%nprocshared=20
%mem=40GB
%chk=NiP3Ph-I_PMePh2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiPh(PMePh2)3 I

0 1
 Ni                 9.47698500   10.32069500    4.06894500
 P                 10.06328100   11.20336200    2.04354300
 C                  8.80627800   11.80614100    0.83337800
 C                  8.42108500   13.15634000    0.82308500
 H                  8.86331700   13.86140400    1.51845800
 C                  7.44745700   13.60800500   -0.06972400
 H                  7.15909800   14.65531900   -0.05830100
 C                  6.84264300   12.72009400   -0.96165800
 H                  6.08412800   13.07365600   -1.65474000
 C                  7.22133100   11.37481000   -0.96096400
 H                  6.76247900   10.67705400   -1.65641000
 C                  8.19665500   10.92033400   -0.07163900
 H                  8.48402400    9.87361500   -0.09053500
 C                 10.86761100    9.83067600    1.12892900
 C                 10.39771800    8.52468500    1.34359600
 H                  9.59091200    8.35556500    2.05316100
 C                 10.98051200    7.44385500    0.68124500
 H                 10.61173500    6.43717000    0.85800600
 C                 12.04740400    7.65819800   -0.19585800
 H                 12.51093800    6.81750300   -0.70473200
 C                 12.52052800    8.95493400   -0.41360500
 H                 13.35159600    9.12448400   -1.09280000
 C                 11.93129800   10.03917800    0.24080200
 H                 12.31030400   11.04074000    0.06186000
 C                 11.28020400   12.58127900    2.08404100
 H                 11.45610200   12.98274200    1.08249500
 H                 12.21570800   12.21937700    2.51448200
 H                 10.88782000   13.37460700    2.72585400
 P                  7.23491000   10.94998900    4.04994400
 C                  6.31666000   10.72214100    5.62798400
 C                  6.74772400   11.43926700    6.75636800
 H                  7.58848900   12.12449000    6.68716800
 C                  6.10323300   11.27890200    7.98283200
 H                  6.45245900   11.84106500    8.84451500
 C                  5.02018200   10.40164300    8.09663400
 H                  4.51853400   10.27526000    9.05232000
 C                  4.58552200    9.68877100    6.97738100
 H                  3.74884100    9.00012500    7.05830200
 C                  5.22863600    9.84641700    5.74713800
 H                  4.88675700    9.26838700    4.89574600
 C                  7.21253800   12.77911900    3.85917100
 C                  6.11903200   13.46492600    3.31016600
 H                  5.24726600   12.92357100    2.95658300
 C                  6.14890300   14.85550900    3.19634900
 H                  5.30108700   15.37685100    2.76001800
 C                  7.26320700   15.57553100    3.63847800
 H                  7.28159600   16.65834500    3.54962100
 C                  8.34882600   14.90077800    4.20175100
 H                  9.21286700   15.45089500    4.56259300
 C                  8.32456300   13.50874100    4.30678000
 H                  9.17570900   12.99153300    4.73967400
 C                  6.08185600   10.32207900    2.76310700
 H                  5.06305000   10.68741600    2.91942100
 H                  6.07094900    9.22982900    2.78576700
 H                  6.43613300   10.64816400    1.78330600
 P                  9.42633400    8.77091800    5.70288600
 C                 10.76888300    7.51995600    5.55414600
 C                 11.86240200    7.51423500    6.43167900
 H                 11.91819700    8.22215000    7.25173100
 C                 12.91326400    6.61388900    6.24209300
 H                 13.75558200    6.62321100    6.92857500
 C                 12.88751900    5.71520700    5.17392500
 H                 13.70866800    5.01918000    5.02551700
 C                 11.79991100    5.71506600    4.29594600
 H                 11.77081200    5.01909800    3.46172100
 C                 10.74781000    6.61097700    4.48458900
 H                  9.91209500    6.59931600    3.79208300
 C                  7.91671300    7.72570900    5.66471700
 C                  7.38104100    7.39056200    4.41055800
 H                  7.84308200    7.78481500    3.50874300
 C                  6.25606900    6.57109500    4.31395300
 H                  5.85209200    6.31825600    3.33727200
 C                  5.64669000    6.08724300    5.47527100
 H                  4.76497600    5.45617600    5.40513300
 C                  6.17045500    6.42145900    6.72662700
 H                  5.69517400    6.05332700    7.63167500
 C                  7.30312600    7.23305200    6.82440900
 H                  7.69071200    7.48856900    7.80545300
 C                  9.56129200    9.41653700    7.41090900
 H                  9.72192700    8.61385300    8.13618900
 H                  8.64365300    9.95434000    7.65683300
 H                 10.39466500   10.12159500    7.45611300
 C                 11.39306200   10.42719000    4.45787000
 C                 11.70278400   11.45595700    5.36737400
 C                 12.45279500    9.66544700    3.94390100
 C                 13.02500500   11.72399000    5.73799300
 H                 10.91090300   12.05322100    5.81404200
 C                 13.77761500    9.93459500    4.30476000
 H                 12.25141600    8.84491600    3.26391700
 C                 14.07015100   10.96697000    5.20071200
 H                 13.22820400   12.52188700    6.44893500
 H                 14.58013300    9.32734800    3.89121300
 H                 15.09932400   11.17278100    5.48485100
 I                  9.81287400   13.92470900    8.17378800

 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





