! 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    1.3076788307  -2.6833419985  -0.5472704605
O    0.2155651226  -3.2679046820  -1.3040648182
O    2.2625406747  -3.5509731509   0.1115664801
O    2.5949658019   0.9968055503  -0.2548052768
O    0.7392068051   2.1985186844   0.0034551833
O    2.2711646253  -1.3576589614   2.0208432232
O   -3.1586941605   0.2024004644  -0.6393416461
O   -2.7283280713   3.1030535878   2.9589088281
N    0.5428780878  -1.7141128349   0.5686611506
N    0.3539103286  -0.2016809325   2.3113108392
N   -1.4499704570  -0.0608286690   0.8559776595
N   -1.1926273030   1.4347156908   2.6606774372
C    2.2032894374  -1.5264616301  -1.5916321935
C    1.2594159955  -0.5915926496  -2.2887312510
C    0.8470033667   0.6627541723  -1.8050390709
C    0.6924189320  -1.0642099540  -3.4712417352
C   -0.1212569628   1.3815700987  -2.5084811142
C   -0.2492620705  -0.3308907182  -4.1728405382
C   -0.6651054911   0.8972910348  -3.6842386530
C    1.3689229259   1.3548952139  -0.5907481444
C    1.1444040884  -1.1147348680   1.6464710770
C   -0.8168064354   0.4150933031   1.9135347573
C   -2.5206712067   0.6098249618   0.4447249671
C   -2.2828585413   2.0734936073   2.2591006066
C   -2.9970059734   1.7192446235   1.1197366354
C    3.2109661698   1.6684459152   0.8494794950
C   -2.7013463853  -0.9702938351  -1.3096301012
C   -2.0351205021   3.4924059600   4.1426573114
H    2.7229573045  -2.1621682013  -2.3117690045
H    2.9568187297  -1.0556766787  -0.9673625027
H    1.0031009220  -2.0271275482  -3.8551496306
H   -0.4079404498  -1.3817211326   0.3363464660
H   -0.4431993765   2.3435800196  -2.1352229754
H   -0.6622481758  -0.7243465764  -5.0916977924
H   -1.4057741352   1.4793139471  -4.2148565251
H    0.8003855947   0.2147540119   3.1181408483
H   -3.8723262818   2.2619829177   0.7946831630
H    3.3694915062   2.7215874418   0.6183681202
H    2.6213376594   1.5847165648   1.7616426896
H    4.1708792266   1.1806838855   0.9934091704
H   -2.7901043915  -1.8525542997  -0.6753621539
H   -3.3489722907  -1.0885657574  -2.1735499608
H   -1.6740612907  -0.8653026619  -1.6562528851
H   -2.5869951613   4.3406256929   4.5380219443
H   -2.0263797149   2.6949503237   4.8849462595
H   -1.0119981790   3.7991815693   3.9288069218
*