! 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    1.4342370039   0.0513987051   1.8400515584
S    3.6082473888  -1.6025043847  -1.3940747402
O    1.8388533566   1.3929201376   2.2032538415
O    1.5974702196  -1.0278109099   2.7861851635
O   -5.0630670092  -1.1782846808  -1.0861655314
O    2.5942882368   2.7100968820  -1.5613518724
O   -0.4664400972  -1.9396258083   0.7478617462
O   -2.3331738773   1.8158452300   1.0044938156
O    0.7428198201   2.1956113550  -0.4232973089
N   -0.1925555062   0.1969894239   1.4772944639
N   -2.1599035800  -0.4550712967   0.4666830939
N   -3.9691709461   0.5757488518  -0.0839908932
N   -2.9478789866  -1.3932563204  -0.1576927221
C    2.2120765294  -0.3858684597   0.3277637351
C    2.8010941812  -1.6057965348   0.1209360235
C    2.4265250302   0.5511734119  -0.7390858949
C    3.1772113624   0.0095300070  -1.7343944960
C   -0.8906379557  -0.8231520500   0.8964075466
C    2.8760002705  -2.8393888562   0.9537235239
C   -2.7668812679   0.7866291179   0.5258531590
C   -4.0046409283  -0.7342690335  -0.4661571079
C    1.8227587568   1.8961411337  -0.8647608391
C   -4.9955711334   1.5716506489  -0.2955237042
C   -5.0447524238  -2.5542087081  -1.4804428551
C    2.0777925927   4.0123563911  -1.8458608331
H   -0.5704009030   1.1455444935   1.4619660994
H    3.4726367582   0.4695048928  -2.6650396426
H    3.3239112980  -3.6553860829   0.3886016933
H    3.4891434878  -2.6792791020   1.8396613503
H    1.8885232593  -3.1603107710   1.2750248170
H   -5.9306755238   1.2592480307   0.1633133697
H   -5.1484635619   1.7460419250  -1.3582922422
H   -4.6749762867   2.5001149605   0.1676900446
H   -4.2197669777  -2.7538322975  -2.1642062182
H   -5.9885539899  -2.7301199522  -1.9872117402
H   -4.9679297027  -3.2085587049  -0.6122157460
H    2.8582937276   4.5264278808  -2.3996366850
H    1.8623441204   4.5640972189  -0.9309912680
H    1.1770458519   3.9572880318  -2.4577282984
*