! 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   -2.3823823348  -1.2708472788   0.9920326894
O   -1.5855586650   1.5080491537   0.8600041481
O   -1.9990994010  -0.9239154617   2.3448984426
O   -3.0931671086  -2.5091360260   0.7532831205
O    1.0040174157   3.8205890016   1.8475059517
O   -1.8417199633  -1.8243090526  -1.8569365148
O    4.9128505951  -1.3564970622  -2.1518347597
O    2.9860890994  -0.2886577014   1.7604052314
N   -0.9365153858  -1.2979093544   0.1569493542
N    0.3935563135  -1.5649606802  -1.7356163074
N    1.6867653857  -0.9075363464   0.0763333418
N    2.6473863765  -1.4631360706  -1.9991224382
N    4.0224712225  -0.8257922466  -0.1930674236
C   -3.2897316634   0.0425765953   0.2500635876
C   -2.7851489298   1.3500331913   0.3016975347
C   -4.5132446709  -0.2348312274  -0.3406687667
C   -3.5499983402   2.3780667016  -0.2415306408
C   -1.0051298203   2.8006801929   0.9433188085
C   -5.2651405319   0.7958156404  -0.8777648698
C   -4.7781483776   2.0931408305  -0.8198213838
C    0.3535069725   2.6026140441   1.6012745499
C   -0.8719560692  -1.5786821413  -1.1765034085
C    1.6125137514  -1.2979687499  -1.1826533984
C    1.5498373844   4.4344886257   0.7031258178
C    3.8185429178  -1.2170291384  -1.4467428369
C    2.9243496077  -0.6839520814   0.5149146183
C    4.8097730196  -1.7821592169  -3.5107823728
C    4.2663523145  -0.0322737974   2.3378035850
H   -4.8803056091  -1.2506973460  -0.3808894490
H   -3.2015244847   3.4014490139  -0.2203767945
H   -0.0795376001  -1.0193107638   0.6489907821
H   -1.6268501452   3.4659461205   1.5508971400
H   -0.9074080418   3.2339657963  -0.0571518102
H   -6.2203520300   0.5854712903  -1.3377116385
H   -5.3590630406   2.9058426829  -1.2355993290
H    0.2143191647   2.1152513527   2.5689540622
H    0.9693625332   1.9364189245   0.9817607080
H    0.4128825542  -1.8220985690  -2.7143755168
H    2.1964052955   3.7512447695   0.1393443190
H    0.7890798676   4.8239032530   0.0183562353
H    2.1564986130   5.2756949370   1.0381959950
H    5.8311065826  -1.8343557789  -3.8774457020
H    4.2462029439  -1.0691611402  -4.1116508654
H    4.3481545132  -2.7660389160  -3.5870777642
H    4.7875022579   0.7694095500   1.8156014179
H    4.8885065293  -0.9265095786   2.3414181040
H    4.0678478206   0.2736935151   3.3610392627
*