! 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   -2.0784747577  -0.7357745565  -1.8663945178
O   -0.9630810679   1.5910256528  -0.5310475887
O   -2.9260817454  -1.8859642178  -2.1110425143
O   -1.5440251055  -0.0016233558  -2.9988742947
O    0.7186151087   1.1408914814   1.8096932912
O   -1.8104036037  -2.2110880397   0.6932398083
O    4.7032852898  -1.0292150858   2.0834352178
O    3.2126034769   0.6131790032  -1.7571871748
N   -0.7194799460  -1.2330030141  -1.0448685011
N    0.4296798627  -1.9605221293   0.8360353196
N    1.7997378317  -0.7085408805  -0.5608860973
N    2.5730020094  -1.5634692949   1.4854478422
N    3.9658199363  -0.1747254208   0.1778767945
C   -2.9268493774   0.3603686469  -0.7837743166
C   -2.2680974046   1.4863530889  -0.2670915980
C   -4.2746715753   0.1353762373  -0.5401830866
C   -3.0124902943   2.3998890336   0.4749028960
C   -0.1638599134   2.5815820759   0.1119761362
C   -4.9975098021   1.0442410778   0.2110484924
C   -4.3614271208   2.1751693259   0.7017215022
C    0.0422530707   2.3512129508   1.5891964269
C   -0.7822236129  -1.8160656534   0.1883559955
C    1.6364502935  -1.3790009654   0.5693590309
C    0.8322548874   0.8611768857   3.1841038786
C    3.7072999110  -0.9315870923   1.2347494479
C    2.9741531458  -0.1107099471  -0.6888689662
C    4.5344135151  -1.8073415072   3.2693786409
C    2.1993735120   0.7308729386  -2.7581308983
H   -4.7625399484  -0.7433487860  -0.9367156843
H   -2.5589731669   3.2949307168   0.8762734023
H    0.1747277095  -0.7954820132  -1.3061943029
H   -0.5778656775   3.5804022823  -0.0471864356
H    0.7937193241   2.5426995659  -0.4069307069
H   -6.0464734987   0.8730126551   0.4045866140
H   -4.9192543690   2.9001351434   1.2788224180
H    0.6212056795   3.2080707006   1.9620831546
H   -0.9111314251   2.3651185929   2.1333637842
H    0.3638819470  -2.4247546587   1.7332326335
H    1.3742160045  -0.0752510108   3.3003545384
H    1.3821075994   1.6436929089   3.7195620669
H   -0.1484243732   0.7519045550   3.6608298416
H    5.4808929974  -1.7412627459   3.7972728955
H    4.3229818576  -2.8498115622   3.0374008239
H    3.7415004578  -1.4060618116   3.8991177603
H    1.3080962051   1.2244473235  -2.3715669450
H    1.9343727525  -0.2400989658  -3.1747766233
H    2.6319122351   1.3472672329  -3.5403241124
*