%nproc=8
%Mem=8000MB
%Chk=NiP3_PhBr_2_ts
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full IOp(1/8=3)

opt freq

0 1
 Ni                -1.23515300   -0.74540800    0.35925700
 P                 -0.41258600    0.27447900   -1.44617500
 P                 -0.56820900   -2.88579000    0.02357100
 P                 -3.53500700   -0.92565200   -0.03821600
 C                 -0.78466100    0.45242300    1.72307400
 C                 -1.47471000   -0.46800500    2.56445000
 C                  0.60166700    0.68369200    1.94410100
 Br                -1.85127300    2.67100200    1.70112100
 C                 -0.75085500   -1.17774000    3.56317300
 H                 -2.55637000   -0.45026800    2.63177100
 C                  1.28503400   -0.04644900    2.90206600
 H                  1.12104700    1.42405300    1.34748300
 C                  0.61016100   -0.98718800    3.71782800
 H                 -1.29288100   -1.84363300    4.23182700
 H                  2.35556300    0.10513900    3.02465900
 H                  1.15922000   -1.53250900    4.48142200
 C                 -4.39638400   -2.31153100    0.83984600
 H                 -4.23455900   -2.21499800    1.91913400
 H                 -5.47566900   -2.31718200    0.64251800
 H                 -3.97408500   -3.26971700    0.51817800
 C                 -4.60876700    0.50338300    0.42556400
 H                 -5.66899500    0.29325700    0.23581700
 H                 -4.46708700    0.73853400    1.48450400
 H                 -4.30153500    1.38579700   -0.14299600
 C                 -4.08395800   -1.23399800   -1.78089400
 H                 -3.81880200   -0.37676400   -2.40858900
 H                 -3.57368000   -2.11892700   -2.17546500
 H                 -5.16776000   -1.39176900   -1.84440100
 C                 -0.42072400   -0.73219000   -2.99808900
 H                 -0.13842600   -0.12391200   -3.86578700
 H                  0.28324600   -1.56581700   -2.91077000
 H                 -1.42325600   -1.14036500   -3.16057000
 C                 -1.37056400    1.75597500   -1.98073000
 H                 -2.37675900    1.44853000   -2.28417200
 H                 -1.46190000    2.44249600   -1.13415900
 H                 -0.88621900    2.26352600   -2.82404700
 C                  1.31388500    0.93451400   -1.45576800
 H                  2.00849700    0.17445700   -1.08407200
 H                  1.61313000    1.23419700   -2.46726800
 H                  1.37736800    1.81015100   -0.80290400
 C                  1.23979400   -3.11216200   -0.28563700
 H                  1.79613700   -2.61872100    0.51870100
 H                  1.51709000   -4.17296200   -0.31834800
 H                  1.52306200   -2.64260800   -1.23358900
 C                 -1.31818000   -3.91937900   -1.31365900
 H                 -1.15531400   -3.45720700   -2.29154500
 H                 -0.88670800   -4.92763900   -1.32211200
 H                 -2.39715500   -4.00121900   -1.14572100
 C                 -0.81645000   -3.98245800    1.48861000
 H                 -0.23750000   -3.59375900    2.33090400
 H                 -1.87340400   -3.97990900    1.77336600
 H                 -0.50121400   -5.01054500    1.27372600

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        
****
Br     0
S   2   1.00
      1.1590000             -3.0378769
      0.7107000              3.3703735
S   1   1.00
      0.1905000              1.0000000
P   2   1.00
      2.6910000             -0.1189800
      0.4446000              1.0424471
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              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        
Br     0
Br-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-ul potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-ul potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-ul potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270


