%nprocshared=24
%mem=100GB
%chk=NiP3eta2PhI_PMePh2_scanNiC_s19_ts_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

big basis sp

0 1
 Ni                -2.39362100    0.71517600   -0.00066400
 P                 -1.97553200   -1.34589900   -0.75826200
 C                 -3.46716100   -2.39100200   -1.13934200
 C                 -4.19916500   -2.13501700   -2.31230600
 H                 -3.84503600   -1.39603300   -3.02235300
 C                 -5.39338900   -2.80742800   -2.57788300
 H                 -5.94095600   -2.58930000   -3.49155000
 C                 -5.88432000   -3.75371700   -1.67353500
 H                 -6.81693100   -4.27385500   -1.87550400
 C                 -5.16004400   -4.02879000   -0.51138400
 H                 -5.52448300   -4.76930200    0.19637300
 C                 -3.96231900   -3.35842100   -0.24950500
 H                 -3.41730600   -3.59028800    0.65937100
 C                 -1.01087200   -2.48029200    0.34458700
 C                 -1.30303000   -2.44361900    1.71661400
 H                 -2.05411100   -1.75321800    2.07901600
 C                 -0.63199200   -3.26890800    2.61987900
 H                 -0.88676900   -3.22520400    3.67557900
 C                  0.37083600   -4.12941500    2.16666000
 H                  0.90613800   -4.76518000    2.86725400
 C                  0.68640600   -4.16278300    0.80512500
 H                  1.46993700   -4.82456000    0.44414500
 C                 -0.00365800   -3.35224300   -0.10054800
 H                  0.25729600   -3.40661400   -1.15208900
 C                 -1.06777900   -1.52894500   -2.36988200
 H                 -0.99566900   -2.56911400   -2.70341200
 H                 -0.06344800   -1.10781500   -2.26212400
 H                 -1.59578300   -0.95879300   -3.13773700
 P                 -3.25839000    2.05537400   -1.59018800
 C                 -4.07333600    3.56101100   -0.88658100
 C                 -3.28606600    4.60666800   -0.36820900
 H                 -2.20677400    4.57303900   -0.47262100
 C                 -3.87175000    5.69803100    0.27183700
 H                 -3.24296200    6.49645200    0.65807800
 C                 -5.26185400    5.76331400    0.42031300
 H                 -5.71955400    6.60920900    0.92644800
 C                 -6.05421600    4.73424500   -0.08969500
 H                 -7.13495100    4.76933800    0.02124400
 C                 -5.46665700    3.64548700   -0.74168100
 H                 -6.10799400    2.85529600   -1.11677400
 C                 -2.22450500    2.78935000   -2.95081300
 C                 -2.50595200    4.02674200   -3.55252600
 H                 -3.32329300    4.63919100   -3.18338400
 C                 -1.74299900    4.48489100   -4.62971400
 H                 -1.97263200    5.44717800   -5.08075700
 C                 -0.69488100    3.70813100   -5.13187200
 H                 -0.10292400    4.06545600   -5.97057400
 C                 -0.41192900    2.47167500   -4.54664400
 H                  0.40574800    1.86188300   -4.92312900
 C                 -1.16693000    2.02296100   -3.46076100
 H                 -0.91751800    1.08307000   -2.98402500
 C                 -4.59287400    1.39595700   -2.70795000
 H                 -5.06532100    2.20613000   -3.27369800
 H                 -5.35181500    0.84512600   -2.15150300
 H                 -4.11717400    0.71386800   -3.41761200
 P                 -3.91743700    0.90510500    1.67732800
 C                 -4.07925000   -0.32754700    3.06774200
 C                 -3.71234300   -0.04448600    4.39281300
 H                 -3.35767400    0.94346900    4.66626000
 C                 -3.78440000   -1.02906000    5.38327000
 H                 -3.49275800   -0.78508500    6.40207800
 C                 -4.22735300   -2.31578600    5.07032100
 H                 -4.27898500   -3.08104700    5.84046500
 C                 -4.61005300   -2.60718300    3.75735300
 H                 -4.96283900   -3.60217500    3.49679100
 C                 -4.53696700   -1.62344900    2.77147700
 H                 -4.83438700   -1.87259800    1.75843700
 C                 -5.68271400    0.85021300    1.10247000
 C                 -6.02087000   -0.07802200    0.10667100
 H                 -5.24592300   -0.70235700   -0.32210300
 C                 -7.33499600   -0.19830100   -0.35132000
 H                 -7.56760000   -0.92885300   -1.12174900
 C                 -8.33483700    0.62584400    0.17098200
 H                 -9.35699900    0.54460200   -0.18974700
 C                 -8.01101000    1.55575000    1.16333800
 H                 -8.78163200    2.20192200    1.57661300
 C                 -6.69890600    1.66212400    1.63079700
 H                 -6.47812000    2.39393800    2.40030200
 C                 -3.86736800    2.50621200    2.60884900
 H                 -4.57230400    2.54959900    3.44471900
 H                 -4.08538800    3.31658000    1.90957800
 H                 -2.85705100    2.65540600    2.99801300
 C                 -0.69183200    2.27190600    0.58059200
 H                 -1.33550500    2.92606400    1.15707600
 C                 -0.27938700    1.01983400    1.10003400
 C                  0.75866100    0.29311100    0.45467200
 H                  1.07724000   -0.65953100    0.86219600
 C                 -0.00205700    2.79576800   -0.54047000
 H                 -0.27624500    3.77806400   -0.91214900
 C                  1.01689300    2.08860400   -1.15405900
 H                  1.53187500    2.51159800   -2.01121700
 C                  1.37587700    0.81386700   -0.66962100
 H                  2.16482100    0.24586200   -1.15657500
 I                 -0.35864800    0.72468200    3.24761900

 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











