! 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   -2.0045810426   0.4946948469   1.5881895366
O   -1.8645927800  -0.8269012254   2.1602898561
O   -2.6073189060   1.5523340225   2.3661276235
O   -1.0941215542   2.7709120226  -0.0071034549
O    5.2706522156   0.8923605461  -1.4499386664
O    3.1162052617  -1.4657241821   1.9180844380
N   -3.9291277192   1.0917445163  -0.3023818193
N   -0.4678030287   0.9231244277   1.1484162884
N   -4.4014356566   0.7021883261  -1.4720271925
N   -0.4551873789  -1.6412419247  -0.5133727997
N   -1.7952602956  -2.6341817440  -1.9479590555
N    0.0681620426  -2.7194872889  -1.0313176738
N    1.0377203949   2.0545620918  -0.2112343141
N   -0.7053288298  -3.3230596735  -1.8838721350
N    3.1499287295   1.4823740099  -0.8323943282
N    2.0633383435   0.2800970083   0.8827450377
C   -2.8596007378   0.3501413305   0.0625526133
C   -2.6390648004  -0.5797837094  -0.9415007234
C   -3.6449147660  -0.2998350868  -1.8721394248
C   -1.6323639033  -1.6035414193  -1.1026674803
C   -4.5679672305   2.2110153802   0.3677848105
C   -0.2319752980   1.9718423084   0.2976453851
C    2.1276552717   1.2246931554  -0.0387021292
C    1.3930618722  -3.1967675579  -0.7051380818
C    4.2100815725   0.6991720991  -0.6859630190
C    3.1325704002  -0.4983113628   1.0160778243
C    4.2675805250  -0.3351656058   0.2418656419
C    5.2418639592   1.9290091309  -2.4293532042
C    1.9671095122  -1.6199894563   2.7485971038
H   -3.8298219344  -0.7856031975  -2.8161609911
H    0.2912536175   0.2414776891   1.2877513323
H   -3.8637121228   3.0228176852   0.5193524923
H   -4.9964205716   1.9070687055   1.3171601027
H   -5.3651310818   2.5489300990  -0.2842479606
H    1.4527585340  -3.4333387666   0.3531427441
H    2.1321521800  -2.4461067500  -0.9709548358
H    1.5778909617  -4.0963157307  -1.2816884332
H    5.1367258318  -0.9666982140   0.3510557870
H    5.1139316587   2.9105198365  -1.9745259457
H    4.4545602393   1.7654418888  -3.1642145353
H    6.2074334333   1.8879314030  -2.9252096286
H    2.1843483951  -2.4646622470   3.3960097219
H    1.0699587712  -1.8444788628   2.1694785404
H    1.7926647677  -0.7358033373   3.3618785333
H    1.1671030993   2.8022108575  -0.8804893195
*