%nprocshared=12
%mem=20GB
%chk=NiP3_eta2_PMe2Ph_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

[Ni(PMe2Ph)3(eta2-PhI)]

0 1
 Ni                -0.35032100    0.73709900   -0.43214600
 P                  0.16086700    0.76725700   -2.56401900
 P                  1.52361900    0.77784700    0.71676800
 P                 -1.92677800    2.20872300   -0.01240900
 C                  1.64705600    1.80645500   -2.91943100
 C                  1.55014700    3.20056600   -2.75606700
 H                  0.59812900    3.65163100   -2.49669800
 C                  2.67124900    4.01802000   -2.89440200
 H                  2.56899100    5.09189600   -2.75947000
 C                  3.91999600    3.45908300   -3.18594600
 H                  4.79647700    4.09438700   -3.28376700
 C                  4.03131600    2.07634100   -3.34794900
 H                  4.99629300    1.62985100   -3.57590100
 C                  2.90440000    1.25734800   -3.22021600
 H                  3.01860300    0.18520700   -3.35079600
 C                 -1.04503600    1.47237300   -3.79352400
 H                 -1.97498400    0.89634900   -3.73689100
 H                 -0.66101200    1.43668400   -4.82028600
 H                 -1.27236600    2.51052700   -3.53613700
 C                  0.56377900   -0.81857500   -3.44410500
 H                 -0.34874000   -1.42365800   -3.48017800
 H                  1.32109800   -1.38613100   -2.89429600
 H                  0.91381500   -0.65232700   -4.46955800
 C                  1.47031600    0.70449100    2.56692400
 C                  0.99771500    1.82851200    3.26934800
 H                  0.72377400    2.72690500    2.72300700
 C                  0.86984600    1.81104300    4.65697700
 H                  0.50797200    2.69504900    5.17660100
 C                  1.20289100    0.65908000    5.37914100
 H                  1.10159000    0.64230600    6.46120900
 C                  1.66855300   -0.46575100    4.69709200
 H                  1.93096300   -1.36636700    5.24705900
 C                  1.80340800   -0.44295100    3.30471100
 H                  2.17199300   -1.33165200    2.80099000
 C                  2.68606800   -0.61186000    0.30687500
 H                  2.17501900   -1.57631700    0.39735200
 H                  3.59218300   -0.62362900    0.92488500
 H                  2.97661400   -0.48381500   -0.74153000
 C                  2.68389800    2.20902400    0.48222200
 H                  2.17087300    3.15214600    0.68333500
 H                  3.01597700    2.22275700   -0.55862500
 H                  3.55831900    2.12430800    1.13764300
 C                 -1.34121200    3.89718700   -0.49873500
 C                 -1.79039800    4.56104500   -1.65241900
 H                 -2.57692700    4.12948400   -2.26316200
 C                 -1.23035900    5.78235400   -2.04362700
 H                 -1.58889700    6.27200000   -2.94581300
 C                 -0.21855500    6.37054100   -1.28251800
 H                  0.21793500    7.31789100   -1.58779600
 C                  0.22404700    5.73076800   -0.11926700
 H                  1.00577500    6.18142500    0.48729900
 C                 -0.32937800    4.50921300    0.26267200
 H                  0.03515400    4.01999300    1.16074000
 C                 -2.56023300    2.55145100    1.70302700
 H                 -3.16139800    1.69462900    2.02100300
 H                 -3.17768500    3.45677000    1.74241400
 H                 -1.72389400    2.64794700    2.40033600
 C                 -3.56797400    2.12295400   -0.88088300
 H                 -4.11114200    1.26490700   -0.47568600
 H                 -3.42880700    1.95085000   -1.95226200
 H                 -4.17015100    3.02699800   -0.73014700
 C                 -2.28197500   -1.10316800    1.60960400
 C                 -1.07563200   -1.29893500    0.90662100
 H                 -0.14760600   -1.41542200    1.45002800
 C                 -1.12880100   -1.54786500   -0.47938200
 H                 -0.23219700   -1.87209100   -0.99545300
 C                 -3.51297300   -1.13588200    0.96595500
 H                 -4.43465300   -0.98387400    1.51838500
 C                 -2.37684500   -1.57399200   -1.13676300
 H                 -2.41387100   -1.77764700   -2.20350700
 C                 -3.55122000   -1.37210500   -0.42165700
 H                 -4.51245900   -1.39831500   -0.92794400
 I                 -2.18505600   -0.77562200    3.70614600

 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





