! 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   -2.2128208566  -1.5275729882  -0.0923370904
O   -1.7262117916   1.0351052444   1.2019314841
O   -1.9740785866  -1.8546433179   1.2996603839
O   -2.7680535000  -2.5358823117  -0.9713554170
O    0.4555014313   2.8017431682   3.4748720228
O   -1.3547823187  -0.5069205036  -2.7500700739
O    3.0569625840  -1.5250960463   1.6190362528
O    5.3123274909  -0.1012004238  -1.9962777458
N   -0.7080368685  -1.0761517651  -0.6506549649
N    0.8404844533  -0.3820008880  -2.2392308320
N    3.1052615201  -0.2278972906  -2.1205528676
N    1.8873916932  -0.9535023932  -0.2447614091
N    4.2299526530  -0.8293867642  -0.1336287867
C   -3.1911865835  -0.0721769955  -0.2375890725
C   -2.8447696587   1.0832096768   0.4781351432
C   -4.3232888932  -0.1098637391  -1.0391659699
C   -3.6708010477   2.1988709962   0.3741819882
C   -1.3122517910   2.1830131556   1.9283632111
C   -5.1384848041   1.0043962554  -1.1311269141
C   -4.8053298574   2.1486567927  -0.4217351777
C   -0.0120770043   1.7954121627   2.6181185400
C   -0.4804996085  -0.6570305665  -1.9280091853
C    1.9807039111  -0.5272956886  -1.5015672969
C    1.0162047481   3.9169120511   2.8209510721
C    3.0425066653  -1.0939879390   0.3832992691
C    4.1950980448  -0.3990332388  -1.3816058129
C    1.8222504571  -1.8705258767   2.2476407656
C    6.5485616127  -0.2595536524  -1.2994883632
H   -4.5704609025  -1.0060381759  -1.5908180359
H   -3.4434944775   3.1108164122   0.9086282641
H    0.0916176678  -1.1567001336  -0.0120118312
H   -2.0643654947   2.4617841983   2.6734702657
H   -1.1681625949   3.0267259483   1.2461977505
H   -6.0227585958   0.9773681123  -1.7523353013
H   -5.4353824487   3.0258591664  -0.4867025640
H   -0.1888229490   0.9127178147   3.2375351473
H    0.7414830491   1.5333809752   1.8611220185
H    0.9827158588  -0.0589831259  -3.1882172783
H    1.7742238584   3.6230544028   2.0853731300
H    0.2706383113   4.5369223868   2.3119017828
H    1.4993253222   4.5336582383   3.5786904002
H    1.1630516934  -1.0066786912   2.3377391521
H    2.0871999608  -2.2149852133   3.2432772289
H    1.3129042853  -2.6742188130   1.7155689515
H    7.3198020901   0.0369297053  -2.0050263407
H    6.7106869715  -1.2956335773  -1.0020112638
H    6.5973759845   0.3820763132  -0.4196134928
*