! 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   -1.0429671049   1.3409222208  -1.4687270706
O   -1.6922173823   1.3503866930  -2.7624711856
O   -0.5897083769   2.5897575157  -0.8843574143
O    0.4735866559   0.5570803377   1.5122467599
O   -0.7021338832  -1.4744169304  -2.2747199112
O   -6.2485357343  -2.3912216741   1.2965153580
O    5.4083563029  -2.8385243453   0.3194126410
O    4.1248457450   1.6219175522   0.2853819304
N    0.3334179277   0.4130586442  -1.5492487712
N   -0.6954136070   2.3199328411   2.3290164122
N   -5.1755150613  -1.4345360953  -0.4895407195
N    1.4293636311  -1.6345567533  -1.5542415687
N    3.4154395274  -2.2399352100  -0.6281376211
N    2.7840171445   0.0332606403  -0.6683949279
C   -2.0976240926   0.5150138522  -0.3076765098
C   -1.8274494420   0.5878060654   1.0569955782
C   -3.2065493856  -0.1463285432  -0.7983385240
C   -4.0831914912  -0.7844026430   0.0779682486
C   -2.7119370400  -0.0508408890   1.9131785330
C   -0.5735882886   1.1837743121   1.6312629571
C   -3.8241654609  -0.7321854137   1.4460274490
C   -1.8307703927   3.2120436707   2.2121807435
C    0.4777604793   2.9089285320   2.9423792409
C    0.2837867516  -0.9285225969  -1.8228483370
C    2.5925315806  -1.2490649438  -0.9184799948
C   -6.1433739503  -2.1646278594   0.1064265559
C    4.5342094369  -1.8999116549  -0.0036294765
C    3.8976556731   0.3551595304  -0.0190011447
C    4.8403706138  -0.5901543322   0.3457898969
C    5.1211710194  -4.1958629777  -0.0099896607
C    3.1362151308   2.5971136568  -0.0402549726
H   -3.4028151316  -0.1734424925  -1.8617171702
H   -2.5368166320  -0.0220588224   2.9803753982
H   -4.4757352109  -1.2100077933   2.1581864756
H   -5.2525188374  -1.3713699674  -1.4947389251
H   -1.5564031404   4.1075075209   1.6520413714
H   -2.1698829690   3.5195110394   3.2006807675
H   -2.6651598552   2.7401122238   1.7037409583
H    0.1756549849   3.4521039239   3.8364409290
H    1.1923874830   2.1450545389   3.2321418708
H    0.9699473724   3.6142468024   2.2688447133
H    1.3589541218  -2.6237637901  -1.7528545635
H   -6.8551462555  -2.5496188496  -0.6336837800
H    5.7493028099  -0.3284309580   0.8670304628
H    5.9670066592  -4.7706209899   0.3565377568
H    5.0313446577  -4.3389286733  -1.0862083836
H    4.2122676504  -4.5458337187   0.4780335667
H    2.9684263795   2.6613050460  -1.1153802592
H    3.5311325794   3.5457859467   0.3121804457
H    2.1962572065   2.3908959413   0.4705274342
H    1.1783251019   0.7569453170  -1.0682524950
*