! 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   -2.2891643653  -1.5404745979  -0.1981014375
O   -1.6659739111   0.9742989268   1.1520951136
O   -2.0782597147  -2.0226624691   1.1549633276
O   -2.8447345217  -2.4462431303  -1.1848215169
O    1.0685908707   1.9725038508   1.2633443422
O   -1.4116333706  -0.0546809434  -2.6075243831
O    2.9612524591  -1.8627662102   1.5291405723
O    5.1890554413   0.5945089306  -1.5065769233
N   -0.7686191529  -1.0717179239  -0.6847474355
N    0.7625891325   0.0648046133  -2.0122846445
N    3.0040543729   0.3468854131  -1.7568241154
N    1.8033573716  -0.9353582608  -0.1925621123
N    4.1281945261  -0.6904078881   0.0450123309
C   -3.2631794463  -0.0763509645  -0.1882468978
C   -2.8593732730   1.0392278584   0.5598815965
C   -4.4701640708  -0.0873247868  -0.8735833168
C   -3.7112813199   2.1402497271   0.6129524846
C   -1.2214393570   2.0826104693   1.9284599875
C   -5.3061188920   1.0130957178  -0.8125063539
C   -4.9194471537   2.1165760523  -0.0663628827
C    0.1973039011   1.8448361038   2.3605146501
C   -0.5420326373  -0.3447327325  -1.8142941981
C    1.8925509741  -0.1843310733  -1.2856801376
C    2.4148071171   1.9932214341   1.6697922014
C    2.9476265164  -1.1464433031   0.4315492211
C    4.0866008789   0.0579632729  -1.0422154821
C    1.7262926547  -2.3744147089   2.0358929584
C    6.4163759266   0.3819411145  -0.8070950346
H   -4.7621026290  -0.9522209030  -1.4517214061
H   -3.4487191821   3.0208494424   1.1812585371
H    0.0136408815  -1.2126434783  -0.0348679539
H   -1.8505520129   2.1920908739   2.8157543599
H   -1.2804600048   3.0090127297   1.3499557532
H   -6.2477652986   1.0065579257  -1.3422813894
H   -5.5650587489   2.9824360025  -0.0084485849
H    0.4244087692   2.5940969891   3.1301437510
H    0.2957355294   0.8604940793   2.8395116620
H    0.8990091050   0.6181273670  -2.8487853079
H    3.0369150887   2.1263857090   0.7852739096
H    2.6229226275   2.8265736910   2.3516186682
H    2.7123748474   1.0711590480   2.1824532786
H    1.9847499225  -2.9210826167   2.9374668735
H    1.2559303816  -3.0551057493   1.3275298034
H    1.0376465391  -1.5695716886   2.2956716236
H    7.1668864781   0.9348455943  -1.3637844006
H    6.6866581519  -0.6725329906  -0.7860547315
H    6.3664802625   0.7666192832   0.2104313082
*