! 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   -2.4933089024   0.6651425644  -0.9327845955
O    4.6467743946  -0.5488982478  -0.7027234357
O   -2.7749289193   0.3347665986  -2.3110475812
O   -3.0620814609   1.8587118241  -0.3383256667
O    1.2381295794   2.3504116226   0.1711419165
O   -0.2486232827  -1.1605152431  -1.5855999377
O   -1.6566329894   1.0893652668   2.0922589877
O   -3.7280831751   1.1581429450   2.9325330270
N    3.1999092632   1.1414937032  -0.1356021649
N    1.3672068697   0.2210946422  -0.7888817065
N   -0.8435567692   0.8706937076  -0.7557666538
N    2.3598843961  -0.6880033140  -1.0703292719
C   -2.9143793120  -0.7333202597   0.0729249971
C    3.4256804926  -0.0983399980  -0.6646083893
C   -3.1308730831  -0.5945304948   1.4458382548
C    1.8580391435   1.3710033100  -0.2004320224
C    0.0510959136  -0.1062619694  -1.0900184170
C    4.8446471779  -1.8754314686  -1.2349561203
C   -3.1544726335  -1.9369989356  -0.5720797933
C    6.3246222136  -2.1683496237  -1.2165824677
C    4.1893136376   2.0464567561   0.4052051917
C   -3.6049679293  -1.6887094973   2.1557821594
C   -3.5955620507  -3.0281249935   0.1605778697
C   -3.8239250670  -2.9023546338   1.5202866909
C   -2.8947670670   0.6594462817   2.2231480434
C    7.1458911885  -1.2528773562  -2.1114046859
C   -1.3067944928   2.3036713996   2.7625334054
H   -0.5252061684   1.7248110049  -0.2949425538
H    4.4457933823  -1.9168037053  -2.2517128404
H    4.2918045688  -2.5892521110  -0.6203184630
H   -3.0137888990  -2.0318613384  -1.6387414264
H    6.6931696403  -2.1340689235  -0.1880898208
H    6.4363593818  -3.2043583229  -1.5453768173
H    4.9352733120   2.2891181789  -0.3480826676
H    3.6906191329   2.9626357850   0.7073833050
H    4.6753415454   1.6094380138   1.2746996261
H   -3.7916855400  -1.5976112070   3.2175855795
H   -3.7735670170  -3.9691719594  -0.3410891646
H   -4.1813108227  -3.7475031571   2.0925304949
H    7.1080449496  -0.2138894646  -1.7824894393
H    8.1938392019  -1.5538790103  -2.1122973520
H    6.7940009978  -1.2881396079  -3.1443418996
H   -1.4131671914   2.2037899916   3.8421556297
H   -1.9137645798   3.1379384533   2.4114938524
H   -0.2646363732   2.4877788924   2.5204106458
*