! 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   -0.5513650828   2.5554986649   0.3648009278
N    1.2314909591   1.2269348239   0.0061993070
N    1.1964026720  -1.0777753167   0.2955814204
N    3.1339339633  -0.0167634389  -0.3963094586
C   -2.2706817568   0.3318923210   0.9854723002
C   -3.1485374308   0.6488258831  -0.2327390650
C   -0.8103531983   0.2106222392   0.6578410960
C   -3.2227338133  -0.4682576831  -1.2696880242
C   -0.1083265594  -0.9738495171   0.6280208052
C   -0.0989536857   1.4080421413   0.3494772901
C    1.8454687915   0.0176054735  -0.0255677425
C   -4.0993124681  -1.6384187266  -0.8450040151
C   -0.7662565463  -2.2734269916   0.9795593855
C    3.8894538061  -1.2521554537  -0.4124205648
C    3.8498838845   1.1955111380  -0.7415513700
H   -2.6280391836  -0.5801479235   1.4662042816
H   -2.4107036801   1.1254450835   1.7241376839
H   -2.7781738706   1.5608356823  -0.7042160213
H   -4.1599081362   0.8799214871   0.1166486926
H   -3.6153989400  -0.0587840923  -2.2042492187
H   -2.2131661846  -0.8216319318  -1.5032765754
H    1.7415989987   2.0685472729  -0.2274475311
H   -5.1357050171  -1.3217351158  -0.7127933666
H   -3.7738433240  -2.0803214073   0.0982523406
H   -4.0919175060  -2.4319440600  -1.5934568361
H   -1.2142512630  -2.2394444993   1.9734276981
H   -0.0440992079  -3.0854664152   0.9598975618
H   -1.5654736221  -2.5158358733   0.2780260200
H    4.7213335106  -1.1985479339   0.2909152301
H    3.2576931249  -2.0876753748  -0.1372714856
H    4.2929667730  -1.4352710078  -1.4085693795
H    3.9185168118   1.8899393353   0.0986805309
H    4.8636962054   0.9306904022  -1.0257041594
H    3.4003698984   1.7100262268  -1.5933192469
*