! 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   -1.2358509449   0.7663529566  -1.5665705804
O   -1.8608611565  -0.1004726152   2.0444728945
N   -1.5333420130  -0.2228988354  -0.2224486805
C    1.1408338843  -1.7894038725   0.9423071781
C    0.4610326466  -2.8735545619   0.1112625994
C    1.9098490744  -0.7477678283   0.1389930140
C   -0.5545541793  -2.4221052206  -0.9365856025
C    2.5629950287   0.3046319716   1.0273752801
C   -1.7625992741  -1.6455600363  -0.4174035364
C    3.3961470880   1.3376372908   0.2739729957
C    2.5897157753   2.2263896309  -0.6627765893
C   -1.6157607324   0.4447143074   0.9746873080
C   -1.3693979723   1.8595523344   0.7352202003
C   -1.1585902328   2.1482444126  -0.5572649850
H    1.8342890296  -2.2840339498   1.6307521696
H    0.4069722480  -1.2942770896   1.5832174056
H   -0.0360204534  -3.5715798156   0.7922086553
H    1.2291033897  -3.4588040793  -0.4043499837
H    1.2407532019  -0.2575005511  -0.5722594951
H    2.6792075646  -1.2460900986  -0.4626008718
H   -0.9472696229  -3.3182155033  -1.4233859586
H   -0.0623414735  -1.8585303125  -1.7354553674
H    3.2010553039  -0.1964669329   1.7627421156
H    1.7863854764   0.8198305408   1.6043172660
H   -2.0946821791  -2.0406952348   0.5427973809
H   -2.6004650606  -1.7632954815  -1.1081414104
H    3.9138221123   1.9701597043   1.0007765742
H    4.1821700608   0.8273574730  -0.2921679684
H    1.8045319245   2.7588437421  -0.1218333650
H    3.2255957837   2.9755346114  -1.1380134330
H    2.1097369116   1.6596183579  -1.4618054102
H   -1.3677687696   2.5848513559   1.5348152207
H   -0.9607969683   3.1147524985  -0.9972989830
*