%nprocshared=12
%mem=22000MB
%chk=NiITMe2IPh
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiITMe2.IPh from NiIITMe2

0 1
 C                 -0.34525278    0.24044389    0.00000000
 C                  0.15250822    0.21184389   -1.27212100
 C                 -0.01494978    2.40488989   -0.65050700
 N                 -0.44313778    1.58661389    0.34895200
 N                  0.34006522    1.54319789   -1.64398900
 C                 -0.92850178    2.05564189    1.63906500
 H                 -0.93195178    3.14577389    1.62598500
 H                 -1.94298578    1.68551389    1.81778000
 H                 -0.27159278    1.71205889    2.44328800
 C                  0.88132622    1.95658889   -2.93029600
 H                  0.25312122    1.58664789   -3.74669000
 H                  0.90336222    3.04788389   -2.95323400
 H                  1.89843422    1.57357389   -3.05873300
 C                  0.47753622   -0.92697311   -2.17774400
 H                 -0.10601178   -0.88744311   -3.10651000
 H                  1.53858322   -0.92871411   -2.45813000
 H                  0.25964122   -1.87873011   -1.68550900
 C                 -0.74008278   -0.85819911    0.92727600
 H                 -0.57943478   -1.83117511    0.45499000
 H                 -0.15412478   -0.83294811    1.85471500
 H                 -1.79908978   -0.79049311    1.20780200
 C                  0.04259322    6.27799589   -0.96089600
 N                  0.99748822    7.11144989   -1.45611400
 N                 -1.00591278    7.10655189   -0.69890100
 C                  0.56583822    8.43652189   -1.49315600
 C                  2.32561322    6.67831589   -1.86715700
 C                 -0.71257878    8.43397489   -1.01069200
 C                 -2.27107178    6.66865189   -0.12787500
 C                  1.42807422    9.54801189   -1.98852600
 H                  2.37478522    5.59314189   -1.77253000
 H                  2.51308222    6.96607589   -2.90643700
 H                  3.08954522    7.12578389   -1.22468400
 C                 -1.69305078    9.53990989   -0.81056100
 H                 -3.10307778    6.94540389   -0.78285900
 H                 -2.23725378    5.58264989   -0.02118700
 H                 -2.42314678    7.12191989    0.85673000
 H                  0.90167922   10.50288989   -1.90812500
 H                  2.35674222    9.62534889   -1.40929500
 H                  1.70930122    9.40574589   -3.03992100
 H                 -2.60900978    9.37903189   -1.39356700
 H                 -1.98817578    9.63292789    0.24235100
 H                 -1.26053278   10.49422689   -1.12298500
 Ni                 0.17250022    4.35393689   -0.62733300
 I                  1.87417180    4.47415265    1.17273978
 C                  3.31510338    4.57594825    2.69699495
 C                  2.93608258    4.92767228    3.99279774
 C                  4.65105054    4.29183788    2.41402036
 C                  3.89296892    4.99590267    5.00518842
 H                  1.88289162    5.15234916    4.21539800
 C                  5.60819342    4.35908387    3.42682111
 H                  4.94992324    4.01443465    1.39281931
 C                  5.22941376    4.71117806    4.72223327
 H                  3.59439733    5.27373909    6.02644179
 H                  6.66138849    4.13462170    3.20350269
 H                  5.98369720    4.76498412    5.52064277

 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
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              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
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657



