%nprocshared=24
%Mem=100GB
%Chk=NiIXy2_ClPh_spt
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IXy)2 ClPh ossts single point triplet

0 3
 C                 -0.50151000    1.03082200    0.08683100
 C                  0.52950600    1.81514600   -0.31024300
 C                  1.25105700   -0.35928500   -0.41626100
 N                 -0.04867600   -0.28490800    0.01868900
 N                  1.58439300    0.95556100   -0.61281500
 Ni                 2.33920300   -1.89108700   -0.67804600
 C                  3.42985100   -3.34969200   -1.20722100
 N                  4.71183900   -3.65837000   -0.82383800
 N                  3.10910100   -4.37450300   -2.05837700
 C                  5.16430100   -4.83442000   -1.41837200
 C                  4.15288500   -5.28834000   -2.19698600
 H                  6.15289500   -5.22474200   -1.23303500
 H                  4.07042100   -6.15944000   -2.82839600
 H                 -1.50368200    1.27477100    0.40361200
 H                  0.61822000    2.88624300   -0.40720200
 C                  1.84231000   -4.52603600   -2.71939500
 C                  0.78510500   -5.13161000   -2.02042700
 C                  1.72680900   -4.10538700   -4.05472600
 C                 -0.40778500   -5.35964000   -2.71710200
 C                  0.51135800   -4.33920900   -4.70970300
 C                 -0.54207000   -4.97511300   -4.05144200
 H                 -1.23599800   -5.83822400   -2.20212200
 H                  0.39642000   -4.02345800   -5.74350700
 C                  5.50542800   -2.86409200    0.07244700
 C                  6.02186100   -1.64168900   -0.38813300
 C                  5.75745900   -3.35290100    1.36571200
 C                  6.79621600   -0.88435900    0.50013800
 C                  6.53843400   -2.56431200    2.21974500
 C                  7.05038800   -1.33800700    1.79397100
 H                  7.20128700    0.06635400    0.16609700
 H                  6.74015600   -2.91810600    3.22760200
 C                 -0.85608700   -1.42458000    0.35382700
 C                 -1.34978700   -2.22892100   -0.68629600
 C                 -1.13791100   -1.67879900    1.70705100
 C                 -2.13810000   -3.33343700   -0.33854800
 C                 -1.93111500   -2.79244500    2.00930700
 C                 -2.42434600   -3.61642200    0.99669800
 H                 -2.52731600   -3.97118200   -1.12691700
 H                 -2.15677800   -3.01282800    3.04959600
 C                  2.87740700    1.41543900   -1.03885600
 C                  3.88910600    1.55980700   -0.07529700
 C                  3.06448900    1.74416500   -2.39148400
 C                  5.11483800    2.09046000   -0.49512600
 C                  4.30961600    2.26030400   -2.77135600
 C                  5.32207100    2.44479300   -1.82871500
 H                  5.91069700    2.21980700    0.23297700
 H                  4.48019300    2.52141200   -3.81268200
 C                  2.86950500   -3.40142100   -4.74309700
 H                  3.12574300   -2.47273400   -4.21772500
 H                  3.77734600   -4.01621700   -4.76012500
 H                  2.60947700   -3.14974500   -5.77587200
 C                  0.92517600   -5.47434800   -0.56049300
 H                  1.80375400   -6.10352900   -0.37233100
 H                  1.05742100   -4.55850800    0.02826500
 H                  0.03871400   -5.99902100   -0.19222900
 C                  5.19808300   -4.67536700    1.82723500
 H                  5.71535800   -5.52015900    1.35457500
 H                  5.30336700   -4.78348200    2.91058800
 H                  4.13584000   -4.75637800    1.57890400
 C                  5.73480300   -1.14782000   -1.78231600
 H                  5.87376200   -1.93973400   -2.52747100
 H                  4.69285800   -0.81318600   -1.85874100
 H                  6.38385600   -0.30771400   -2.04129300
 C                  3.66078500    1.12230900    1.34797500
 H                  2.78973700    1.62333600    1.78875100
 H                  3.46158100    0.04463000    1.38595300
 H                  4.53430600    1.33642200    1.97063400
 C                  1.96343400    1.52081900   -3.39806500
 H                  1.06567100    2.10227500   -3.15559400
 H                  2.28933700    1.80323200   -4.40384600
 H                  1.66291700    0.46580400   -3.41728400
 C                 -1.02047500   -1.93175000   -2.12637000
 H                 -1.13789900   -0.86638500   -2.35612500
 H                  0.02397500   -2.19419100   -2.33756800
 H                 -1.66067800   -2.50599800   -2.80062400
 C                 -0.59527300   -0.79213500    2.79948100
 H                 -1.08917900    0.18792000    2.80750100
 H                 -0.74534400   -1.25069900    3.78118300
 H                  0.47689100   -0.62183400    2.66460500
 C                  2.29383800   -3.12228500    3.71089600
 C                  1.15904900   -3.72347000    4.24037500
 C                  3.42078100   -2.87340300    4.48390700
 C                  1.15349900   -4.08881700    5.59379800
 H                  0.28869200   -3.90558600    3.61232600
 C                  3.41169500   -3.24188800    5.83626000
 H                  4.29741100   -2.40352700    4.04187500
 C                  2.27862200   -3.84805200    6.39045600
 H                  0.27259300   -4.56070500    6.02562800
 H                  4.28707700   -3.05511700    6.45593100
 H                  2.27252600   -4.13245200    7.43977000
 Cl                 2.30646700   -2.56854200    1.71155300
 H                  6.28021600    2.85512400   -2.13721600
 H                 -1.47508900   -5.16105100   -4.57739500
 H                  7.65305500   -0.73763900    2.47080800
 H                 -3.03665900   -4.47841800    1.24923900

  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
6-311+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





