! 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   -2.7892488269   0.1177777153  -1.2513065339
O   -0.9665947292   0.5949019945   2.0118096596
N   -1.9832700835  -0.3286910770   0.1715501204
C    1.5297166926  -1.5598919509   0.5558586544
C    0.6828721883  -1.4679392566  -0.7082456300
C    2.8694364519  -0.8372841914   0.4534989950
C   -0.6243413169  -2.2476199257  -0.6354799584
C    2.7404718896   0.6726762199   0.2735564795
C   -1.6251513432  -1.7211343370   0.3856967990
C    4.0560090614   1.4271920792   0.4414160601
C    5.1120588387   1.0598700581  -0.5918294679
C   -1.5804670601   0.7230184540   0.9549644416
C   -2.0187455182   1.9622493926   0.3335830474
C   -2.6621232023   1.7719709769  -0.8285946028
H    1.7089102972  -2.6158662355   0.7827167896
H    0.9789037355  -1.1531835509   1.4080662765
H    1.2637462595  -1.8520635467  -1.5521865695
H    0.4702816441  -0.4217188023  -0.9489118456
H    3.4497181659  -1.2671496004  -0.3689575871
H    3.4435972167  -1.0354830598   1.3647455414
H   -0.4234207973  -3.2913893803  -0.3787001744
H   -1.0925466042  -2.2696283710  -1.6239389870
H    2.0124922344   1.0530945467   0.9985118139
H    2.3267425469   0.8995108433  -0.7140748016
H   -1.2301621818  -1.7841600486   1.3978453151
H   -2.5327459163  -2.3268034746   0.3667851646
H    3.8590123427   2.5010229909   0.3827554603
H    4.4509255320   1.2469818909   1.4461717788
H    6.0097636046   1.6682590481  -0.4729367659
H    5.4185312956   0.0159304570  -0.5126233669
H    4.7421031782   1.2169186367  -1.6073647809
H   -1.8328946195   2.9266126576   0.7808612580
H   -3.0879594025   2.5206866592  -1.4801070220
*