%nprocshared=12
%mem=20GB
%chk=NiClIPhen2
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiCl(IPhen)2

0 2
 C                 -0.00840500    0.05869000   -0.14866800
 C                  1.13518900    0.77440500   -0.27820100
 C                  1.69540400   -1.43660100   -0.45276100
 N                  0.35087900   -1.28202500   -0.25801900
 N                  2.15904300   -0.15179100   -0.46563700
 Ni                 2.71198700   -3.09629300   -0.58852100
 C                  3.72318900   -4.61372400   -1.28238300
 N                  5.07059400   -4.83420900   -1.22313000
 N                  3.24769700   -5.73833100   -1.89351900
 C                  5.42122600   -6.06187500   -1.77986200
 C                  4.26833700   -6.63470000   -2.20328800
 H                  6.44549400   -6.39888600   -1.81957200
 H                  4.07127400   -7.57819700   -2.68864800
 H                 -1.03150200    0.36438700    0.00665900
 H                  1.32401400    1.83665800   -0.25746600
 C                  1.87337600   -5.97856900   -2.23829100
 C                  1.05632600   -6.67561800   -1.33802700
 C                  1.41506100   -5.55326500   -3.49541100
 C                 -0.24352000   -6.99158800   -1.75097800
 C                  0.10902400   -5.88835400   -3.86164400
 C                 -0.72631600   -6.62443400   -3.01092300
 H                 -0.89268800   -7.53475400   -1.06821300
 H                 -0.26433800   -5.57013500   -4.83287600
 C                  6.03674300   -3.89279100   -0.72605300
 C                  6.42249300   -2.82959000   -1.55687200
 C                  6.59891300   -4.09436000    0.54419200
 C                  7.41318400   -1.96205000   -1.08937200
 C                  7.57690000   -3.19046300    0.97305800
 C                  7.99715700   -2.12255700    0.17211400
 H                  7.73117000   -1.13962000   -1.72351500
 H                  8.02099500   -3.32659800    1.95678200
 C                 -0.60168200   -2.35811400   -0.23188800
 C                 -1.04078900   -2.89358600   -1.45181800
 C                 -1.09537500   -2.80225800    1.00460700
 C                 -2.00245000   -3.90734500   -1.41045100
 C                 -2.04491400   -3.82902600    0.99416000
 C                 -2.50890000   -4.39296000   -0.20021900
 H                 -2.35931600   -4.32886700   -2.34533800
 H                 -2.43224700   -4.19436700    1.94284500
 C                  3.52522000    0.23726900   -0.68461500
 C                  4.37253900    0.39729100    0.42029800
 C                  3.94615100    0.49663200   -1.99848400
 C                  5.66580800    0.87784100    0.18358700
 C                  5.24728900    0.97165500   -2.18551700
 C                  6.11345200    1.18486000   -1.10547400
 H                  6.33769700    1.01261300    1.02797800
 H                  5.59124200    1.18082800   -3.19628200
 Cl                 2.73407100   -3.73488200    1.77254900
 H                  7.09456025    1.57992412   -1.26749541
 H                  8.72994102   -1.42846922    0.52731780
 H                  6.27505827   -4.90011544    1.16931301
 H                  5.96140162   -2.68273899   -2.51119350
 H                  4.03410532    0.15403886    1.40578825
 H                  3.29270808    0.31727717   -2.82658073
 H                 -0.74303437   -2.37816912    1.92161556
 H                 -0.64194420   -2.54371316   -2.38101756
 H                 -3.21376166   -5.19784116   -0.18484491
 H                 -1.71261818   -6.89621329   -3.32436203
 H                  2.04655464   -4.97534697   -4.13738181
 H                  1.41558402   -6.93641289   -0.36446668

 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













