! 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   -3.8108696512   1.8227672762  -1.3561235731
S   -0.3838939018   1.4306057782  -0.5784944623
O   -5.2381053689   1.9783876703  -1.0850334053
O   -3.0241257673   3.0211210267  -1.6105747034
O   -0.7365154989   1.4139934218  -1.9787064640
O    0.1969675737   2.6131425883   0.0210755657
O   -0.6480952052  -1.4409826739  -1.0078804627
O    5.3982823486  -3.7672095153   1.0508376608
O    4.6919619619   0.8102269515   1.3747138443
N   -1.3636303074   0.4494392810   1.5935174473
N    0.7054713875   0.2241281446  -0.2801373993
N    1.4137886330  -1.9848006489  -0.2541837457
N    3.4000153168  -2.8782625179   0.4004851878
N    3.0454169516  -0.5550125454   0.5784650380
C   -3.1298720141   1.0169193085   0.1004528755
C   -3.6547002657   0.6409655119  -2.6891547050
C   -1.7857884709   0.9165812178   0.4424594310
C   -4.0512590528   0.5465019425   1.0295384571
C   -4.2843370538  -0.6957845434  -2.3595505000
C   -3.6070274512   0.0219389754   2.2286420547
C   -2.2460882065   0.0100733542   2.4774708949
C    0.4181199557  -1.0869145010  -0.5518176762
C    2.6749990546  -1.7846693446   0.2657439004
C    4.6211903215  -2.7130277691   0.8890048253
C    4.2749056224  -0.4011918687   1.0600044585
C    5.1353728541  -1.4702791771   1.2426455755
C    4.8964992842  -5.0545080535   0.7019989849
C    3.8165592820   1.9169057724   1.1710559250
H   -2.5997159270   0.5461160170  -2.9280925175
H   -4.1536362710   1.1306504271  -3.5294702486
H   -5.1110222553   0.5933777487   0.8230381392
H   -5.3332518923  -0.6058822458  -2.0832409931
H   -3.7483679795  -1.2129634941  -1.5643342745
H   -4.2296215839  -1.3263742738  -3.2462831498
H   -4.3059435504  -0.3560753014   2.9603800627
H    1.5941296792   0.4392163187   0.1934942812
H   -1.8510540735  -0.3642106954   3.4129267621
H    1.1829859418  -2.9482132371  -0.4601312011
H    6.1347498568  -1.3476864451   1.6338172930
H    4.0232271556  -5.3224117815   1.2969005658
H    5.7028544937  -5.7506196797   0.9177974842
H    4.6430200707  -5.1166647222  -0.3563216938
H    2.9144357845   1.8362646478   1.7788310099
H    3.5497072899   2.0326722555   0.1198426298
H    4.3734199178   2.7943598537   1.4885622714
*