! 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   -1.7061742664  -0.4038332943  -1.9124377041
S   -3.7653592874   1.4040570229   1.3700190679
O   -2.3626281435  -1.5579402231  -2.4855607739
O   -1.3381331931   0.7041397926  -2.7643258989
O   -1.4139688919   2.9185033869   1.3584538344
O   -1.2299983898  -2.4894667933   0.1194733318
O   -0.2846203903   1.9188005187  -0.2980767933
O    5.2683556854  -1.3065795088   1.6774448116
N   -0.2930215446  -0.8788930968  -1.1825403427
N    0.9539618537  -2.0082563453   0.4213782286
N    2.2234330784  -0.3756064116  -0.6384141557
N    3.1098662529  -1.7025572779   1.0848141367
N    4.4377571032  -0.0507155753   0.0466655900
C   -2.7313892876   0.1508432770  -0.5832123603
C   -2.4631323302   1.1867177291   0.2798854354
C   -3.9849595602  -0.4598655574  -0.3573400547
C   -4.6497632079   0.1294505578   0.6753785909
C   -0.2661436728  -1.8347756144  -0.2049902242
C   -1.2644433258   2.0311739635   0.3910942940
C    2.1318339559  -1.3306040088   0.2704610727
C    3.4029309581   0.2433915258  -0.7137470783
C    4.2318521458  -1.0293480004   0.9258965264
C    3.5354813880   1.3114065503  -1.7376946673
C   -0.3220990608   3.8019659142   1.6218023322
C    5.1516928643  -2.3301479914   2.6651104295
H   -4.3748861651  -1.2904809540  -0.9243954275
H    0.5518308234  -0.3006118354  -1.3162427082
H   -5.6238997257  -0.1348176678   1.0584609895
H    3.5535538536   0.8635606326  -2.7335707365
H    2.6759832269   1.9806846996  -1.7048314786
H    4.4496654058   1.8821333587  -1.5992785221
H   -0.6402619420   4.4260099676   2.4517063209
H    0.5729746396   3.2498094092   1.9076102694
H   -0.1047816579   4.4308004003   0.7588627059
H    4.9245498165  -3.2966584122   2.2160547711
H    4.3891100449  -2.0862659143   3.4045438921
H    6.1219733257  -2.3781858769   3.1514783033
H    0.9544444548  -2.7231014471   1.1382507495
*