! 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   -1.9372258297  -1.0750330736  -0.8878888641
O   -0.3050345902  -0.9761405534  -0.6577274569
O   -2.0365494863  -2.4487079706  -1.3094135073
O   -2.3746530185  -0.0100913402  -1.7491589869
N    1.8651424844   2.3745453732  -0.0843539104
N   -0.2270333907   1.2943404268  -0.3107103763
N   -2.6250708093  -0.9332557974   0.5704392654
N   -0.0720336451   3.5783643613  -0.0665072558
C    2.4644125193  -1.3248293922  -0.5729458921
C    2.5297675775  -2.0931176305   0.7487708302
C    1.7939915392   0.0107321548  -0.4406273998
C    3.1970960498  -3.4539428372   0.6063398258
C    2.4814956127   1.2076768562  -0.2168375761
C    0.4117349347   0.1652650873  -0.4661539363
C    3.2375409996  -4.2284980749   1.9144946620
C    0.5315908834   2.3819716788  -0.1529327821
C    3.9750210208   1.2314829046  -0.1322032700
C   -1.4915873744   3.8199547404  -0.1666062610
C   -2.3181815581  -1.9570173026   1.5626528223
C   -2.9392117598   0.3790591201   1.1196933132
C   -2.1604940805   4.0470785652   1.1790524082
H    3.4767987745  -1.1910177467  -0.9605837570
H    1.9450716152  -1.9334011498  -1.3173246434
H    1.5175187963  -2.2243611886   1.1439901968
H    3.0693815146  -1.4958871236   1.4914981921
H    2.6647957176  -4.0404964213  -0.1489374632
H    4.2150876179  -3.3219826489   0.2264090150
H    2.2318368846  -4.4086520884   2.2999801139
H    3.7187917028  -5.1998076646   1.7904187967
H    3.7903810580  -3.6846594191   2.6832857315
H    4.3488334294   0.5272374986   0.6122483987
H    4.3236851310   2.2275656085   0.1315017276
H    4.4273274864   0.9568523797  -1.0872890607
H    0.5379141402   4.3672801273   0.0736128744
H   -1.6397581543   4.6966495430  -0.8000766570
H   -1.9496039040   2.9785664654  -0.6839609343
H   -1.3994592773  -1.7371677055   2.1114722508
H   -2.2356938020  -2.9394276532   1.1068039670
H   -3.1432824281  -1.9922255284   2.2716666229
H   -2.1073470021   0.7932180558   1.6892338282
H   -3.2217366431   1.0750090000   0.3371693397
H   -3.7930986192   0.2558660308   1.7844661716
H   -1.7438271477   4.9192597738   1.6854310161
H   -2.0382184540   3.1879565634   1.8392450583
H   -3.2295626236   4.2203776331   1.0468149527
*