! 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   -2.1894107019  -0.3342201688  -1.8690690676
O   -1.3719147175   1.7905107862  -0.0838941061
O   -2.9460566176  -1.4143719568  -2.4654910424
O   -1.6425337432   0.6978490805  -2.7248530100
O    1.3934468918   3.9507021970   0.7495648893
O   -2.0130418823  -2.4675088939   0.1581543208
O    4.5427747735  -2.3745580681   1.8493325976
O    3.2249263256   0.6035770820  -1.2397554316
N   -0.8535467176  -0.9641524984  -1.0856147798
N    0.2076366043  -2.3052044905   0.4982087354
N    1.7238264767  -0.8098320529  -0.4279713667
N    2.3647993890  -2.3849767179   1.1996131282
N    3.9557060407  -0.8873293706   0.3150265368
C   -3.1476102453   0.3636858305  -0.5664593558
C   -2.6090431480   1.3964742512   0.2148531567
C   -4.4236062229  -0.1262128808  -0.3320464515
C   -3.3814624098   1.9189702154   1.2477931664
C   -0.7210256379   2.7701590057   0.7111778263
C   -5.1897588961   0.4141375009   0.6862758231
C   -4.6600065678   1.4290549676   1.4692554875
C    0.6027125435   3.0529343569   0.0151235879
C   -0.9657297413  -1.9391171939  -0.1373641907
C    1.4730818687  -1.8036594819   0.4044457941
C    2.1303899517   3.3509099721   1.7882636656
C    3.5805206741  -1.8845838577   1.1098012323
C    2.9891226658  -0.3932876950  -0.4248847936
C    4.2467255851  -3.4442283938   2.7476748125
C    4.5503401630   1.1282613358  -1.3220274702
H   -4.8182130656  -0.9293839075  -0.9382802227
H   -3.0003391968   2.7056791690   1.8841095796
H    0.0567054830  -0.5129130505  -1.2289391692
H   -0.5733794153   2.3891552400   1.7270748012
H   -1.3149994246   3.6870045878   0.7691290560
H   -6.1861265416   0.0380053358   0.8709094549
H   -5.2470406359   1.8511973794   2.2742903437
H    1.1326773531   2.1100730234  -0.1710457298
H    0.4068736687   3.5121137541  -0.9566452260
H    0.0922720137  -3.0503311975   1.1735604497
H    1.5007248169   2.9129269430   2.5702319038
H    2.7986500993   2.5644826810   1.4147569732
H    2.7460649564   4.1241356483   2.2480667988
H    3.8945743263  -4.3271584271   2.2153110239
H    3.5058931528  -3.1485607420   3.4899234543
H    5.1843813719  -3.6736154187   3.2461567876
H    5.2538629297   0.3768665537  -1.6789587435
H    4.8921021851   1.5137372804  -0.3619155628
H    4.4962093987   1.9423644414  -2.0390929966
*