%nprocshared=12
%mem=20GB
%chk=NiP2PhI_sp_trans_PMe2Ph_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

big basis single point

0 1
 Ni                -0.88779600    1.28886800    0.17164000
 P                 -1.92336000    0.82913900   -1.78754000
 P                  0.26010600    1.35214600    2.12148600
 C                 -0.67528100    0.97875500   -3.12273600
 C                  0.17869600    2.09458200   -3.08611000
 H                  0.07412500    2.82157300   -2.28383300
 C                  1.16445900    2.26221000   -4.05888300
 H                  1.81846800    3.12936100   -4.02106900
 C                  1.31626700    1.31002200   -5.07201300
 H                  2.08868300    1.43527000   -5.82615300
 C                  0.47624200    0.19482700   -5.10936500
 H                  0.59386700   -0.55021000   -5.89191200
 C                 -0.51654700    0.02775000   -4.13975100
 H                 -1.15528700   -0.84925400   -4.17888600
 C                 -3.30824500    1.89345700   -2.38107900
 H                 -4.11875700    1.87470800   -1.64533200
 H                 -3.67703700    1.52215900   -3.34353200
 H                 -2.96523600    2.92386300   -2.49482700
 C                 -2.66097000   -0.84540100   -1.96651600
 H                 -3.37488400   -0.99081900   -1.14915000
 H                 -1.89174700   -1.61607000   -1.89342700
 H                 -3.19204100   -0.93927300   -2.91917200
 C                 -0.74057700    0.45272400    3.36839800
 C                 -2.11951100    0.72377300    3.40708900
 H                 -2.54218400    1.44772000    2.71415900
 C                 -2.94526900    0.06053800    4.31509500
 H                 -4.00955900    0.27958400    4.33633200
 C                 -2.40512000   -0.89018000    5.18704500
 H                 -3.04869500   -1.41293900    5.88961000
 C                 -1.03722900   -1.16952100    5.14929900
 H                 -0.61333600   -1.91059800    5.82194200
 C                 -0.20644700   -0.50179600    4.24501200
 H                  0.85305700   -0.73741600    4.22634800
 C                  1.92462100    0.57195000    2.14644100
 H                  1.86061600   -0.48950200    1.90095000
 H                  2.40016800    0.69913700    3.12415800
 H                  2.54105900    1.06613500    1.38830000
 C                  0.61216400    2.96358700    2.94520800
 H                 -0.32225000    3.48455000    3.16372400
 H                  1.21182800    3.58905000    2.27601100
 H                  1.16223600    2.79221700    3.87704000
 C                 -0.19393500   -0.48166100    0.02175500
 C                  0.93378300   -0.74482900   -0.77601900
 C                 -0.78247000   -1.56246300    0.70173200
 C                  1.45418100   -2.03833900   -0.89251800
 H                  1.40930000    0.06749900   -1.31981000
 C                 -0.26443000   -2.85765800    0.59114200
 H                 -1.65219600   -1.39181000    1.33091600
 C                  0.85690500   -3.10151300   -0.20804800
 H                  2.32713000   -2.21452900   -1.51788300
 H                 -0.73844700   -3.67613600    1.12924400
 H                  1.26023700   -4.10739200   -0.29617100
 I                 -1.80826200    3.77488400    0.35355800

 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








