%nprocshared=24
%mem=100GB
%chk=tetNiBrPhIMes2_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

tet-NiBr(Ph)(IMes)2

0 1
 C                  0.50703700    0.42886500   -0.08991900
 C                  0.70964200    1.47582000   -0.91666300
 C                  2.23923500   -0.14417100   -1.48118000
 N                  1.42949400   -0.55403600   -0.45591200
 N                  1.75492900    1.11693700   -1.75858000
 Ni                 3.98506700   -0.69303400   -2.42695100
 C                  3.97681900   -2.52307800   -3.00876200
 N                  4.81919800   -3.45426500   -2.43432500
 N                  3.61415600   -3.10555200   -4.19831700
 C                  5.00051200   -4.55187200   -3.27795500
 C                  4.24537600   -4.33648200   -4.37699900
 H                  5.62935400   -5.38120500   -2.99381900
 H                  4.07524300   -4.93410600   -5.25891300
 H                 -0.19770000    0.27229700    0.71121000
 H                  0.22128300    2.43448000   -0.99407200
 C                  2.50506300   -2.73119300   -5.04691000
 C                  1.22706900   -3.17143500   -4.64485100
 C                  2.70295700   -2.08482200   -6.27607900
 C                  0.13381700   -2.87884800   -5.46203600
 C                  1.57362800   -1.82530600   -7.06624000
 C                  0.28610800   -2.19749700   -6.67588400
 H                 -0.85631200   -3.20516600   -5.15112200
 H                  1.71463300   -1.31814000   -8.01809300
 C                  5.24687700   -3.54454400   -1.04828700
 C                  6.43785100   -2.94998600   -0.59492300
 C                  4.48874800   -4.38716300   -0.21025200
 C                  6.80459000   -3.15173100    0.74200600
 C                  4.92102600   -4.58418800    1.10457400
 C                  6.06200000   -3.95631500    1.60943800
 H                  7.71515000   -2.67931400    1.10337400
 H                  4.34163100   -5.23867700    1.75049400
 C                  1.33124000   -1.84583200    0.17290100
 C                  0.20771200   -2.63535200   -0.13652000
 C                  2.22870900   -2.19604500    1.19236800
 C                  0.01520100   -3.81551800    0.58966500
 C                  1.97309700   -3.36907000    1.91000800
 C                  0.88007200   -4.19233500    1.62261900
 H                 -0.84131700   -4.44324700    0.35346000
 H                  2.65313200   -3.64677000    2.71068800
 C                  2.16608400    1.97851100   -2.83563100
 C                  2.82646000    3.18562600   -2.56221200
 C                  1.79470000    1.61797500   -4.14404700
 C                  3.21413800    3.97574900   -3.65451000
 C                  2.20081500    2.43820400   -5.19713400
 C                  2.93375300    3.61114500   -4.97365800
 H                  3.75218300    4.90116700   -3.46069700
 H                  1.93626200    2.15745300   -6.21440600
 C                  4.06107300   -1.66416200   -6.77013500
 H                  4.34353400   -0.69105900   -6.35641800
 H                  4.84008600   -2.36979900   -6.47572600
 H                  4.06056400   -1.58119200   -7.86211700
 C                  1.04576300   -3.96121600   -3.37586300
 H                 -0.00316100   -4.23121900   -3.23018100
 H                  1.63551900   -4.88532000   -3.39580900
 H                  1.37607700   -3.39263400   -2.50408000
 C                 -0.91579100   -1.85750600   -7.52278000
 H                 -0.63541800   -1.66462300   -8.56371300
 H                 -1.65772200   -2.66417400   -7.51009000
 H                 -1.41430600   -0.95474000   -7.14395000
 C                  3.23188600   -5.06726400   -0.68955100
 H                  3.39806700   -5.65022600   -1.60126100
 H                  2.84403300   -5.74212700    0.07729700
 H                  2.45430700   -4.33193000   -0.90911100
 C                  7.34368800   -2.15138100   -1.48886900
 H                  8.23843200   -1.83808000   -0.94185500
 H                  7.66703700   -2.74052400   -2.35399800
 H                  6.83974200   -1.25710200   -1.85798400
 C                  6.46483100   -4.12659700    3.05363500
 H                  7.54900700   -4.03867400    3.18406900
 H                  5.99867600   -3.35396100    3.68052300
 H                  6.14833800   -5.09905800    3.44728600
 C                  3.07019400    3.68330300   -1.15948800
 H                  3.13882900    2.86798900   -0.43943300
 H                  4.00421800    4.25152900   -1.10965400
 H                  2.25831100    4.35614700   -0.84885100
 C                  0.96090500    0.39136500   -4.39538200
 H                  0.07107900    0.37567400   -3.75372600
 H                  0.63496900    0.34941500   -5.43646300
 H                  1.52765300   -0.51653100   -4.18244000
 C                  3.41153600    4.44632900   -6.13650000
 H                  2.60994800    4.61525100   -6.86587700
 H                  3.78477000    5.42171300   -5.80733300
 H                  4.22753200    3.93965600   -6.66888600
 C                 -0.80220200   -2.21091700   -1.17715100
 H                 -0.32998600   -1.75672300   -2.05307700
 H                 -1.39335700   -3.06841300   -1.51209700
 H                 -1.50128100   -1.47018400   -0.76861600
 C                  3.42239500   -1.33523200    1.50350700
 H                  3.12892100   -0.29915100    1.70804900
 H                  3.96431600   -1.72085600    2.37154500
 H                  4.11078800   -1.29191400    0.65408000
 C                  0.67165200   -5.48373800    2.37488400
 H                  1.03611000   -5.41233900    3.40578000
 H                 -0.38556900   -5.76962200    2.40253500
 H                  1.21873000   -6.30660200    1.89347700
 C                  5.34434900   -0.42476100   -3.79008600
 C                  5.28140700    0.89088300   -4.29562600
 C                  6.28061200   -1.27524200   -4.40061900
 C                  6.09053000    1.32468500   -5.35164300
 H                  4.60547100    1.60597900   -3.84464400
 C                  7.11942500   -0.84570500   -5.43591300
 H                  6.36788900   -2.30719700   -4.08214500
 C                  7.02535700    0.45776000   -5.92637300
 H                  6.00203300    2.35053300   -5.70605600
 H                  7.83501600   -1.54168600   -5.87109600
 H                  7.66803200    0.79355400   -6.73719700
 Br                 5.21105800    0.89190600   -0.90746500

 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        


