%nproc=12
%Mem=20GB
%Chk=NiIMes2_ossts_PhI_t_ossts_bb
#p sp SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full guess=(read,mix)

[NiI(IMes)2] oss ts PhI big basis triplet then ossts

0 1
 C                 -1.17007400    1.77062000   -0.00023500
 C                 -0.09898200    2.51495100   -0.36758000
 C                  0.56380700    0.31828700   -0.38547900
 N                 -0.75473600    0.44117500   -0.01412600
 N                  0.94471100    1.61970000   -0.59530400
 Ni                 1.65404000   -1.19991400   -0.59697300
 C                  2.78556500   -2.65655800   -1.06572600
 N                  4.04418200   -3.01838400   -0.63951100
 N                  2.50610000   -3.60269600   -2.01818500
 C                  4.51729400   -4.14300900   -1.31001900
 C                  3.54746800   -4.51339600   -2.18056400
 H                  5.48962300   -4.56262400   -1.10361600
 H                  3.49319600   -5.32383300   -2.89106900
 H                 -2.17717600    2.05074900    0.26672200
 H                  0.02521000    3.58011900   -0.48877500
 C                  1.27493900   -3.68210800   -2.75270900
 C                  0.18760600   -4.35826200   -2.18039300
 C                  1.21650500   -3.12100500   -4.03870900
 C                 -0.96581200   -4.51202600   -2.95747700
 C                  0.03821400   -3.28840100   -4.77200100
 C                 -1.05598200   -3.99345100   -4.25356000
 H                 -1.81574600   -5.04128700   -2.53347400
 H                 -0.02805500   -2.85819900   -5.76920200
 C                  4.78241300   -2.33496200    0.38518400
 C                  5.29743100   -1.06143500    0.11335800
 C                  4.93522800   -2.95039100    1.64052600
 C                  5.93202900   -0.37409300    1.15655100
 C                  5.58551000   -2.23156400    2.64538800
 C                  6.07253000   -0.93572100    2.42883000
 H                  6.31737500    0.62523600    0.96615900
 H                  5.68159000   -2.67931400    3.63188700
 C                 -1.61674800   -0.67393700    0.25448300
 C                 -2.01237900   -1.48717200   -0.82137500
 C                 -2.05604400   -0.90936700    1.56692700
 C                 -2.81723500   -2.59545500   -0.54283800
 C                 -2.85891700   -2.03333600    1.79518700
 C                 -3.23506800   -2.89532300    0.75925600
 H                 -3.12615000   -3.23734100   -1.36414100
 H                 -3.19497200   -2.23930500    2.80922300
 C                  2.24050400    2.02324400   -1.06478000
 C                  3.19393100    2.47183400   -0.13816700
 C                  2.49533700    1.99262400   -2.44517000
 C                  4.41435000    2.94236100   -0.63401200
 C                  3.73406500    2.46387600   -2.89292600
 C                  4.69891200    2.95350000   -2.00457900
 H                  5.16382800    3.29898100    0.06930800
 H                  3.94922500    2.44778300   -3.95929600
 C                  2.38473400   -2.33663600   -4.58276600
 H                  2.66392000   -1.53167200   -3.89148100
 H                  3.27311200   -2.96751900   -4.71114200
 H                  2.14116000   -1.89055100   -5.55189100
 C                  0.25180900   -4.84995600   -0.75746900
 H                  1.11256200   -5.50945000   -0.59170400
 H                  0.36603700   -3.99876800   -0.07387800
 H                 -0.65798400   -5.39349800   -0.48567700
 C                 -2.32660000   -4.13192500   -5.05735100
 H                 -2.11468600   -4.36464700   -6.10751500
 H                 -2.97347100   -4.91940100   -4.65624600
 H                 -2.90111600   -3.19537100   -5.04539500
 C                  4.36946500   -4.32125300    1.91677700
 H                  4.93712100   -5.10829000    1.40416200
 H                  4.38711400   -4.53699700    2.98896900
 H                  3.33175000   -4.39175600    1.57380200
 C                  5.15180000   -0.43775300   -1.25038800
 H                  5.35114200   -1.16355900   -2.04756700
 H                  4.12972900   -0.07171300   -1.39821100
 H                  5.83625100    0.40566900   -1.36931100
 C                  6.71922000   -0.17226800    3.55969100
 H                  7.59342800   -0.70564600    3.95451900
 H                  7.04635300    0.82280300    3.24020800
 H                  6.01737500   -0.04674100    4.39429700
 C                  2.91999400    2.40486700    1.34266000
 H                  2.01802400    2.96442200    1.61848300
 H                  2.75902300    1.36483500    1.65232300
 H                  3.76162600    2.80694000    1.91508100
 C                  1.47080600    1.43417800   -3.40048600
 H                  0.53048000    1.99830700   -3.36159700
 H                  1.84001600    1.45345000   -4.43045600
 H                  1.23042600    0.39701500   -3.13548700
 C                  6.04277700    3.42428100   -2.50621100
 H                  5.98259000    3.79106200   -3.53672900
 H                  6.44764600    4.22677000   -1.87941400
 H                  6.77387700    2.60379000   -2.49467400
 C                 -1.57553700   -1.18299200   -2.23140400
 H                 -1.63925200   -0.11081900   -2.44916500
 H                 -0.53143800   -1.48105900   -2.38022400
 H                 -2.19155100   -1.72254700   -2.95488900
 C                 -1.70688200    0.02634600    2.69827900
 H                 -2.36872100    0.90304600    2.70486800
 H                 -1.81508200   -0.47553100    3.66503000
 H                 -0.67924400    0.39046000    2.61891400
 C                 -4.05261300   -4.13394500    1.03790500
 H                 -4.63986800   -4.03214500    1.95702400
 H                 -4.74087400   -4.35661900    0.21428500
 H                 -3.40175300   -5.01029800    1.16216800
 C                  2.27717200   -2.10719500    4.30171000
 C                  2.08769900   -3.38709700    4.83109200
 C                  2.98567400   -1.14923900    5.03464200
 C                  2.60206300   -3.70670400    6.09407100
 H                  1.54995900   -4.14095200    4.25922000
 C                  3.49675600   -1.46898000    6.29822800
 H                  3.15234300   -0.15799500    4.61747100
 C                  3.30838900   -2.74937100    6.82879400
 H                  2.45217600   -4.70439100    6.50212400
 H                  4.04535600   -0.71926600    6.86516600
 H                  3.70985200   -2.99972300    7.80757000
 I                  1.68606000   -1.63885400    2.14523900
 
 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
6-311+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
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




