! 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    1.9229082630   0.6786114205   1.4175820223
O    2.2750391879   0.7662908231   2.8194252758
O    1.9523498994   1.8767343009   0.5951316188
O    1.0269544735  -0.0438669220  -1.5931271024
O    2.8292672664   0.8435713133  -2.5746465320
O   -2.8629482537   2.4379680211  -0.6232975885
O    0.6855206151  -1.9026389456   2.2110391046
N    0.3607856088   0.1421563202   1.2802454798
N   -1.3087655910  -1.4661706006   1.2422399308
N   -3.3651404053  -1.3948653915   0.2756427899
N   -2.0171600846   0.5348316717   0.3004873588
N   -4.1432883329   0.6277471601  -0.6989672910
N   -5.4172906491  -1.2522382940  -0.7497323810
C    2.9586773005  -0.5475776339   0.6660435975
C    3.1143024221  -0.6111375073  -0.7202851360
C    3.7293542022  -1.3347093094   1.5076928890
C    4.0699519250  -1.4725459963  -1.2415746716
C    4.6588412257  -2.2099090153   0.9675070732
C    4.8319649009  -2.2743277978  -0.4042940678
C    2.3204471420   0.1696840867  -1.7153142798
C   -0.0321138073  -1.1191674198   1.6261422929
C   -2.2661510178  -0.7420924007   0.5740827186
C   -4.2852229816  -0.6701376339  -0.3787871222
C   -3.0053282209   1.1623273208  -0.3309082302
C   -1.6818548842   3.1407841659  -0.2003576389
C    0.1668176353   0.5781641750  -2.5546740787
C   -1.8556982325   4.5896196232  -0.5737752902
C   -5.7999975127  -2.6191881142  -0.4944832417
H    3.6242014183  -1.2686435516   2.5801274899
H   -0.3147722987   0.7183164892   0.7538163472
H    4.2126652073  -1.5298811296  -2.3120784520
H    5.2525778393  -2.8277731864   1.6260589611
H    5.5645257878  -2.9454716771  -0.8303632139
H   -1.5531224370   3.0329831845   0.8777071000
H   -0.8036738574   2.7209378124  -0.6956928190
H   -6.0883884015  -0.6616165924  -1.2146715244
H    0.4034323583   0.2431551407  -3.5637805609
H   -0.8400436031   0.2610478321  -2.3034173467
H    0.2372402012   1.6641624809  -2.5094226588
H   -0.9632780926   5.1384212919  -0.2748512568
H   -1.9818896301   4.7178327683  -1.6485214936
H   -2.7087769996   5.0361550414  -0.0635227384
H   -6.5662071665  -2.6763152307   0.2791308362
H   -4.9436231180  -3.2019882899  -0.1745631765
H   -6.1986594038  -3.0643316115  -1.4037712096
H   -1.5630010842  -2.4198415226   1.4665386845
*