! 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   -2.1355315504   0.8648214965   1.0244261379
O   -3.1614194534  -0.5811800620  -2.2936389766
N   -2.2801202607  -0.2905814683  -0.2032976686
C    2.1687259464  -0.9026266538  -0.7645341272
C    0.8018672895  -0.7614624152  -0.1044004278
C    3.2554176567  -0.0217042745  -0.1541300279
C   -0.2540116664  -1.6299124756  -0.7747241157
C    3.6360019011  -0.4041167658   1.2721493638
C   -1.6217621156  -1.5847235973  -0.1113973488
C    4.7073027792   0.4888631295   1.8922358272
C    6.0581257757   0.4193029756   1.1939094559
C   -2.9810367680   0.1264932905  -1.3037280995
C   -3.4460421029   1.4833656867  -1.0757794018
C   -3.0611864238   1.9783225569   0.1119798689
H    2.0699745880  -0.6585665083  -1.8267669379
H    2.4864330963  -1.9503407091  -0.7247334895
H    0.5048134268   0.2914939300  -0.1368762958
H    0.8631749404  -1.0304056876   0.9546758286
H    2.9293064836   1.0244464944  -0.1747349744
H    4.1401251588  -0.0741735374  -0.7942320734
H    0.0715439438  -2.6740511298  -0.7566959950
H   -0.3529335784  -1.3588500192  -1.8294354124
H    3.9807589442  -1.4444302646   1.2853300347
H    2.7491168018  -0.3726093006   1.9109477618
H   -1.5468489641  -1.8554005599   0.9431177580
H   -2.2882443038  -2.3162923203  -0.5676856339
H    4.3535395055   1.5246462221   1.9020802909
H    4.8357124391   0.2059726916   2.9404131295
H    6.0142953424   0.7937529743   0.1704032769
H    6.8049696303   1.0146946588   1.7210515574
H    6.4280698601  -0.6074677050   1.1520744255
H   -4.0360784421   2.0208164588  -1.8023352075
H   -3.2693245217   2.9561350214   0.5207665026
*