%nproc=4
%Mem=3000MB
%Chk=H_5a-I_triplet
#p SCRF(SMD,Solvent=Toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

opt freq

0 3
Ni                -1.01348900    1.33721100    0.10126100
 P                 -1.84396800    2.74744200   -1.52362800
 C                 -2.33544900    4.38923200   -0.83349200
 C                 -3.40414500    2.20609300   -2.34909300
 C                 -0.79847400    3.24576700   -2.96855300
 H                 -2.82310400    5.02208300   -1.58497700
 H                 -1.44924900    4.90885900   -0.45251300
 H                 -3.80187500    2.96734300   -3.03134500
 H                 -4.14553400    1.98576200   -1.57438100
 H                 -0.55882500    2.36754600   -3.57638600
 H                  0.14376400    3.67306700   -2.60742700
 P                  0.78266800    2.07515300    1.31078900
 P                 -0.48629200   -0.58500000   -1.04271400
 C                  2.03733200    2.99424600    0.30419700
 C                  1.88259800    0.96208000    2.29957800
 C                  0.30580400    3.33260500    2.57283600
 C                 -0.30324700   -0.49879900   -2.88041900
 C                  1.02325600   -1.54509900   -0.58284900
 C                 -1.83063400   -1.83041000   -0.84432000
 H                  2.84907800    3.39997700    0.92088600
 H                  1.54675200    3.82077900   -0.22116400
 H                  2.69803900    1.52275100    2.77288200
 H                  2.31496100    0.19395300    1.64982700
 H                 -0.33503000    2.85446300    3.32035200
 H                 -0.28343900    4.12084900    2.09248200
 H                  0.54863600    0.14054700   -3.13607400
 H                 -1.20589700   -0.06309000   -3.32103200
 H                  1.91387300   -0.92876300   -0.74762500
 H                  1.11549600   -2.46502200   -1.17291300
 H                 -1.95150100   -2.06263700    0.21774800
 H                 -1.62111000   -2.75232200   -1.40000000
 H                 -3.01981700    4.22531400    0.00490000
 H                 -3.22226400    1.28341100   -2.91140800
 H                 -1.30259000    3.98501800   -3.60293900
 H                 -0.14507600   -1.49159900   -3.31879500
 H                  0.97346300   -1.81391500    0.47586500
 H                 -2.77265900   -1.39647600   -1.19490900
 H                  1.17756100    3.77834900    3.06699200
 H                  2.46570400    2.32401600   -0.44988400
 H                  1.29744900    0.46964000    3.08133700
 I                 -3.13896800    1.25303300    1.74196900
 C                 -1.99922700   -2.02430900    3.07063500
 C                 -0.72747500   -1.58913100    2.76067300
 C                 -2.30309000   -3.16866300    3.77721800
 C                  0.34124900   -2.38440700    3.20763200
 H                 -0.56856600   -0.67710000    2.19192900
 C                 -1.21929500   -3.95225900    4.21133700
 H                 -3.32675600   -3.46181100    3.99610900
 C                  0.09198000   -3.55824400    3.92736000
 H                  1.36475400   -2.08214400    2.99598800
 H                 -1.40565800   -4.86553500    4.77227300
 H                  0.92380500   -4.16761000    4.27109300

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


