! 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    0.4064698377   2.1807696346  -0.6887698301
N   -1.3855840993   0.9634004993  -0.0563050859
N   -1.2929776178  -1.3145965164   0.4054424393
N   -3.2706589214  -0.1869331990   0.6594419726
C    2.1713670349  -0.1075416429  -0.5541860568
C    2.9872472700   0.2697910074   0.6848379873
C    0.6978999847  -0.1422834563  -0.2794657181
C    4.4909349342   0.3363149395   0.4389500163
C    0.0253446110  -1.2767591427   0.1118410109
C   -0.0372148002   1.0771713147  -0.3657930945
C   -1.9705300295  -0.1952552844   0.3204822869
C    5.1253795575  -1.0149130535   0.1422064036
C    0.7401096114  -2.5868894634   0.2315520743
C   -4.2197763152   0.8487822208   0.2935342798
C   -4.5872426302   0.8571322223  -1.1800841775
H    2.4994378613  -1.0752791706  -0.9384537858
H    2.3815515850   0.6144190007  -1.3475556258
H    2.6381651914   1.2397485449   1.0491301971
H    2.7834785708  -0.4479927023   1.4869773652
H    4.6933861350   1.0275616683  -0.3852428165
H    4.9722589619   0.7688260207   1.3200731576
H   -1.9273775368   1.8171187939  -0.1082475059
H    4.9338818666  -1.7240874385   0.9503522412
H    6.2072493255  -0.9279863418   0.0328786221
H    4.7445880796  -1.4578868670  -0.7792430487
H    1.1121704801  -2.9227268800  -0.7381713540
H    0.0749103394  -3.3539577407   0.6204571193
H    1.6031980493  -2.5148102339   0.8948995763
H   -3.6534456025  -1.1099452656   0.7975284510
H   -5.1092139049   0.6785569290   0.8965624181
H   -3.8410822345   1.8238356273   0.6055819787
H   -5.3222744509   1.6379755568  -1.3760225243
H   -3.7245812718   1.0481349787  -1.8191537029
H   -5.0235206208  -0.0964322493  -1.4780182698
*