    3.65906700
 C                  3.04912200   10.35546900    2.43268700
 H                  2.24552000    9.69080800    2.12557300
 C                  3.42355200   11.40147100    1.58756400
 H                  2.89956600   11.54712800    0.64595700
 C                  4.46988600   12.25759600    1.94755400
 H                  4.76493200   13.06996900    1.28863800
 C                  5.13203600   12.05764900    3.16120800
 H                  5.94820600   12.71491500    3.45114400
 C                  4.75423800   11.01173200    4.00775800
 H                  5.29363000   10.86913900    4.94007700
 C                  3.64599800    9.24085100    6.39382600
 H                  3.21338400    8.50797000    7.08415100
 H                  3.20760800   10.22661600    6.58971000
 H                  4.72283900    9.27883200    6.58541300
 C                  1.45496100    8.69570800    4.67491100
 H                  1.09255400    7.96880000    5.40985300
 H                  1.06069200    8.40972200    3.69546300
 H                  1.07622300    9.68997700    4.93916500

 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



