! 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    0.0704646061  -1.0978191159   0.1095191999
O   -3.6534647705   0.3403035145   0.1650298019
O   -1.4289939075  -1.1530358457   1.7660968366
O    0.1616612747   1.3747344005  -2.2730317815
N   -0.4951132276   1.6008011652  -0.1017864303
N    1.7755998312   1.4746572478  -0.6950346507
N    3.9245733094   1.0002667283  -0.8037787516
C   -0.3285352669   0.9383073721   1.1971181624
C   -1.1033106588   1.6040391803   2.3245559588
C   -1.8726111189   1.8369149333  -0.5381661962
C   -0.6559767103  -0.5509196008   1.0637200332
C    0.4208328738   1.4551010280  -1.0920686865
C   -0.7291798468   3.0634177854   2.5242115659
C   -2.6762698496   0.5991362142  -0.7403018141
C   -0.1202556546  -2.4892612922  -0.1951216868
C    0.9651510493  -2.9044198253  -1.1585089826
C   -2.6372344899  -0.3961508462  -1.6611882883
C    2.3771900613  -2.8217711670  -0.5732620634
C    2.3889615543   2.2188725509   0.2914369099
C    2.7572031713   0.7672838781  -1.3227486973
C   -3.6484491825  -1.3311218137  -1.2900658491
C   -4.2283557766  -0.8317391828  -0.1745190423
C    3.7064888558   1.9120190029   0.2007396589
C    2.5543701659  -3.7079940651   0.6168162274
C    2.8155302005  -3.2818073450   1.8472003166
H    0.7264100614   0.9777511047   1.4749325857
H   -2.1804675969   1.5023021148   2.1859554700
H   -0.8676162419   1.0516675750   3.2350885992
H   -1.8392192073   2.4197235190  -1.4554136843
H   -2.3595429889   2.4729322426   0.1998810487
H   -0.9644582653   3.6822068226   1.6576266663
H   -1.2743300758   3.4756937573   3.3726112039
H    0.3347231428   3.1779895294   2.7374420758
H   -1.1088068391  -2.6222819645  -0.6390230957
H   -0.0767148235  -3.0780142288   0.7232408177
H    0.9047712392  -2.3020338490  -2.0685476192
H    0.7498610724  -3.9332803054  -1.4580113432
H   -1.9627955661  -0.4616505542  -2.4993551919
H    2.6174377246  -1.7908742064  -0.3055678115
H    3.0854307969  -3.1132661801  -1.3538095301
H    1.8605835365   2.9178071720   0.9167879545
H    2.5503857590   0.1000694039  -2.1443956305
H   -3.9074830468  -2.2500837583  -1.7900361790
H   -5.0325382505  -1.1765450895   0.4551037570
H    4.5129909437   2.3038732144   0.7991344179
H    2.4363749271  -4.7744932933   0.4417454348
H    2.9248641604  -3.9698171374   2.6757379088
H    2.9337782893  -2.2278483030   2.0729245626
*