! 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   -2.1590872123  -1.1718685531  -1.0435296066
O   -0.9667292581   1.2512523950   0.0394712548
O   -2.9851775814  -2.3575687501  -1.1138353641
O   -1.8035460515  -0.4848832271  -2.2699218531
O    0.0637547409   3.5304694846  -1.6216346376
O   -1.4929813675  -2.4947482238   1.5371430710
O    3.1002034618   0.2412822234  -1.7715181882
O    5.0802445475  -1.1857816652   1.9998502765
N   -0.6842547974  -1.5663911142  -0.3733376095
N    0.7211421172  -2.0739518418   1.4065661237
N    2.9310584396  -1.6344744317   1.7107213391
N    1.8600606691  -0.9090707708  -0.2524487644
N    4.1383882726  -0.4416226096   0.0691945467
C   -2.8952162902  -0.0536286196   0.1051415322
C   -2.2087094147   1.1028681157   0.5047776821
C   -4.1733324610  -0.3306064259   0.5685963752
C   -2.8503183455   1.9835476836   1.3721687466
C   -0.1373302189   2.3168348527   0.4894968207
C   -4.7994198655   0.5535747353   1.4292086478
C   -4.1319685446   1.7042187863   1.8209018848
C   -0.3307040584   3.6087820188  -0.2760343854
C   -0.5635360361  -2.0717006004   0.8901318403
C    1.8753299912  -1.5185575468   0.9301740918
C   -0.9505980209   3.1611893900  -2.5288044939
C    3.0164775984  -0.3887085796  -0.6279396787
C    4.0320402557  -1.0747077969   1.2231173680
C    1.9326618516   0.3615644028  -2.5875773731
C    6.3135540353  -0.6006853641   1.5816290665
H   -4.6787834509  -1.2351016534   0.2607749757
H   -2.3674814087   2.8903213767   1.7079111334
H    0.1496769235  -1.1306761386  -0.7870822801
H    0.8832710589   1.9582274577   0.3527006475
H   -0.2695213010   2.4932306382   1.5609896713
H   -5.7957931335   0.3430871867   1.7911092496
H   -4.6113035787   2.4041141506   2.4925818695
H   -1.3620916953   3.9738532993  -0.1848230004
H    0.3083842239   4.3523170346   0.2099324401
H    0.8011945250  -2.5001822756   2.3213198594
H   -1.8514572926   3.7737862723  -2.4031991933
H   -0.5675186357   3.3337270451  -3.5351577545
H   -1.2404321419   2.1105952807  -2.4536869039
H    1.1560223315   0.9410930317  -2.0886632758
H    1.5446666637  -0.6140146759  -2.8787924538
H    2.2532064200   0.8967946457  -3.4768434073
H    6.6750285146  -1.0481998872   0.6564366547
H    7.0191672350  -0.8065831041   2.3817420406
H    6.2203362403   0.4769357366   1.4505129908
*