! 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   -2.4972350344   0.7588660718  -1.0848118891
O    4.6441471793  -0.1599348946  -0.7995455410
O   -2.9470853249   0.4499870293  -2.4238821172
O   -3.0912094001   1.8657534680  -0.3582697481
O    1.1518380345   2.7092994661  -0.2122990964
O   -0.2003360545  -0.8911660263  -1.8963336893
O   -2.7964984469   0.9645591720   2.9314978652
O   -0.8828859780   1.0664004826   1.7787963329
N    3.1389165471   1.5129312055  -0.3579733120
N    1.3603229990   0.5548817362  -1.1032343819
N   -0.8705335564   1.1421828903  -1.1388963566
N    2.3796727592  -0.3483400471  -1.3011411363
C   -2.6226291603  -0.7057812539  -0.0949267939
C    3.4114119089   0.2637992727  -0.8415923076
C   -2.4563231109  -0.6482456678   1.2898995353
C    1.8026428474   1.7259234489  -0.5130581784
C    0.0640490534   0.1845576529  -1.4216247794
C    4.9053818109  -1.5190608102  -1.2116050969
C   -3.0090179894  -1.8785962526  -0.7231470896
C    4.5562321046  -2.5201091274  -0.1305640972
C    4.0855154586   2.4462454949   0.2143676159
C   -2.6832870512  -1.7971949162   2.0338593598
C   -3.2171673391  -3.0209530249   0.0345832375
C   -3.0530991797  -2.9797181747   1.4081975683
C   -1.9545985810   0.5637016462   2.0040381240
C    4.9035946284  -3.9303325515  -0.5842932946
C   -2.3993075704   2.0803227654   3.7395173750
H   -0.5884278053   1.9860755524  -0.6358265384
H    5.9731132016  -1.5332399817  -1.4222400805
H    4.3743343504  -1.7267018287  -2.1425803049
H   -3.1552105121  -1.9128090674  -1.7923375334
H    5.1070405333  -2.2754509788   0.7801329453
H    3.4928947078  -2.4651724208   0.1098707127
H    3.5539486411   3.3524790172   0.4863749479
H    4.5402715744   2.0256448829   1.1066190214
H    4.8563634424   2.6978410799  -0.5088938370
H   -2.5566909086  -1.7783698984   3.1074967568
H   -3.5126191272  -3.9380339255  -0.4547051803
H   -3.2166245941  -3.8679830773   2.0022411870
H    4.3420818003  -4.2138627438  -1.4755626296
H    5.9654757096  -4.0277558196  -0.8150182423
H    4.6690650087  -4.6538476775   0.1955545189
H   -2.2424638100   2.9698087545   3.1303405899
H   -1.4939728610   1.8563449875   4.3024516402
H   -3.2205273456   2.2530835222   4.4276139924
*