%nprocshared=24
%Mem=100GB
%Chk=NiIMes2_oa_PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IMes)2 OA PhCl TS

0 1
 C                  1.69109400    2.23697100    0.02199400
 C                  2.67475700    2.49339300   -0.86091600
 C                  2.37882100    0.20091600   -0.82538400
 N                  1.50343300    0.85434000    0.02884000
 N                  3.08561500    1.26004200   -1.36622700
 Ni                 2.66090300   -1.67962700   -1.32976000
 C                  4.32295500   -2.91117900   -1.21342200
 N                  5.05171200   -3.22478700   -0.08624700
 N                  4.77395300   -3.86094200   -2.11292400
 C                  5.89513100   -4.31714900   -0.27826800
 C                  5.72126600   -4.71556100   -1.55666500
 H                  6.53758600   -4.68494100    0.50668300
 H                  6.17522300   -5.51006300   -2.12827400
 H                  1.09833000    2.89072800    0.64188500
 H                  3.12210800    3.41912700   -1.18631000
 C                  4.48743300   -3.92825900   -3.51925400
 C                  3.79415600   -5.03233300   -4.03654900
 C                  5.02457700   -2.93256700   -4.35361300
 C                  3.57642800   -5.07860900   -5.42048800
 C                  4.76751200   -3.01316100   -5.72396000
 C                  4.03388300   -4.07216100   -6.27551500
 H                  3.02450500   -5.92017700   -5.83363200
 H                  5.16792300   -2.24203400   -6.37885800
 C                  5.19633000   -2.42971100    1.10439600
 C                  6.10188400   -1.35559500    1.06273400
 C                  4.58200500   -2.83768600    2.29583000
 C                  6.31429100   -0.62852500    2.23766200
 C                  4.84668800   -2.09575500    3.45337600
 C                  5.68835000   -0.97882400    3.44093100
 H                  7.00391000    0.21261000    2.21818300
 H                  4.37207600   -2.39496500    4.38513300
 C                  0.40886700    0.31728000    0.79356500
 C                 -0.90156800    0.68489100    0.43633600
 C                  0.66703900   -0.45662000    1.93332600
 C                 -1.95659900    0.21444000    1.22868000
 C                 -0.41619500   -0.89483000    2.69771200
 C                 -1.73634700   -0.58021100    2.35736800
 H                 -2.97518500    0.47800100    0.95171200
 H                 -0.22253500   -1.50295300    3.57894600
 C                  4.08452800    1.22957600   -2.39930200
 C                  5.39152200    1.63499900   -2.07789000
 C                  3.69450000    0.97838600   -3.72785600
 C                  6.32519100    1.73606400   -3.11696900
 C                  4.65893900    1.10948200   -4.73072500
 C                  5.97797700    1.48214800   -4.44710000
 H                  7.34336100    2.03567400   -2.87768600
 H                  4.37038300    0.91354600   -5.76115600
 C                  5.90525500   -1.85024500   -3.78699300
 H                  5.33501000   -1.15555400   -3.16690600
 H                  6.69057700   -2.27996100   -3.15347500
 H                  6.38390500   -1.28215800   -4.58708000
 C                  3.30151700   -6.15818200   -3.15776400
 H                  4.05266700   -6.95581200   -3.08396400
 H                  3.08347200   -5.82771000   -2.13814100
 H                  2.39205600   -6.60352300   -3.57390100
 C                  3.73455400   -4.11078800   -7.75486100
 H                  3.45410100   -5.11709100   -8.08394100
 H                  2.90089300   -3.43922500   -8.00106100
 H                  4.59676900   -3.78424400   -8.34805400
 C                  3.65125100   -4.02212100    2.32772600
 H                  4.12643500   -4.92203700    1.91949200
 H                  3.33266900   -4.24042900    3.35174000
 H                  2.75707400   -3.83125900    1.72295900
 C                  6.87032900   -1.04855700   -0.19763900
 H                  7.43553500   -1.92744000   -0.53190800
 H                  6.20370600   -0.76752100   -1.01687800
 H                  7.57987600   -0.23386900   -0.03418000
 C                  5.90523000   -0.16008700    4.69063500
 H                  5.79642100   -0.76861400    5.59520400
 H                  6.89987800    0.29946300    4.70388000
 H                  5.17001900    0.65368500    4.75609400
 C                  5.77811300    2.01334600   -0.66767500
 H                  5.44461000    3.03090900   -0.42771700
 H                  5.33159800    1.34563100    0.07460100
 H                  6.86464000    1.99060100   -0.54573400
 C                  2.28061900    0.58964400   -4.06536700
 H                  1.55620300    1.28727400   -3.62858300
 H                  2.12934500    0.56696600   -5.14884600
 H                  2.04860000   -0.40043800   -3.66528200
 C                  7.00706600    1.56122400   -5.54811800
 H                  7.82002300    2.25041500   -5.29464000
 H                  7.45991300    0.57631700   -5.72962800
 H                  6.55975000    1.88972100   -6.49307400
 C                 -1.20061200    1.56491000   -0.75729900
 H                 -0.49642700    1.39773100   -1.57722600
 H                 -2.21107600    1.36935700   -1.13104700
 H                 -1.14916600    2.62909900   -0.49379200
 C                  2.07526800   -0.80373600    2.31326800
 H                  2.69275000    0.09299200    2.44835300
 H                  2.10193400   -1.38300200    3.23946200
 H                  2.54405000   -1.39340200    1.52279400
 C                 -2.88865500   -1.10924300    3.17695600
 H                 -3.80095400   -0.52445300    3.01675500
 H                 -3.11360000   -2.15044300    2.90893200
 H                 -2.65778200   -1.09595000    4.24870100
 C                  0.89622400   -2.23169600   -1.75911400
 C                 -0.25162700   -1.45600100   -2.09317300
 C                  1.44774500   -3.08766700   -2.75542700
 C                 -0.65432500   -1.35275200   -3.41086800
 H                 -0.77998100   -0.93878100   -1.30647100
 C                  1.02123600   -2.95417300   -4.09518200
 H                  2.05252700   -3.93151500   -2.46542700
 C                 -0.00060500   -2.07931100   -4.43478400
 H                 -1.49144500   -0.70258300   -3.65879200
 H                  1.47410400   -3.58943300   -4.85088800
 H                 -0.33577400   -1.99382000   -5.46521100
 Cl                 0.65931900   -3.25617100    0.02631000

  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
****
N Cl 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





