! 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 "1-OCTANOL"
end
*xyz 0 1
S   -2.2143882981  -1.5586125384  -0.3216460327
O   -1.0217941888   0.8771395494   0.7334183275
O   -1.9325274527  -1.9799378138   1.0363549053
O   -3.0136871432  -2.4068899235  -1.1800078094
O   -0.0697072714   0.9470979919   3.4363957656
O   -1.3728341305  -0.6281105643  -3.0323979527
O    2.9224283852  -1.1814243559   1.5193130624
O    5.1458884070   0.5893727566  -1.9598711592
N   -0.7003226544  -1.3722365178  -0.9921269516
N    0.8163470395  -0.4670962567  -2.5008464816
N    3.0153789263   0.0551253297  -2.2407148298
N    1.8182763296  -0.8731092995  -0.4433164531
N    4.0772067460  -0.2998785852  -0.1611495717
C   -2.9280860755   0.0534922326  -0.3213399764
C   -2.2546473415   1.1240474680   0.2871924270
C   -4.1924973837   0.2139977864  -0.8694932074
C   -2.8980341825   2.3579764669   0.3457091090
C   -0.2195181826   1.9153335155   1.2822690507
C   -4.8187135120   1.4463278222  -0.8064398330
C   -4.1663339981   2.5058638572  -0.1946367325
C   -0.4562812501   2.1113234479   2.7581189621
C   -0.4954046925  -0.8160532022  -2.2223327034
C    1.9193842741  -0.4327993440  -1.6945451479
C   -0.2910611959   1.0200221723   4.8206460625
C    2.9251071422  -0.7809984566   0.2745845137
C    4.0593017992   0.0962559303  -1.4206562683
C    1.7277859503  -1.7468092123   2.0676389988
C    6.3239709683   0.7006423165  -1.1611757339
H   -4.6897690939  -0.6196862929  -1.3449542164
H   -2.4289769494   3.2137850226   0.8100266245
H    0.0963822151  -1.3801614085  -0.3426139210
H   -0.3599519053   2.8564286650   0.7458282714
H    0.8113257296   1.6039718119   1.1107221268
H   -5.8047125755   1.5747738456  -1.2299369434
H   -4.6467335717   3.4735916773  -0.1348075279
H    0.1370528018   2.9806061088   3.0771094382
H   -1.5087617799   2.3583124900   2.9589854133
H    0.9574266312  -0.0996452009  -3.4335954222
H    0.2595850062   1.8457010471   5.2876646135
H   -1.3533304835   1.1422740639   5.0650349356
H    0.0546392352   0.0864955924   5.2644745651
H    1.9673921296  -1.9811359556   3.1008737913
H    1.4532367798  -2.6649409896   1.5486225972
H    0.8986469643  -1.0414176619   2.0483011886
H    6.1651787738   1.3554141092  -0.3049144966
H    7.0766925184   1.1358419413  -1.8125035496
H    6.6656877308  -0.2735548911  -0.8133046300
*