%nprocshared=12
%mem=20GB
%chk=cis-NiBrPhITMe2_sqp
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput 
gfprint pop=full

cis-NiBrPh(ITMe)2

0 1
 C                  0.21453300    0.51534300   -0.76398700
 C                  1.17630200    0.01109500    0.05928800
 C                 -0.06902800   -1.75019700   -0.69646700
 N                 -0.52706900   -0.58009500   -1.21698200
 N                  0.98081200   -1.37373600    0.07979400
 Ni                -0.74732700   -3.58120300   -1.02482400
 C                  0.79345400   -4.06999900   -2.00458100
 N                  1.76860300   -4.94471900   -1.63704200
 N                  1.18008500   -3.64199500   -3.23678400
 C                  2.74563100   -5.07522700   -2.62927700
 C                  2.37410200   -4.24736700   -3.64468800
 C                 -1.69155500   -5.64520100   -2.86962600
 C                 -2.18751600   -6.89062700   -3.27031700
 C                 -1.42763000   -5.34055000   -1.52048900
 C                 -2.40936100   -7.89165000   -2.32301800
 H                 -2.39375400   -7.08074800   -4.32258800
 C                 -1.66987000   -6.36767700   -0.58779000
 C                 -2.14453000   -7.62333600   -0.97697600
 H                 -2.78767800   -8.86492400   -2.62735100
 H                 -1.51680000   -6.16775900    0.47050600
 H                 -2.32516000   -8.38965100   -0.22497700
 C                 -1.72072200   -0.47201800   -2.04272700
 H                 -1.46695600   -0.11233700   -3.04638300
 H                 -2.18560500   -1.45674700   -2.09567400
 H                 -2.43590100    0.21411900   -1.58091900
 C                 -0.10220500    1.91686600   -1.16481200
 H                 -0.08019300    2.04370300   -2.25480300
 H                 -1.09886400    2.22120700   -0.82082000
 H                  0.62341300    2.61163900   -0.73358600
 C                  2.25153100    0.68536900    0.84366000
 H                  3.24558200    0.29037000    0.59784200
 H                  2.25914800    1.75845200    0.63480600
 H                  2.10683700    0.56021700    1.92458800
 C                  1.76381900   -2.31159900    0.86675400
 H                  1.18643600   -3.23093300    0.95796100
 H                  2.72458000   -2.52719800    0.38494700
 H                  1.94319200   -1.90643200    1.86602300
 C                  1.74611700   -5.72956100   -0.41169400
 H                  1.68444900   -6.79597600   -0.64590700
 H                  2.64532700   -5.53527500    0.18233400
 H                  0.85765200   -5.45310000    0.15310300
 C                  0.43277400   -2.68414300   -4.03375000
 H                  0.97616800   -1.73631900   -4.11644400
 H                  0.25048200   -3.08395500   -5.03549800
 H                 -0.52199900   -2.51108700   -3.53960200
 C                  3.91331200   -5.99109900   -2.48036800
 H                  4.52423500   -5.73373100   -1.60549300
 H                  3.59535000   -7.03441600   -2.36110100
 H                  4.55647600   -5.93842400   -3.36268300
 C                  3.00787400   -3.96031200   -4.96425300
 H                  2.35332500   -4.24170500   -5.79920000
 H                  3.24706300   -2.89530600   -5.08004700
 H                  3.93874500   -4.52346300   -5.07006400
 H                 -1.50753000   -4.89021900   -3.63403000
 Br                -2.47859917   -3.13442690    0.40597571

 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   











