! 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    2.6248261330   1.1988127341   0.6136455954
O    2.7179399978   0.1015365059  -0.5748480061
O    0.4743250528  -1.4355634018  -0.3888006389
O    3.7590992754   0.9043297608   1.4376021450
O    2.4194255178   2.4992473020   0.0289138684
O   -2.3410836317   2.1562649797  -0.8044883284
O   -4.6822979598  -1.3417172420   1.1486555876
O    1.8664226264  -0.9768183492   2.5828513175
N    1.2110104943   0.8553730753   1.3747823758
N   -0.3415377712  -0.5875477335   2.3137108887
N   -1.3408610717   0.8442540063   0.7777076324
N   -2.5174926261  -0.9500732211   1.7535375146
C    1.7605941442   0.1611813243  -1.5783097803
C    0.6402254674  -0.6618737212  -1.4818237621
C    1.9466685109   1.0051946503  -2.6608158784
C   -0.3103310336  -0.6132522924  -2.4965911651
C    0.9971244871   1.0340564582  -3.6696781749
C   -0.1334612581   0.2318093483  -3.5802485418
C    0.6101811793  -2.8500412657  -0.5591342926
C    0.9891478337  -0.2999071688   2.1078435621
C   -1.4443077672  -0.2035707741   1.5782907821
C    2.0530573199  -3.2792992408  -0.6833014471
C   -2.4045383841   1.1440111885   0.0393144147
C   -3.5790871798  -0.6275082852   1.0281457908
C   -3.5864575290   0.4271703071   0.1224969299
C   -1.1184803530   2.8749484336  -0.9371318130
C   -4.6823212298  -2.4663863105   2.0234394872
H    2.8326202985   1.6232385977  -2.7211756927
H   -1.1982663763  -1.2291673385  -2.4229978773
H    1.1361365827   1.6907604305  -4.5175501712
H   -0.8851369782   0.2658548212  -4.3575893362
H    0.0283928322  -3.1827218006  -1.4245599069
H    0.1539391737  -3.2881898074   0.3284002725
H    0.3603619817   1.2912489145   0.9751226541
H   -0.4929330027  -1.3997344235   2.8979499909
H    2.0989435838  -4.3673798438  -0.7495649054
H    2.5262696436  -2.8789953684  -1.5812928497
H    2.6347854004  -2.9707865810   0.1854633413
H   -4.4511327899   0.6695078246  -0.4779071737
H   -0.3129110984   2.2384947165  -1.3052488975
H   -1.3116229440   3.6501689950  -1.6738863751
H   -0.8219914715   3.3466868252   0.0003459238
H   -4.5112579605  -2.1740500634   3.0595127203
H   -5.6722394038  -2.9059877388   1.9346108400
H   -3.9350016706  -3.2041724457   1.7309770040
*