! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
O   -0.8977441848  -2.7564334432  -0.5497378898
O    2.5596462061   2.2536745760   0.3240358069
O    0.5674805413   3.2644050195   0.4948520712
N   -1.0100007885  -0.4987570556  -0.2624390452
N    1.0371994814  -1.5920533068  -0.4820680531
N   -1.5448331176   1.5911575251   0.1280557915
N    0.7806286623   1.0048652931   0.0295970619
C    3.3607836496  -2.3257803856  -0.4735381096
C    1.9062581942  -2.7493088916  -0.5844115596
C   -2.4121697948  -0.4272002155  -0.2552462271
C    3.7370603071  -1.7049322624   0.8677632897
C   -2.7328114187   0.9051471248  -0.0073040408
C   -0.5000932646   0.7636280839  -0.0225402886
C   -0.2815585191  -1.7106187847  -0.4415994921
C   -3.4160535701  -1.3651425083  -0.4429546782
C   -4.0360420187   1.3564853019   0.0684480280
C    5.2050227112  -1.3124437706   0.9288254162
C   -4.7299062389  -0.9173340523  -0.3681924721
C   -5.0394924157   0.4164914106  -0.1164188357
C    1.2282284980   2.2566663162   0.2981306796
C    3.2093138997   3.4926710962   0.5873685823
H    3.6018557458  -1.6325363314  -1.2857336457
H    3.9725598032  -3.2151861689  -0.6419899524
H    1.6654860642  -3.4669894101   0.2037378147
H    1.7427611455  -3.2544070471  -1.5385882601
H    3.1301812897  -0.8166201251   1.0647758790
H    3.5080036802  -2.4135206400   1.6689754922
H    1.4287334961  -0.6621990536  -0.3387639014
H   -3.2062568016  -2.4025025393  -0.6395081245
H   -4.2591967979   2.3963875607   0.2630201621
H    5.4431850622  -0.5611517950   0.1734674225
H    5.4644267839  -0.8931496482   1.9014621069
H    5.8559964749  -2.1713807413   0.7555813544
H   -5.5298194626  -1.6309853450  -0.5107645189
H   -6.0743043977   0.7257778900  -0.0645257874
H    2.9503864135   3.8852119242   1.5709088383
H    4.2748917781   3.2813698979   0.5614663696
H    2.9785254166   4.2407239034  -0.1713574331
H   -1.4346948438   2.5780483588   0.3138588372
*