! 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   -2.8164874223  -0.2133952612   0.9555027102
O   -1.0052267104   0.9448512062  -2.1375506476
N   -2.0080197280  -0.3446719763  -0.5278445397
C    0.9815253055  -0.6416500211   0.8761634720
C    0.8026262398  -1.5747704810  -0.3207065725
C    2.1763566771   0.2995225275   0.7553221277
C   -0.5191430231  -2.3485216066  -0.3268522866
C    3.5273517799  -0.4038616304   0.6686910888
C   -1.6651444174  -1.6545965296  -1.0522723531
C    4.7210839189   0.5440101838   0.7564642112
C    4.8112849539   1.5364986732  -0.3943585278
C   -1.6101050189   0.8499451841  -1.0771441068
C   -2.0359698294   1.9280006250  -0.1950642082
C   -2.6720422527   1.4933166397   0.9032529650
H    1.0813216493  -1.2459102948   1.7848135035
H    0.0845108883  -0.0352126662   1.0234628924
H    1.6248434262  -2.2941111199  -0.3289501787
H    0.8969216221  -1.0057414097  -1.2510477917
H    2.1830932074   0.9690366496   1.6222261215
H    2.0294382156   0.9406920619  -0.1197625505
H   -0.8163259844  -2.5966692144   0.6972398272
H   -0.3857643327  -3.3070722760  -0.8344160177
H    3.5961867303  -0.9765725875  -0.2619366812
H    3.5982020680  -1.1361544823   1.4803313007
H   -2.5585855017  -2.2821824592  -1.0332212184
H   -1.4098066740  -1.5065880950  -2.1012630133
H    4.6797662682   1.0894308343   1.7048465996
H    5.6406039680  -0.0472358833   0.7886893605
H    5.7113417026   2.1486594879  -0.3163718125
H    4.8474016910   1.0236574219  -1.3581035130
H    3.9603250404   2.2188447570  -0.4178956631
H   -1.8425355157   2.9653789178  -0.4219301807
H   -3.0858864738   2.0858348883   1.7062247208
*