! 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   -2.0346552898   1.7127560704  -0.1448987186
O   -3.1045805593  -1.8831680392  -0.4886419199
N   -2.0555921804   0.1362386959  -0.7691397409
C    2.0391742813  -1.1856983629   0.4039148549
C    0.5854960216  -1.1409911404  -0.0625159192
C    2.5556939855   0.1394990330   0.9557611622
C    0.3512823141  -0.2338993227  -1.2633241093
C    3.9220817196   0.0370757153   1.6312406641
C   -1.0834330749  -0.2568728533  -1.7736116988
C    5.0657695388  -0.4288994505   0.7324350508
C    5.3225092385   0.4795495080  -0.4614340390
C   -2.9657512886  -0.7061903686  -0.1800868507
C   -3.6981393052   0.0411584366   0.8334295914
C   -3.2962989338   1.3159842629   0.9446245522
H    2.6712618788  -1.5241831964  -0.4233520842
H    2.1279803937  -1.9493863063   1.1834676300
H   -0.0441046835  -0.8221128730   0.7743578580
H    0.2609737172  -2.1543809416  -0.3180553745
H    1.8373508629   0.5189237886   1.6904149050
H    2.5927167636   0.8928352796   0.1639258577
H    0.9903789014  -0.5476618952  -2.0938307337
H    0.6420337331   0.7953187014  -1.0341307168
H    3.8436188766  -0.6445030328   2.4845326234
H    4.1810882959   1.0151803243   2.0497353501
H   -1.3616149898  -1.2618529916  -2.0900550281
H   -1.1887610660   0.3930328207  -2.6450484894
H    5.9753708264  -0.4878157706   1.3370268670
H    4.8781305060  -1.4478506001   0.3820183673
H    6.1993766338   0.1529585507  -1.0227325492
H    4.4822303270   0.4921605337  -1.1577393924
H    5.5019106564   1.5095992414  -0.1451428733
H   -4.4783498791  -0.4096220127   1.4273667838
H   -3.6735467148   2.0717144685   1.6179020207
*