%nprocshared=12
%mem=20GB
%chk=trans-NiBrPhITMe2_bb
#p sp SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

trans-NiBr(Ph)(ITMe)2 big basis

0 1
 C                 -0.66896500    2.17674800    1.02809700
 C                  0.23501700    2.11763700    0.00813700
 C                 -0.10165400    4.32006000    0.49435600
 N                 -0.85687800    3.53533600    1.30332300
 N                  0.56528700    3.44244900   -0.29671900
 C                 -1.75559400    4.04550200    2.32636600
 H                 -1.62008700    5.12566100    2.38825400
 H                 -2.79628900    3.81975100    2.07257600
 H                 -1.51785200    3.60141100    3.29752900
 C                  1.50185300    3.83346600   -1.33821900
 H                  1.10026000    3.59631100   -2.32843500
 H                  1.66438000    4.90887700   -1.26163300
 H                  2.45672000    3.31718700   -1.20197400
 C                  0.84136800    0.95937000   -0.70853900
 H                  0.64751200    1.00412600   -1.78788300
 H                  1.93009300    0.92433900   -0.57231700
 H                  0.42751000    0.02000300   -0.33186700
 C                 -1.37540100    1.10522700    1.78683500
 H                 -1.10799800    0.12076500    1.39325000
 H                 -1.11318200    1.12328900    2.85269400
 H                 -2.46553900    1.21133700    1.71700400
 C                 -0.13491000    8.17184000    0.25373000
 N                  0.62966700    8.95854300   -0.54424500
 N                 -1.00002800    9.03412800    0.84445100
 C                  0.25184800   10.30264500   -0.46089300
 C                  1.70492200    8.46128500   -1.38786800
 C                 -0.78563400   10.35081700    0.42367400
 C                 -2.02637200    8.63657900    1.79456800
 C                  0.93777900   11.37395800   -1.23887000
 H                  1.86828500    7.41068400   -1.14517000
 H                  1.44170600    8.55687800   -2.44626900
 H                  2.62653200    9.01796700   -1.19442000
 C                 -1.59534600   11.49309400    0.93589200
 H                 -3.02434400    8.81508900    1.38217000
 H                 -1.90388600    7.57275900    1.99897800
 H                 -1.91636600    9.19512700    2.72892300
 H                  0.45128500   12.33841000   -1.06882200
 H                  1.99243500   11.47419900   -0.95120700
 H                  0.91115100   11.16961900   -2.31677700
 H                 -2.66424800   11.35851600    0.72638200
 H                 -1.48675100   11.61126300    2.02185300
 H                 -1.27597200   12.42685700    0.46504900
 Ni                -0.06378000    6.24793800    0.42444000
 C                 -1.39779300    6.14856900   -0.93087800
 C                 -1.06012900    6.16094800   -2.29940900
 C                 -2.76942900    6.05349200   -0.62074900
 C                 -2.03263800    6.07760200   -3.30274800
 H                 -0.01489100    6.23882000   -2.59203000
 C                 -3.74989800    5.97390600   -1.61668400
 H                 -3.08271700    6.03863400    0.42134700
 C                 -3.38660000    5.98388400   -2.96673900
 H                 -1.73217300    6.08775900   -4.34936400
 H                 -4.79997200    5.90269900   -1.33730300
 H                 -4.14529000    5.92066600   -3.74331200
 Br                 1.71970100    6.35416100    2.19747700

 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      
****
N 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
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        


