! 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   -2.1095911561   1.6975014970   0.6400194337
O   -1.9572074771   1.5553838060   2.0688526141
O   -2.7631732553   2.8661056888   0.1013491414
O   -1.2221103646   1.6992336909  -2.1491087459
O    4.9999768749  -0.8877678936  -1.5855961619
O    2.9505878894   0.4052336714   2.3701831717
N   -4.0713581564   0.2638584126  -0.6721076925
N   -0.5773059866   1.5663404897   0.0243588014
N   -4.4008037228  -0.9513829650  -1.0701966695
N   -0.7026158815  -2.7446194286   0.1025856717
N   -0.4747212546  -1.0874873847   1.5285520970
N    0.3631634389  -2.8615687936   0.8458660813
N    0.9116655424   1.1151369112  -1.7039709869
N    0.5222886854  -1.8916939939   1.6959272693
N    2.9618371683   0.1365208191  -1.6473396856
N    1.9182350603   0.7872916836   0.3656893750
C   -2.8933305631   0.2610489690  -0.0132089908
C   -2.4397759752  -1.0496066763   0.0117659580
C   -3.4341685184  -1.7540537506  -0.6766706583
C   -1.2214461652  -1.6151375428   0.5479609921
C   -4.9551224255   1.3655528218  -1.0058208792
C   -0.3561901925   1.4860439013  -1.3300849897
C    1.9759264347   0.6657624258  -0.9484830952
C    1.2934047483  -3.9602691655   0.7281750857
C    3.9826890059  -0.3391284790  -0.9480127020
C    2.9481378307   0.3051168158   1.0565614954
C    4.0347605960  -0.2943161149   0.4401084280
C    4.9632062507  -0.9580564501  -3.0084496050
C    1.8977008115   1.1119822254   3.0223794774
H   -3.4749327929  -2.8120813255  -0.8826411278
H    0.1923632421   1.3036198407   0.6568956933
H   -4.4865364210   2.0323967333  -1.7243713194
H   -5.2420601764   1.9207643754  -0.1178676806
H   -5.8426581505   0.9283748096  -1.4503944349
H    0.7867259375  -4.8958768298   0.9498613145
H    2.0971754002  -3.8011964589   1.4392286967
H    1.6955082598  -3.9917842042  -0.2811098099
H    4.8717818079  -0.6849375333   1.0002203582
H    4.9259584573   0.0326029778  -3.4617052151
H    4.1161877258  -1.5462787655  -3.3618272774
H    5.8869185600  -1.4503813229  -3.3012873681
H    0.9303808314   0.6320472266   2.8779295171
H    1.8478009614   2.1503103808   2.6918166866
H    2.1446915681   1.0913416812   4.0806711856
H    1.0365984327   1.0310755483  -2.7046796142
*