%nproc=8
%Mem=8000MB
%Chk=TS-4a-5a-I
#p SCRF(SMD,Solvent=TetraHydroFuran) UB3LYP/genecp EmpiricalDispersion=GD3 guess=(read,mix) nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

opt freq

0 1
Ni                -2.77813800    0.80421700   -0.02224200
 P                 -3.57721000    2.39008800   -1.38115000
 C                 -3.99742900    4.01400400   -0.60033400
 C                 -5.15366100    2.00546100   -2.26987200
 C                 -2.50314000    2.94822300   -2.78148200
 H                 -4.43538900    4.71222600   -1.32468500
 H                 -3.09097100    4.46403300   -0.18160900
 H                 -5.45994800    2.82258900   -2.93510800
 H                 -5.94413500    1.82251000   -1.53430800
 H                 -2.33323500    2.11347300   -3.46787900
 H                 -1.53204900    3.27180900   -2.39245000
 P                 -1.23823500    1.85676400    1.23939000
 P                 -2.29799600   -1.00269400   -1.27498800
 C                 -0.08894000    3.00078500    0.34243500
 C                 -0.01836000    0.89022300    2.24729000
 C                 -1.91564400    2.98860800    2.53835100
 C                 -2.27862900   -0.79961800   -3.11662200
 C                 -0.66522600   -1.85110300   -1.03576200
 C                 -3.45658000   -2.43370100   -1.09571500
 H                  0.62494300    3.47568900    1.02696100
 H                 -0.66179500    3.78404000   -0.16544300
 H                  0.69312600    1.54968000    2.76036000
 H                  0.53632100    0.20553300    1.59624300
 H                 -2.52675700    2.40545000    3.23548600
 H                 -2.56546400    3.73232300    2.06560700
 H                 -1.48434700   -0.10029100   -3.39835900
 H                 -3.23581800   -0.38839200   -3.45414900
 H                  0.14566800   -1.13011300   -1.18887300
 H                 -0.53339600   -2.68860600   -1.73293600
 H                 -3.46471100   -2.76340900   -0.05171200
 H                 -3.17153000   -3.27582400   -1.73866400
 H                 -4.70685500    3.84997200    0.21723700
 H                 -5.02475500    1.09176400   -2.86038000
 H                 -2.96088400    3.77677700   -3.33580200
 H                 -2.10501400   -1.75569100   -3.62601200
 H                 -0.59466600   -2.23262800   -0.01216500
 H                 -4.47091900   -2.11143600   -1.35410500
 H                 -1.12299400    3.50235500    3.09668800
 H                  0.46634000    2.43755200   -0.41580700
 H                 -0.55110400    0.29366600    2.99452000
 I                 -4.66198400    0.10816400    1.61614300
 C                 -3.62568100   -1.68183400    2.85939700
 C                 -2.31065100   -1.92961300    2.50047200
 C                 -4.27305700   -2.41823600    3.84406600
 C                 -1.60563700   -2.95235600    3.14808300
 H                 -1.84267400   -1.32410300    1.72179800
 C                 -3.56458500   -3.44244100    4.49029300
 H                 -5.30708100   -2.21152000    4.11400400
 C                 -2.23529900   -3.70814600    4.14309300
 H                 -0.57091400   -3.15713700    2.87905200
 H                 -4.05209700   -4.03127400    5.26479300
 H                 -1.69165900   -4.50262000    4.64814100

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**
****

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


