! 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   -1.5612079955  -1.4299102690   0.2408403664
O   -0.2655710978  -1.0663150929  -0.7046404658
O   -1.3735652077  -0.8186776922   1.5336946377
O   -1.5955829285  -2.8657042394   0.1073286625
N    1.8693930975   2.3557723919  -0.4996641142
N   -0.1876927466   1.1990120470  -0.3677630184
N   -2.8947449163  -0.8402111552  -0.4689112813
N   -0.0621753777   3.4784771390  -0.0312356630
C    2.5699322176  -1.3245930190  -0.9422167390
C    3.2751764982  -1.8010417439   0.3345617622
C    1.8393364106  -0.0237017514  -0.7645346693
C    2.3399726283  -2.2349647161   1.4588134869
C    2.4990604777   1.2156725750  -0.7400348075
C    0.4680867655   0.0863638958  -0.5846652254
C    1.6441356338  -3.5605374246   1.1879183443
C    0.5505476937   2.3073446215  -0.2905668607
C    3.9715517629   1.3123189501  -0.9759372762
C   -1.4097055738   3.5902210117   0.4830673860
C   -3.1750003131  -1.3082849880  -1.8246997852
C   -3.3156012955   0.5341330084  -0.2260046265
C   -1.5708789555   3.1211246918   1.9191509989
H    3.3177133636  -1.2125535316  -1.7304648941
H    1.8901180330  -2.0980854836  -1.3002264040
H    3.9331120392  -1.0081868687   0.6985960674
H    3.9319907669  -2.6367112671   0.0744380353
H    2.9203256809  -2.3232107154   2.3806801154
H    1.5981723760  -1.4541565879   1.6542326553
H    2.3725624472  -4.3686793125   1.0978688817
H    0.9612553588  -3.8226611115   1.9968542909
H    1.0616955816  -3.5410882652   0.2675166797
H    4.2905219813   0.7030544982  -1.8212678756
H    4.5301649727   0.9659385969  -0.1046974794
H    4.2594274498   2.3437892169  -1.1638019618
H    0.5592485541   4.2503245213   0.1481626705
H   -1.6874872390   4.6402736771   0.4048667490
H   -2.0884636099   3.0468890514  -0.1716970424
H   -2.5987108033  -0.7603646639  -2.5725329625
H   -4.2329556907  -1.1453375016  -2.0171826182
H   -2.9821898214  -2.3715087970  -1.9283692024
H   -2.8794396853   1.2231305118  -0.9466029566
H   -4.3992482616   0.5615938940  -0.3233781171
H   -3.0620858812   0.8538235855   0.7784909413
H   -2.6074839640   3.2393534626   2.2374547373
H   -0.9471384746   3.7054580127   2.5967519480
H   -1.3039626188   2.0705688184   2.0321759886
*