! 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   -3.1099690157  -0.2286642419   0.5171008009
O   -0.2647408570   1.3330269028  -1.3967705556
N   -1.7873877623  -0.1563973026  -0.5415719941
C    1.5579027905  -1.3700733009   0.1281653940
C    0.2897837639  -1.8755032157   0.8045717361
C    2.6210957502  -0.9160642429   1.1235163406
C   -0.7722035289  -2.3960606431  -0.1571177596
C    3.8007564907  -0.1968260764   0.4716590457
C   -1.2918254314  -1.3728145235  -1.1614371074
C    3.4796784856   1.2243534591   0.0196902469
C    4.6489680593   1.9010938044  -0.6787226533
C   -1.2199902348   1.0879040552  -0.6707277732
C   -1.9477427879   2.0189672272   0.1802879358
C   -2.9613454831   1.4463086981   0.8461563258
H    1.3110086988  -0.5459156034  -0.5442589868
H    1.9747909008  -2.1622852927  -0.5040532645
H   -0.1332746879  -1.0791265051   1.4262233522
H    0.5453650531  -2.6839472925   1.4966309409
H    2.9838323436  -1.7871634257   1.6779412263
H    2.1674741846  -0.2538530039   1.8700374158
H   -1.6103946981  -2.8060600611   0.4146341313
H   -0.3728088335  -3.2338020300  -0.7360472226
H    4.1571208331  -0.7834696187  -0.3830688490
H    4.6368952776  -0.1580660973   1.1771786833
H   -2.0859908088  -1.8156302883  -1.7666198955
H   -0.5085482668  -1.0641878604  -1.8519755187
H    2.6127388328   1.2254857991  -0.6467548373
H    3.1860057746   1.8158082657   0.8929052206
H    5.5266897759   1.9534251930  -0.0308081550
H    4.9404994931   1.3601949110  -1.5814872764
H    4.4010522468   2.9214993379  -0.9758277549
H   -1.6803536953   3.0626207478   0.2475632695
H   -3.6529454649   1.9163862160   1.5299346662
*