! 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    1.9455951815  -0.6190486966  -1.3964563365
O    2.4119127801  -1.7206293809  -2.2057886134
O    2.0191510472   0.7297733776  -1.9133318197
O    0.8156242592   1.4791484616   0.7291037627
O    2.2659804869   2.2925017894   2.2289672408
O    0.6952849196  -2.7249248963   0.1944275142
O   -2.9313323665   1.9065310917  -2.0257137672
O   -5.5198806329  -0.1820845846   1.2063789898
N    3.7154292412  -1.5898541873   0.4824588495
N    0.3503885187  -0.8402813082  -1.0129923737
N    4.2587642523  -1.3251459694   1.6606533637
N   -1.3382380759  -1.7491436212   0.2964932970
N   -2.1029619647   0.1053528996  -0.8816463778
N   -3.4216352409  -0.9693932820   0.7550404755
C    2.7817764113  -0.6741178534   0.1556576368
C    2.7349572628   0.2474590313   1.1929188601
C    3.6882644572  -0.2235810046   2.0989400769
C    4.1659905186  -2.7740512030  -0.2285579651
C    1.9294721403   1.4487761692   1.4308459252
C   -0.0500443748  -1.8336984024  -0.1601319881
C   -0.0251556648   2.6445353552   0.8301558634
C   -2.3244275686  -0.8186194250   0.0381513212
C    0.4889708811   3.7851592029  -0.0153921633
C   -3.0922831630   0.9655743969  -1.1105034053
C   -4.3941753915  -0.0992642110   0.5203769399
C   -4.2926763571   0.9135634296  -0.4260073007
C   -1.7329282809   1.9332448694  -2.7952419235
C   -5.6584301390  -1.1984290387   2.1970315473
H    3.9590205714   0.1956363938   3.0544058788
H   -0.3201359217  -0.0904585530  -1.2285424331
H    3.3346948921  -3.4405693278  -0.4328237412
H    4.8713168536  -3.2764515206   0.4234586511
H    4.6690581958  -2.5087411363  -1.1530742178
H   -0.1366914223   2.9363643490   1.8743308238
H   -0.9979624078   2.3053514573   0.4810722765
H    1.4093436782   4.2111516474   0.3812698328
H    0.6729279982   3.4714890295  -1.0430609689
H   -0.2614725697   4.5752472785  -0.0373036129
H   -5.0949483101   1.6115435326  -0.6141592071
H   -1.8532552541   2.7510889555  -3.4996490415
H   -0.8561396337   2.1351822714  -2.1780520689
H   -1.5854423072   1.0058876591  -3.3482420811
H   -6.6516750323  -1.0637814883   2.6156621575
H   -5.5840842967  -2.1956862674   1.7652923692
H   -4.9186327790  -1.0911335434   2.9894643635
H   -1.5913507780  -2.4672438133   0.9626351981
*