%nprocshared=4
%mem=3172MB
%chk=cis-NiBrPhIMes2
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

cis-NiBrPhIMes2 from iodide

0 1
 C                  0.59160308    0.45801526    0.00000000
 C                  0.77833608    1.50581326   -0.82982500
 C                  2.26320408   -0.13339074   -1.45312700
 N                  1.48727108   -0.53574774   -0.40046000
 N                  1.78688208    1.13494526   -1.71058400
 Ni                 3.97533408   -0.69835974   -2.44774100
 C                  3.99985508   -2.53335374   -3.00915400
 N                  4.85293308   -3.45690074   -2.44307000
 N                  3.62392108   -3.11919274   -4.19319400
 C                  5.02685108   -4.55746574   -3.28348100
 C                  4.25731908   -4.34818174   -4.37432700
 H                  5.65967808   -5.38464674   -3.00189600
 H                  4.07630108   -4.95060374   -5.25079500
 H                 -0.08915392    0.30555626    0.82244800
 H                  0.30236308    2.47212926   -0.88595000
 C                  2.50288408   -2.74888674   -5.02942400
 C                  1.23591008   -3.22631274   -4.63307400
 C                  2.68037008   -2.06740074   -6.24276900
 C                  0.13042608   -2.92129074   -5.42940400
 C                  1.53973208   -1.79953874   -7.01365000
 C                  0.26088208   -2.19799374   -6.62124500
 H                 -0.85139292   -3.27419174   -5.12133600
 H                  1.66544708   -1.26524374   -7.95270800
 C                  5.29526808   -3.52989074   -1.06126500
 C                  6.51433208   -2.96761074   -0.64371700
 C                  4.52014208   -4.32066074   -0.19010600
 C                  6.88191908   -3.12274474    0.69872900
 C                  4.94953308   -4.46993374    1.13196400
 C                  6.11124308   -3.85565974    1.60507800
 H                  7.81348108   -2.67374674    1.03485500
 H                  4.35401308   -5.07924674    1.80638600
 C                  1.34816608   -1.84494474    0.18579300
 C                  0.24369308   -2.61440074   -0.22735200
 C                  2.16240908   -2.22770274    1.26087800
 C                 -0.01212292   -3.81125374    0.44802700
 C                  1.84587208   -3.41984574    1.92295200
 C                  0.77236408   -4.22489674    1.53121800
 H                 -0.85459492   -4.42269274    0.13239200
 H                  2.45977708   -3.72360774    2.76679900
 C                  2.17148908    1.98346426   -2.80695500
 C                  2.82954808    3.19962126   -2.56761500
 C                  1.78252708    1.59507526   -4.10376900
 C                  3.20474208    3.96499526   -3.68234600
 C                  2.17737608    2.39154826   -5.17856000
 C                  2.91280008    3.56953426   -4.98943100
 H                  3.74044208    4.89670226   -3.51465800
 H                  1.89985708    2.08998226   -6.18635400
 C                  4.02784508   -1.62447874   -6.74683000
 H                  4.30069708   -0.64794474   -6.33490500
 H                  4.81899508   -2.32053074   -6.46266300
 H                  4.01501008   -1.53908074   -7.83857800
 C                  1.07874508   -4.08246174   -3.40397500
 H                  0.03033908   -4.34596574   -3.24341200
 H                  1.65261108   -5.01261474   -3.49544700
 H                  1.44227908   -3.57289574   -2.51050800
 C                 -0.95340392   -1.84552774   -7.44480200
 H                 -0.68823392   -1.63652474   -8.48662400
 H                 -1.69505992   -2.65232174   -7.43347500
 H                 -1.44624292   -0.94846974   -7.04533900
 C                  3.25764808   -5.00566974   -0.64571300
 H                  3.40747808   -5.57578474   -1.56811700
 H                  2.89604408   -5.69344074    0.12268500
 H                  2.46671108   -4.27729974   -0.83646000
 C                  7.45078108   -2.26582274   -1.58654600
 H                  8.37187008   -1.98037974   -1.06967900
 H                  7.72109708   -2.91347074   -2.42853600
 H                  6.99930808   -1.36156674   -1.99560200
 C                  6.51332108   -3.96855374    3.05490800
 H                  7.60212608   -3.94594574    3.17514600
 H                  6.10576508   -3.12965974    3.63538300
 H                  6.13588008   -4.89245374    3.50725700
 C                  3.08307008    3.74587626   -1.18324800
 H                  3.06706108    2.97465126   -0.41315000
 H                  4.05501608    4.24669326   -1.13658300
 H                  2.31719408    4.49239526   -0.93015000
 C                  0.93421808    0.37076326   -4.32027600
 H                  0.07415608    0.35861326   -3.63998200
 H                  0.56274108    0.33515626   -5.34618300
 H                  1.50291108   -0.54258274   -4.13638100
 C                  3.37553608    4.37984726   -6.17548400
 H                  2.56531108    4.52973226   -6.89936700
 H                  3.74899108    5.36324126   -5.87167900
 H                  4.18733408    3.86406326   -6.70530700
 C                 -0.67313192   -2.14141474   -1.33045300
 H                 -0.11560192   -1.76850174   -2.19519000
 H                 -1.32561992   -2.95247174   -1.66588500
 H                 -1.31388992   -1.32013774   -0.98553600
 C                  3.33978308   -1.39478974    1.68900800
 H                  3.09813808   -0.32748674    1.70908900
 H                  3.68860208   -1.69265274    2.68247500
 H                  4.17208408   -1.51629474    0.98813400
 C                  0.49592508   -5.53481174    2.22742400
 H                  0.83706808   -5.51735774    3.26826300
 H                 -0.57222992   -5.77872074    2.21964400
 H                  1.02111208   -6.35934874    1.72522500
 C                  5.33509508   -0.42953674   -3.79278100
 C                  5.26378608    0.89569626   -4.26891500
 C                  6.27396408   -1.26536374   -4.41759200
 C                  6.07591408    1.35641726   -5.31100800
 H                  4.57797408    1.59806126   -3.81120200
 C                  7.11218408   -0.80912874   -5.44138400
 H                  6.36228908   -2.30393674   -4.12313700
 C                  7.01495908    0.50508526   -5.90116000
 H                  5.98414508    2.38888426   -5.64301200
 H                  7.83066808   -1.49244374   -5.89089000
 H                  7.65893108    0.86152926   -6.70180300
 Br                 5.16409062    0.60952446   -0.99158276

 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     




