! 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    1.7491516774  -1.1373409401   1.4595793226
O    1.7350402640  -0.1093552564   2.4730713519
O    2.1519761807  -2.4788451489   1.8091672967
O    2.2980536043   2.8738880998  -0.8896177791
O    0.8596217722   1.7418420689   0.4016148805
O    0.6849167386  -2.6547176779  -0.8043661306
O   -3.0169929702   1.5452042767   2.0448350101
O   -5.5264707786  -0.0301630218  -1.5271114371
N    3.7029092290  -1.3310666416  -0.4836775147
N    0.2189178153  -1.1548057512   0.8337631984
N    4.3236146127  -0.6443050952  -1.4309975617
N   -1.3688099917  -1.7197530299  -0.7619727076
N   -2.1706061247  -0.0745618401   0.6729376408
N   -3.4481146447  -0.8862939083  -1.1357765037
C    2.7441651638  -0.5945987899   0.1066352536
C    2.7530224141   0.6530444299  -0.5025866300
C    3.7710676500   0.5496408534  -1.4569174210
C    4.1206871513  -2.7023202861  -0.2493173783
C    1.8630262209   1.7923405216  -0.2650074731
C   -0.0989611114  -1.8972785698  -0.2736368542
C    1.5162506597   4.0775975175  -0.7928756943
C   -2.3682503772  -0.8498462121  -0.3786891625
C    0.3349502950   4.0735933661  -1.7345096306
C   -3.1565076535   0.7569050527   0.9968393310
C   -4.4209737675  -0.0489857320  -0.8058544108
C   -4.3361396155   0.8226552575   0.2735799604
C   -1.8174746018   1.4753019231   2.8137265025
C   -5.6405895655  -0.9195913024  -2.6344978864
H    4.1070994982   1.2923854843  -2.1628812697
H   -0.4573696394  -0.4434885267   1.1474778019
H    4.8657150160  -2.9302479398  -1.0039322425
H    3.2828578614  -3.3833417112  -0.3558839964
H    4.5666460488  -2.8124920324   0.7351174189
H    2.2131171624   4.8715891427  -1.0556064156
H    1.2025530116   4.2367229638   0.2398262999
H   -0.1565895309   5.0461707253  -1.6848035842
H    0.6484488109   3.9140023163  -2.7665454909
H   -0.4034256077   3.3166857030  -1.4724056786
H   -5.1366873299   1.4987807162   0.5360584129
H   -1.9591109113   2.1677936451   3.6393560683
H   -1.6530511901   0.4758828555   3.2182816777
H   -0.9507983618   1.7893894246   2.2331374866
H   -4.8676413171  -0.7376148659  -3.3813331744
H   -5.5976416932  -1.9627055176  -2.3205198072
H   -6.6148079631  -0.7184916323  -3.0724738776
H   -1.5811394374  -2.2786012790  -1.5781661128
*