! 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    2.0489382582   1.6356417091   1.0611940865
O   -2.5223115614   1.8083881805  -0.4117718983
O    0.2059925037  -0.3153062091   1.5756090127
O    4.9224297633  -1.6194450450   2.3120682585
O   -1.6034743948  -2.6005377521  -1.1828299177
O    3.3093333756  -1.4663898551  -2.0414030146
O   -5.8507210081  -1.1998900135   0.0643559148
O   -1.5991119858   0.8742696559   2.1198380975
N    3.4867180558   0.0516907934   1.6893086484
N   -2.0245754301  -0.3762812592  -0.8493577090
N    2.6775060330   0.1268735472  -0.5281628344
N   -4.1755575416   0.3395880808  -0.1861757723
C   -0.2266947800   1.6360245156   0.3443499949
C    1.0820546762   2.0816671392   0.1857341558
C   -1.1964499517   2.1519112466  -0.5194876697
C    1.4211771434   3.0247578822  -0.7666573056
C   -0.8713728616   3.0733079502  -1.4952002192
C    0.4374643336   3.5194366424  -1.6037390441
C   -0.6183008498   0.7031789991   1.4353660765
C    2.7629742520   0.5468659591   0.7098905861
C   -2.9089688367   0.5200065421  -0.4851212388
C    4.1724663526  -1.0424449397   1.3851042449
C   -2.4495589047  -1.6347333961  -0.8600851961
C    3.3659052078  -0.9706940243  -0.8129925244
C   -4.5892169544  -0.9212195366  -0.2226681147
C    4.1438408670  -1.6295625195   0.1258449624
C   -3.7534577244  -1.9831648910  -0.5453975227
C    4.9628936129  -1.0540388066   3.6195000159
C   -0.2705317465  -2.2499017510  -1.5521377995
C    2.6555087716  -0.7075515078  -3.0564767905
C   -6.7321201056  -0.1368007147   0.4179664885
H    2.4441831761   3.3653678437  -0.8480689394
H   -1.6405708467   3.4471012075  -2.1571827490
H    0.6909577284   4.2521160946  -2.3570641061
H    4.7011150016  -2.5248549728  -0.1071590160
H   -4.0981053354  -3.0066119725  -0.5537039084
H   -0.0712204188  -0.8728921709   2.3203321521
H    5.6221058677  -1.6972151922   4.1959197525
H    5.3685787611  -0.0428689154   3.6108046553
H    3.9780860141  -1.0428812511   4.0854630005
H    0.2273337043  -1.6808627219  -0.7689486948
H    0.2490890511  -3.1916979316  -1.7058687647
H   -0.2595450980  -1.6794481543  -2.4805120230
H    1.6347149275  -0.4442678012  -2.7865650624
H    3.2051075846   0.2076601596  -3.2782195723
H    2.6456613222  -1.3417785400  -3.9384767415
H   -6.3996447863   0.3805504214   1.3172113281
H   -6.8428818447   0.5830087996  -0.3922493041
H   -7.6926310237  -0.6060800801   0.6114704880
*