%nprocshared=12
%mem=20GB
%chk=NiBrIMes2
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiBr(IMes)2 big basis

0 2
 C                 -0.07853600    0.02473000   -0.19535800
 C                  1.01339800    0.74496700   -0.54803100
 C                  1.63165800   -1.45847700   -0.52057100
 N                  0.31327300   -1.31125300   -0.18494900
 N                  2.04178200   -0.17382800   -0.74767300
 Ni                 2.70771600   -3.09063200   -0.59323700
 C                  3.78817400   -4.58527000   -1.24553500
 N                  5.10698500   -4.86328900   -1.01165400
 N                  3.37826600   -5.63826900   -2.01467800
 C                  5.50031100   -6.05594100   -1.61353900
 C                  4.40727600   -6.54845100   -2.24500300
 H                  6.50969700   -6.42864300   -1.53381700
 H                  4.25770800   -7.44393800   -2.82810800
 H                 -1.08642300    0.32510500    0.04513300
 H                  1.16290900    1.80609200   -0.67440000
 C                  2.05841300   -5.79307000   -2.56190200
 C                  1.04999100   -6.35229100   -1.76357600
 C                  1.83694900   -5.41634900   -3.89662200
 C                 -0.20538500   -6.55117200   -2.34797000
 C                  0.56454900   -5.63210500   -4.43479900
 C                 -0.46688500   -6.19944800   -3.67636000
 H                 -0.99996500   -6.98166000   -1.74390000
 H                  0.37314600   -5.34192300   -5.46566000
 C                  6.01436300   -4.01238400   -0.29097500
 C                  6.48579900   -2.84896100   -0.91393400
 C                  6.43256200   -4.39534200    0.99495500
 C                  7.39374200   -2.05031800   -0.20735900
 C                  7.33224900   -3.56063700    1.66270800
 C                  7.82183200   -2.38378600    1.08010100
 H                  7.77107300   -1.14739400   -0.67938200
 H                  7.65589900   -3.83398000    2.66484900
 C                 -0.59615100   -2.39412800    0.07464800
 C                 -1.06163800   -3.15412500   -1.00871500
 C                 -1.02213900   -2.62867800    1.39092400
 C                 -1.96536800   -4.18735000   -0.74250400
 C                 -1.92256600   -3.67736000    1.60738300
 C                 -2.39546200   -4.47338500    0.55763100
 H                 -2.33741700   -4.78321100   -1.57175300
 H                 -2.25580500   -3.88081200    2.62277600
 C                  3.36055300    0.21331700   -1.16900600
 C                  4.37766800    0.32488900   -0.21036400
 C                  3.57052000    0.51837500   -2.52478700
 C                  5.62750000    0.78572700   -0.63945700
 C                  4.83902400    0.96513900   -2.90584400
 C                  5.87707000    1.11032000   -1.97634300
 H                  6.42575500    0.88276000    0.09165200
 H                  5.02230300    1.20122400   -3.95193600
 C                  2.93277600   -4.77257600   -4.71038400
 H                  3.31044400   -3.87093300   -4.21219100
 H                  3.78983000   -5.44351900   -4.84505200
 H                  2.56687600   -4.48717700   -5.70131400
 C                  1.30718600   -6.69306200   -0.31959600
 H                  2.16866000   -7.36384100   -0.21001900
 H                  1.53725300   -5.78777700    0.25676100
 H                  0.43352700   -7.17600500    0.12926200
 C                 -1.85070400   -6.36268300   -4.25676400
 H                 -1.81734000   -6.57173200   -5.33191100
 H                 -2.40083200   -7.17312500   -3.76616800
 H                 -2.43778400   -5.44290600   -4.12384800
 C                  5.91108300   -5.65448700    1.63796600
 H                  6.20148700   -6.55012400    1.07493000
 H                  6.29733200   -5.75846600    2.65690200
 H                  4.81689900   -5.62583900    1.68643000
 C                  6.01946800   -2.45194800   -2.29183300
 H                  6.03899800   -3.30059500   -2.98576200
 H                  4.98703200   -2.08426700   -2.25665300
 H                  6.64741700   -1.65660300   -2.70202400
 C                  8.80269400   -1.51109500    1.82708100
 H                  9.78263900   -1.99883600    1.91616100
 H                  8.95443400   -0.55147100    1.32141600
 H                  8.45445400   -1.30553800    2.84657400
 C                  4.13898500   -0.07000900    1.22305500
 H                  3.27316200    0.45366100    1.64726800
 H                  3.92475700   -1.14368000    1.29880100
 H                  5.01465600    0.15180800    1.84071600
 C                  2.46520400    0.34662000   -3.53804500
 H                  1.60857000    0.99658600   -3.32234600
 H                  2.82024100    0.57917100   -4.54657700
 H                  2.08834400   -0.68361100   -3.53751500
 C                  7.25104900    1.54854300   -2.42240100
 H                  7.19732100    2.34164300   -3.17728400
 H                  7.84967800    1.91539700   -1.58184800
 H                  7.79929400    0.71118300   -2.87607800
 C                 -0.59540500   -2.87830900   -2.41587600
 H                 -0.62554500   -1.80757400   -2.64953500
 H                  0.44043500   -3.21051000   -2.54758000
 H                 -1.21446300   -3.40913000   -3.14375200
 C                 -0.51688400   -1.78385700    2.53210000
 H                 -0.86552800   -0.74595400    2.45603400
 H                 -0.85982500   -2.18284200    3.49194700
 H                  0.57814600   -1.77416400    2.53762400
 C                 -3.32455600   -5.63465000    0.81976500
 H                 -3.89113400   -5.49780000    1.74731300
 H                 -4.03793600   -5.77342000   -0.00082900
 H                 -2.75907400   -6.57155900    0.91860100
 Br                 2.66420100   -3.70862800    1.93285000

 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        


