! 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   -0.4806216396   2.3085162450   0.5858227245
N    1.3770341580   1.1258109522   0.0974658559
N    1.4406071750  -1.1972823298   0.0363611217
N    3.3383247022   0.0323541867  -0.4457354468
C   -2.0714140584  -0.0846822795   0.9338116671
C   -2.9603145320   0.0015428429  -0.3079582244
C   -0.6089870752  -0.0642028539   0.6034617245
C   -4.4467129206  -0.0395698818   0.0184345341
C    0.1363349861  -1.1991552507   0.3795404191
C    0.0353438185   1.1971144914   0.4447395454
C    2.0440522620  -0.0390009093  -0.1017652387
C   -5.3218611059   0.0439818670  -1.2225925275
C   -0.4810454560  -2.5576339342   0.5112873565
C    4.1289107369  -1.1589769777  -0.6778993265
C    4.0088508679   1.3077876504  -0.5991959564
H   -2.3192894574  -0.9917936786   1.4903141247
H   -2.3100415915   0.7474864886   1.6007772353
H   -2.7151649595  -0.8220476244  -0.9865309302
H   -2.7299976304   0.9229525206  -0.8517400325
H   -4.6721021952  -0.9614432432   0.5633473252
H   -4.6928602448   0.7822866046   0.6975993577
H    1.8475480358   2.0140791740  -0.0189215950
H   -5.1212254005  -0.7844160302  -1.9046868923
H   -5.1441132647   0.9705786584  -1.7717625232
H   -6.3823999804   0.0109752167  -0.9696913629
H   -0.8044365373  -2.7463945717   1.5364872619
H    0.2306488349  -3.3315626848   0.2346061312
H   -1.3622815793  -2.6617547055  -0.1230374664
H    4.5223343565  -1.1607021922  -1.6948871074
H    4.9691666133  -1.1995342012   0.0160598996
H    3.5251817739  -2.0475706277  -0.5403546979
H    5.0414467791   1.1252104612  -0.8809480426
H    3.5617526911   1.9172796767  -1.3871946266
H    4.0240791901   1.8816626162   0.3297242062
*