%nprocshared=24
%mem=100GB
%chk=NiClPhIMes_3
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiCl(Ph)(IMes) isomer 3

0 1
 Ni                -0.07695600    0.35077500    0.26583400
 C                  0.81240200   -0.45515700    1.59060000
 N                  0.41488500   -1.55238600    2.33680900
 N                  2.09207100   -0.22111500    2.06286000
 C                  1.41134800   -1.97467300    3.21702600
 C                 -0.85565100   -2.20108400    2.19029100
 C                  2.46318600   -1.13921700    3.04577700
 C                  2.94704000    0.82264800    1.57803500
 H                  1.27516300   -2.82311400    3.86999600
 C                 -1.86163200   -1.95118000    3.13766600
 C                 -1.04987300   -3.09494800    1.12288300
 H                  3.43312900   -1.10959600    3.51814800
 C                  3.64266300    0.63313300    0.37213900
 C                  3.08138700    1.99821000    2.33434900
 C                 -3.08360500   -2.61797700    2.99441700
 C                 -1.63496500   -0.96951100    4.26000500
 C                 -2.28923700   -3.73432900    1.01710200
 C                  0.03688800   -3.32620200    0.10507400
 C                  4.48739900    1.65775200   -0.06767000
 C                  3.44837300   -0.62391500   -0.43557000
 C                  3.94189600    2.99329200    1.85863300
 C                  2.29022300    2.18829700    3.60470300
 C                 -3.31702400   -3.51089700    1.94199800
 H                 -3.87176900   -2.43105700    3.72081500
 H                 -0.83130200   -1.29504300    4.93172200
 H                 -1.33919900    0.01015900    3.86493000
 H                 -2.54318800   -0.84047800    4.85680000
 H                 -2.45339300   -4.42780200    0.19466000
 H                  0.99317600   -3.57182700    0.58207200
 H                 -0.22826800   -4.13751300   -0.58018600
 H                  0.20301900   -2.40812700   -0.47606600
 C                  4.65534200    2.84012300    0.66348200
 H                  5.02912000    1.52755700   -1.00225100
 H                  3.63081200   -1.52305500    0.16536800
 H                  2.40815500   -0.68491600   -0.78543600
 H                  4.11560400   -0.64597800   -1.30299400
 H                  4.05201100    3.91195400    2.43126900
 H                  2.55816300    1.44618100    4.36668900
 H                  2.45882000    3.18376900    4.02708100
 H                  1.21634800    2.07119600    3.41322900
 C                 -4.65560500   -4.19427900    1.78757600
 C                  5.60804300    3.91276200    0.19131600
 H                 -4.54939300   -5.19074600    1.34383600
 H                 -5.16626100   -4.30258100    2.75078000
 H                 -5.31973300   -3.61623600    1.13044300
 H                  6.60854000    3.76815600    0.62222600
 H                  5.71916800    3.90092100   -0.89862300
 H                  5.26891300    4.91109000    0.48991700
 C                  0.75985089   -0.81801969   -1.00698697
 C                  1.97008335   -0.45385589   -1.59791297
 C                  0.15795778   -2.03120896   -1.34082015
 C                  2.57787472   -1.30244428   -2.52295846
 H                  2.44396169    0.50301641   -1.33508887
 C                  0.76630035   -2.88061864   -2.26539164
 H                 -0.79580447   -2.31846431   -0.87504020
 C                  1.97600408   -2.51639269   -2.85657127
 H                  3.53147761   -1.01518867   -2.98924404
 H                  0.29170878   -3.83728988   -2.52810291
 H                  2.45544248   -3.18533739   -3.58591903
 Cl                -1.00964702    1.65349408    1.68449904

 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
****
Cl 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













