! 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   -1.3433015416  -0.3070437329  -1.6320979360
O   -1.2106993304  -1.7464612252  -1.4997225238
O   -1.6294074152   0.2708550743  -2.9268021183
O   -0.7493178588  -1.2098400497   1.3561305565
O   -0.4597933875   2.4818541488  -1.1569839410
O   -2.4605935670  -2.6424019333   1.5065031477
N    0.1010110790   0.2827473830  -1.0687400409
N    1.5952077259   1.9211230969  -0.4058442290
N    3.7159582613   1.7441784754   0.4013859499
N    2.5272709115  -0.2050076508  -0.2014257164
C   -2.5907985178   0.2499466084  -0.4962921653
C   -2.8408785476  -0.4421060339   0.6900552095
C   -3.4034424991   1.2996999453  -0.8959575307
C   -3.9318216333  -0.0670569520   1.4620611356
C   -4.4696535471   1.6810313450  -0.0963439498
C   -4.7355041210   0.9958959047   1.0772232379
C    0.3504135387   1.6160676428  -0.9033981960
C   -2.0078487372  -1.5705383141   1.2028509216
C    2.6517647083   1.1047712951  -0.0563699912
C    4.7618102703   0.9998084402   0.7434447269
C    3.5718954821  -0.9645276993   0.1311995755
C    4.7304684708  -0.3852605808   0.6173488019
C    5.9756241645   1.6992116728   1.2544740029
C    3.4344689998  -2.4405297972  -0.0311055322
C    0.1681053992  -2.2008739383   1.8204633325
H   -3.2210482195   1.8154680414  -1.8271912874
H   -4.1477135423  -0.5998776819   2.3786293650
H   -5.0986676537   2.5050919986  -0.4035483899
H   -5.5749197416   1.2821623977   1.6962214276
H    1.7627538581   2.9102524937  -0.2763579312
H    5.5837731199  -0.9902192272   0.8915464357
H    5.7818130543   2.7572076749   1.4158814689
H    6.3165570818   1.2561512028   2.1906151943
H    6.7956212282   1.6049555087   0.5400148227
H    3.4386071302  -2.9370901509   0.9408514860
H    2.5121036049  -2.6987768342  -0.5470011364
H    4.2725049578  -2.8470085316  -0.5978925081
H   -0.1345973089  -2.6041706343   2.7863307326
H    1.1207531441  -1.6925395966   1.9328982839
H    0.2638119584  -3.0154962438   1.1027462785
H    0.8458334224  -0.3822583172  -0.8018153510
*