! 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    2.1131406432  -1.3590951672  -0.1232475891
O    1.5898754188  -1.0118335845  -1.6122668624
O    1.2035936246   1.5557969373  -1.0260911334
O    2.3463282513  -2.7769492073  -0.0777293090
O    3.1586551891  -0.4458986567   0.2527009094
O   -3.1168834414   0.2243345357  -1.2079681139
O   -5.0998401128  -0.0284447363   2.9762866129
O    1.4823614126  -1.6464914716   2.6561270684
N    0.6830398623  -1.0092705027   0.6361419089
N   -0.6759141585  -0.9921117143   2.5149256450
N   -1.8689380319  -0.3665647917   0.6168947787
N   -2.8822665758  -0.5122812091   2.7431129224
C    2.2473811494  -0.0366209266  -2.3536495392
C    2.0189249719   1.3097053727  -2.0566744401
C    3.0668630301  -0.4286258434  -3.3894527675
C    2.6434308258   2.2694118821  -2.8464114662
C    3.6782278313   0.5381659090  -4.1775012944
C    3.4650975052   1.8775912633  -3.8966887926
C    1.0444129591   2.8947557142  -0.5673610806
C    0.5612487068  -1.2476761976   1.9772639440
C   -1.8569688932  -0.6059065007   1.9181584100
C    0.1451304914   2.8700781647   0.6418806694
C   -3.0369986429  -0.0097170839   0.0880285222
C   -4.0356666855  -0.1439148880   2.2048771158
C   -4.1851155497   0.1270674704   0.8498550933
C   -1.9583206059   0.0635348801  -2.0211999955
C   -4.9762137821  -0.3075507837   4.3683604651
H    3.2172248309  -1.4829180393  -3.5839476483
H    2.4991864064   3.3238659395  -2.6550023946
H    4.3187993965   0.2412614624  -4.9962417664
H    3.9403571982   2.6393722633  -4.5003689208
H    0.6064633625   3.5138086704  -1.3564975196
H    2.0210418750   3.3169632622  -0.3106414448
H   -0.1284121895  -0.6401646977   0.1212364446
H   -0.7370397607  -1.1570286323   3.5113446325
H    0.0330624657   3.8850734244   1.0231926501
H   -0.8498095533   2.4971637956   0.3983985767
H    0.5640997833   2.2587370469   1.4413722192
H   -5.1313463066   0.4194564703   0.4186252134
H   -1.1745411897   0.7700104015  -1.7486962234
H   -1.5721355018  -0.9557724984  -1.9795351789
H   -2.2817480075   0.2745370741  -3.0371211474
H   -4.2756817760   0.3709577958   4.8554215927
H   -5.9683429041  -0.1569028804   4.7857634531
H   -4.6638016297  -1.3362530522   4.5482654926
*