! 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
S   -2.1811763408   0.1565484499   1.0885942979
O   -0.5417481337   0.7358296372  -2.2468423810
N   -1.6314945727  -0.2021386327  -0.4709817087
C    1.1008062911  -1.3577454997   0.9606412108
C    0.2539650288  -2.5109038031   0.4203721948
C    2.3499360478  -1.0604219698   0.1389861681
C   -0.3715421350  -2.3178986774  -0.9617728838
C    3.2583610448  -0.0148499648   0.7842919596
C   -1.6904776505  -1.5586105670  -0.9951852449
C    2.6892582097   1.4023009377   0.8273672366
C    2.5767063417   2.0534652631  -0.5433952237
C   -1.0060870276   0.8327464604  -1.1118460551
C   -1.0136336047   1.9956082492  -0.2409066404
C   -1.5978691622   1.7597354567   0.9456794824
H    1.4108824908  -1.6193248232   1.9776350761
H    0.5015425690  -0.4512417187   1.0656272734
H   -0.5334576227  -2.7513162146   1.1424233086
H    0.8921070083  -3.3985134694   0.3805451085
H    2.0742083224  -0.7409362545  -0.8703454482
H    2.9177274004  -1.9880158205   0.0127514720
H   -0.5944752624  -3.2991672714  -1.3884303024
H    0.3384360126  -1.8536108929  -1.6485305475
H    4.2137900961   0.0100190790   0.2504922590
H    3.4923297684  -0.3388502711   1.8034472870
H   -2.4485253692  -2.0994605129  -0.4271313464
H   -2.0608168998  -1.5021121977  -2.0193615241
H    1.7099276210   1.4023745002   1.3149061466
H    3.3346755187   2.0187019972   1.4588203715
H    3.5531649926   2.1100295209  -1.0297097423
H    1.9109238031   1.5042131068  -1.2099074991
H    2.1902562342   3.0710826210  -0.4680936505
H   -0.5849780850   2.9413672103  -0.5348993073
H   -1.7375110804   2.4508082361   1.7639005586
*