%nprocshared=12
%mem=20GB
%chk=transNiPhIP2_PMePh2_new3_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                -0.08211300    1.08796500   -0.07821600
 P                  1.40454700    0.74332100   -1.73438000
 C                  0.50619900    0.95557600   -3.32110600
 C                  0.04501500    2.24782700   -3.62684300
 H                  0.27767600    3.08052200   -2.96833400
 C                 -0.72810000    2.47045300   -4.76675600
 H                 -1.07753100    3.47454800   -4.99252800
 C                 -1.05479900    1.40449000   -5.61045700
 H                 -1.65854100    1.57655400   -6.49748300
 C                 -0.60502200    0.11715900   -5.30748700
 H                 -0.85929600   -0.71651200   -5.95666500
 C                  0.16694300   -0.11053300   -4.16546000
 H                  0.49602000   -1.11775700   -3.93265000
 P                 -1.64881200    1.91993700    1.32409500
 C                 -2.53698900    3.20179400    0.35907200
 C                 -2.70189200    2.99081300   -1.02110200
 C                 -3.02546600    4.38427800    0.93415000
 C                 -3.34331000    3.94576800   -1.81030600
 H                 -2.31910900    2.08136000   -1.47616500
 C                 -3.66543400    5.33960900    0.14042800
 H                 -2.90872200    4.57015300    1.99726000
 C                 -3.82457700    5.12336500   -1.23076800
 H                 -3.45904100    3.77006000   -2.87640100
 H                 -4.03749300    6.25394500    0.59497900
 H                 -4.31958300    5.87072000   -1.84522100
 C                  0.99270800    2.54184100    0.50622100
 C                  1.99885500    2.30174600    1.45884700
 H                  2.15173200    1.29291700    1.83856700
 C                  2.81231800    3.33790700    1.92999500
 H                  3.58366200    3.12686800    2.66803500
 C                  0.83268500    3.85612300    0.03627600
 H                  0.05976600    4.07476300   -0.69649800
 C                  2.63609800    4.64213700    1.45598800
 H                  3.26658000    5.44889200    1.82150900
 C                  1.64277500    4.89679000    0.50605500
 H                  1.49655500    5.90690800    0.12853200
 I                 -1.53780000   -1.02051600   -0.82798900
 C                  2.24490000   -0.88259200   -1.75666400
 C                  2.17290500   -1.68922300   -0.61165000
 C                  3.02320500   -1.30195300   -2.84790100
 C                  2.86529300   -2.90079000   -0.55788600
 H                  1.56421400   -1.36838000    0.22875500
 C                  3.70454300   -2.51880900   -2.79644100
 H                  3.08976900   -0.68643900   -3.74089600
 C                  3.62724000   -3.31853400   -1.65183000
 H                  2.80247600   -3.51883100    0.33361100
 H                  4.29705900   -2.84137100   -3.64839300
 H                  4.16025400   -4.26482200   -1.61396900
 C                  2.82720400    1.90142600   -1.92388000
 H                  2.46800800    2.92885400   -2.01405300
 H                  3.45830700    1.83463500   -1.03348000
 H                  3.41217000    1.63694500   -2.80995400
 C                 -2.95066600    0.81062100    1.99636100
 C                 -4.31644900    1.01067400    1.75986800
 C                 -2.54009000   -0.27427200    2.78799600
 C                 -5.25943400    0.14033000    2.31480100
 H                 -4.64904400    1.83976300    1.14302600
 C                 -3.48318400   -1.13481900    3.34827600
 H                 -1.48089300   -0.45454400    2.95614500
 C                 -4.84662200   -0.92997400    3.11073600
 H                 -6.31695700    0.30210000    2.12302500
 H                 -3.15507100   -1.96990600    3.96148400
 H                 -5.58165500   -1.60475500    3.54132800
 C                 -1.07891600    2.75963700    2.86319800
 H                 -0.47654100    2.04690600    3.43454700
 H                 -0.45721800    3.62292700    2.61751200
 H                 -1.93080700    3.06926300    3.47524500

 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








