%nprocshared=20
%mem=44000MB
%chk=NiBrPhIMes2
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiBrPhIMes2 from NiIPhIMes2

0 1
 C                 -0.55771727    1.54993513    0.00000000
 C                  0.55541673    2.30469813    0.08775600
 C                  1.23153673    0.14730513   -0.29133700
 N                 -0.14227927    0.23697413   -0.21415700
 N                  1.63772973    1.44534513   -0.09238000
 Ni                 2.33097073   -1.44815487   -0.64379000
 C                  3.38299373   -3.09598787   -0.97038900
 N                  4.72350973   -3.32719587   -0.78154900
 N                  2.90275273   -4.33847987   -1.31052300
 C                  5.05185973   -4.66711287   -0.97721900
 C                  3.90851373   -5.30067387   -1.31586400
 H                  6.06364273   -5.02261087   -0.86061800
 H                  3.70301073   -6.33193387   -1.55622000
 H                 -1.60229327    1.80425913    0.08121200
 H                  0.69468373    3.35884913    0.26678800
 C                  1.55925573   -4.68010587   -1.70344300
 C                  0.75239373   -5.43542287   -0.83430700
 C                  1.14420573   -4.36917587   -3.00975900
 C                 -0.53979327   -5.76147887   -1.26081900
 C                 -0.15509227   -4.71997087   -3.38948500
 C                 -1.01771727   -5.39966887   -2.52347600
 H                 -1.18293727   -6.32457187   -0.58761900
 H                 -0.49409427   -4.46744287   -4.39190700
 C                  5.76607473   -2.35562287   -0.56364500
 C                  6.52660673   -1.95627987   -1.67800300
 C                  6.04738173   -1.89925887    0.73008200
 C                  7.55065073   -1.03017987   -1.47322800
 C                  7.06522873   -0.94647587    0.87943200
 C                  7.82085173   -0.49660987   -0.20656500
 H                  8.13417973   -0.69557287   -2.32818900
 H                  7.28115173   -0.56584587    1.87494100
 C                 -1.12838627   -0.81815187   -0.17002100
 C                 -1.44545927   -1.54078087   -1.32830900
 C                 -1.82846827   -1.02042787    1.03486300
 C                 -2.46797327   -2.49211287   -1.26035100
 C                 -2.83904127   -1.98646487    1.05438200
 C                 -3.16975727   -2.73845987   -0.07761000
 H                 -2.71856927   -3.05148187   -2.15709000
 H                 -3.37611027   -2.15892187    1.98468300
 C                  2.97616873    1.97571213   -0.01905800
 C                  3.79619073    1.65950813    1.07319400
 C                  3.39313673    2.86691813   -1.02487800
 C                  5.07451273    2.23117413    1.12161700
 C                  4.66598173    3.42973413   -0.91796700
 C                  5.52699973    3.11699613    0.14121400
 H                  5.72709073    1.97665013    1.95330600
 H                  5.00815173    4.10380713   -1.70031500
 C                  2.09457973   -3.77676287   -4.01943300
 H                  2.76490273   -3.03777787   -3.58187800
 H                  2.72100973   -4.56868287   -4.45367600
 H                  1.55029973   -3.30091887   -4.84083700
 C                  1.26129173   -5.99715487    0.47112600
 H                  1.58343673   -7.03799487    0.32567800
 H                  2.10583173   -5.43573887    0.87070500
 H                  0.47081973   -6.00124587    1.22790400
 C                 -2.41324027   -5.78018487   -2.95677600
 H                 -2.44224127   -6.81411887   -3.32715500
 H                 -3.12191327   -5.71508687   -2.12421100
 H                 -2.77429927   -5.13472487   -3.76484600
 C                  5.33754073   -2.45905387    1.93377000
 H                  5.68417673   -3.48101787    2.14090100
 H                  5.53359273   -1.85313287    2.82362200
 H                  4.25747173   -2.51518387    1.78760200
 C                  6.21328273   -2.47130687   -3.06037500
 H                  6.40309573   -3.54804487   -3.14733400
 H                  5.15889073   -2.30388087   -3.30472800
 H                  6.82059173   -1.95925187   -3.81197000
 C                  8.91102373    0.53333413   -0.03233100
 H                  9.88703473    0.13384013   -0.33660700
 H                  8.71968673    1.41752213   -0.65224100
 H                  8.99231373    0.86326513    1.00836800
 C                  3.35587273    0.70569313    2.14877400
 H                  2.31360673    0.86945613    2.44124100
 H                  3.41902073   -0.32668887    1.79507500
 H                  3.98574773    0.80178813    3.03879500
 C                  2.52962873    3.15221213   -2.22814900
 H                  1.67210773    3.78976213   -1.98141100
 H                  3.10890273    3.65913713   -3.00504500
 H                  2.13557773    2.22139613   -2.64983800
 C                  6.90191173    3.73636913    0.21767500
 H                  6.84275073    4.80052413    0.48323100
 H                  7.52607673    3.24085813    0.96784300
 H                  7.41844573    3.67691113   -0.74773000
 C                 -0.69614027   -1.32204687   -2.60977700
 H                 -0.50050927   -0.26093887   -2.79446300
 H                  0.27040073   -1.82802887   -2.54964100
 H                 -1.24061727   -1.73525187   -3.46410000
 C                 -1.53216827   -0.23441587    2.29072000
 H                 -2.09437427    0.70814913    2.31811200
 H                 -1.81884327   -0.81315487    3.17455100
 H                 -0.47082227    0.00956713    2.37992700
 C                 -4.23291727   -3.80831187   -0.01440000
 H                 -5.00670227   -3.56532387    0.72252200
 H                 -4.71877327   -3.95130787   -0.98586800
 H                 -3.79652527   -4.77238287    0.27918600
 C                  3.11347173   -0.56094487   -2.16567100
 C                  2.55674873   -0.51082487   -3.45913800
 C                  4.34038873    0.10350113   -1.99898300
 C                  3.19252073    0.13835413   -4.52496600
 H                  1.61113673   -0.99385087   -3.66296800
 C                  4.98648373    0.75534513   -3.05472000
 H                  4.81141773    0.12510113   -1.02472500
 C                  4.41959373    0.77616013   -4.32959800
 H                  2.72232773    0.14360913   -5.50706400
 H                  5.93716873    1.25007013   -2.86972300
 H                  4.92006473    1.28216113   -5.15221600
 Br                 1.55714312   -2.37899970    1.30012840

 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
6-31G*
****

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     




