! 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    0.4055365933   2.1254306149   0.6235183682
N   -1.3627838415   0.9211204090  -0.0955402970
N   -1.3365191221  -1.3950108740  -0.3114522050
N   -3.2096542863  -0.2232730920  -0.9136742490
C    2.0508402793  -0.2337316333   0.9362483916
C    3.0311650047  -0.0429967360  -0.2221561522
C    0.6195376809  -0.2382015953   0.4893261266
C    4.4874264237  -0.0613278806   0.2210528841
C   -0.0615543134  -1.3796584902   0.1357685389
C   -0.0553855909   1.0125655136   0.3637185473
C   -1.9593339520  -0.2467708680  -0.4224605630
C    5.4551806678   0.1208219813  -0.9379015765
C    0.5914185181  -2.7232172916   0.2361221701
C   -4.1399183198   0.8813757479  -0.7677566708
C   -4.6789690230   1.0530686456   0.6421611732
H    2.2050045884   0.5626144075   1.6686970339
H    2.2866921614  -1.1648192136   1.4568188561
H    2.8697613343  -0.8286236806  -0.9678900141
H    2.8133767654   0.9040105085  -0.7257065484
H    4.6516291501   0.7253516362   0.9637261548
H    4.6991486699  -1.0072231439   0.7289064737
H   -1.8609387651   1.7967683522  -0.1975247309
H    5.2915498967   1.0730781657  -1.4461305060
H    5.3373223932  -0.6707264389  -1.6805032965
H    6.4927324363   0.1027432447  -0.6018314486
H   -0.0679372299  -3.5011716339  -0.1409610803
H    0.8404437937  -2.9644359641   1.2710468919
H    1.5223771151  -2.7608925626  -0.3308001878
H   -3.6212798498  -1.1394916174  -1.0044698369
H   -3.6763227455   1.8039761885  -1.1208548560
H   -4.9589878285   0.6883411325  -1.4572320433
H   -5.1940689167   0.1516280507   0.9745094970
H   -3.8895838025   1.2761203601   1.3608552300
H   -5.3926556086   1.8765752458   0.6696943415
*