! 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   -1.7151440892  -1.7700314457  -0.0353470708
S   -3.5941146764   2.0517704524   0.3806945799
O   -1.4398810683  -2.2242049442   1.3089219342
O   -2.3617881444  -2.6613650151  -0.9723239818
O   -1.1857892928   2.5208746576   1.7405673011
O   -1.0380978897  -0.5161695117  -2.6163675275
O   -0.2734300917   0.4792139384   1.6623269510
O    3.5617322700  -1.1650065934   1.6462431475
N   -0.2392611637  -1.3054941868  -0.6429874387
N    1.1200644405  -0.1061374871  -2.1018462836
N    3.2411920711   0.6756376058  -1.8376861775
N    2.2867498137  -0.6853816107  -0.1763605926
N    4.4684181454   0.1428247338   0.0952571606
C   -2.6748825225  -0.2842188499  -0.0135368460
C   -2.3567779100   0.8936878020   0.6202947816
C   -3.9178184532  -0.2433087547  -0.6834241710
C   -4.5256839322   0.9668632584  -0.5375210152
C   -0.1226924546  -0.6470256609  -1.8373995143
C   -1.1577833032   1.2483470426   1.3921235994
C    2.2522662832  -0.0447926622  -1.3360538585
C    4.3302859293   0.7433329544  -1.0778766885
C    3.4205216459  -0.5604153734   0.4938985967
C    5.4807270849   1.5300049435  -1.5957930090
C   -0.0744933998   3.0240130561   2.4866271170
C    2.4863826418  -1.9532277275   2.1581898744
H   -4.3418824218  -1.0616222869  -1.2437482766
H    0.5629740524  -1.2931438580  -0.0016344529
H   -5.4808587625   1.2680702465  -0.9402774501
H    5.1426474493   2.3675217757  -2.2023961276
H    6.1072148447   1.8912073300  -0.7835871765
H    6.0981527237   0.8921050296  -2.2327622281
H   -0.2723393147   4.0808889893   2.6357982857
H    0.0071908491   2.5312990431   3.4547767968
H    0.8576066690   2.9044683104   1.9356331396
H    2.2243593167  -2.7636929834   1.4786650314
H    1.6086874386  -1.3424748215   2.3651669158
H    2.8532254576  -2.3751943000   3.0893144657
H    1.1752135456   0.3893049561  -2.9830861699
*