! 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    1.8319559322  -0.9840880438   1.5243497508
O    1.8451583587   0.1838151119   2.3731606681
O    2.3421014150  -2.2395066143   2.0212859157
O    1.7580666050   2.5251881638  -1.6011926399
O    0.6180511394   1.6063082828   0.0929694646
O    0.6672010423  -2.8802215447  -0.3762950442
O   -2.9354660782   1.7096080152   1.9627856555
O   -5.3832016497  -0.0829777166  -1.5476628831
N    3.6563050400  -1.3510382815  -0.5162906711
N    0.2567871617  -1.1667375940   1.0556129597
N    4.1326323052  -0.8014295327  -1.6236198724
N   -1.3781539238  -1.9258180497  -0.4083483589
N   -2.1386793613  -0.0992359604   0.8140548867
N   -3.3850168399  -1.0181039082  -0.9650194566
C    2.6721666642  -0.6046759845   0.0171842916
C    2.5074345937   0.5028625905  -0.8047346006
C    3.4577818489   0.3116928787  -1.8140084207
C    4.2346819913  -2.6093220871  -0.0772037217
C    1.5283561202   1.5871576024  -0.6976562546
C   -0.0977901868  -2.0518899052   0.0681868502
C    0.8551462740   3.6432664227  -1.6682451894
C   -2.3385797795  -0.9651040020  -0.1634169469
C    1.1571084754   4.6890207843  -0.6212445771
C   -3.0803036240   0.8208074300   0.9990749417
C   -4.3153527330  -0.0941426399  -0.7715367207
C   -4.2215714508   0.8789848674   0.2161429592
C   -1.7792603203   1.6542423504   2.7957847799
C   -5.4972020188  -1.0632840527  -2.5753313232
H    3.6642841335   0.9364503092  -2.6683291902
H   -0.4121839206  -0.4189608865   1.2885409034
H    4.9683498493  -2.8884288575  -0.8258564713
H    3.4751017148  -3.3822629807  -0.0140008781
H    4.7323822401  -2.4973021965   0.8819600523
H   -0.1763611524   3.2947621212  -1.5975100396
H    1.0034186963   4.0485616277  -2.6678492656
H    0.9851853707   4.3262149621   0.3911569525
H    2.1856885983   5.0427986335  -0.6957114813
H    0.5001783469   5.5449981764  -0.7819186183
H   -4.9858372594   1.6274926180   0.3656962986
H   -1.6975850653   0.6976353466   3.3127734544
H   -0.8683856735   1.8500806811   2.2308466654
H   -1.9122513896   2.4418780262   3.5328854444
H   -4.6800976426  -0.9929106572  -3.2933624699
H   -5.5311727331  -2.0739240619  -2.1684300632
H   -6.4354618765  -0.8500595393  -3.0806646227
H   -1.6070241789  -2.5736934098  -1.1512554725
*