! 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    2.0819989063  -1.8050113532   1.3588707556
F    1.4166523234   2.7211919553   2.1369116612
O    0.6344648702   2.0136388246  -0.4734648733
O    2.2045217250  -0.8832826005   2.4739822365
O    2.6879690048  -3.1132823485   1.4473176024
O   -2.0778766857   1.7486398927  -2.7807074878
O   -0.3332523100   0.1863382484  -1.3097381628
O    0.5404442108  -3.3206985306  -0.6696805204
O   -2.2482807925   1.0831088914   2.8279982399
O   -4.8806006743   0.5451713036  -0.9526188624
N    2.7885242078   0.8162250901  -1.6096046948
N    0.4427810428  -1.9470451213   1.1370632797
N   -1.4302804842  -2.3232554549  -0.1791625778
N   -1.8266045496  -0.6296745256   1.3697212571
N   -3.1973364211  -0.9336619607  -0.5256738205
C    1.4686011948   1.2095795861   0.3479920590
C    2.3357407663   0.2881385196  -0.4857648846
C    2.3011886393   2.1478253188   1.2173724011
C    2.6566573372  -1.0272435440  -0.1309407262
C    3.0300345651   3.2503862039   0.4926870379
C    3.4505131561  -1.7874834936  -0.9774447245
C    3.9135994214  -1.2138252303  -2.1462113037
C    3.5526087785   0.0938248103  -2.4158535046
C   -0.2585311124   1.3821697089  -1.2319496165
C   -0.0990063082  -2.5815488647   0.0440404090
C   -1.1609411287   2.3668837656  -1.9417663247
C   -2.1819466269  -1.2471475158   0.2529062842
C   -1.5322761374   1.3096087224  -4.0052515067
C   -2.5441457423   0.4356320961   1.7154758434
C   -3.8821948890   0.1477687382  -0.1879428771
C   -3.5985459148   0.8991418442   0.9478999909
C   -1.1889475549   0.6129287010   3.6545600958
C   -5.1371727891  -0.1579538760  -2.1640857530
H    0.8308781366   0.6319345790   1.0174461775
H    3.0071643770   1.5392703640   1.7848760161
H    2.3568712328   3.8939468876  -0.0718730374
H    3.5672147430   3.8647752507   1.2152404552
H    3.7662674092   2.8395607829  -0.1956892039
H    3.7046179364  -2.8094540316  -0.7357015746
H    4.5339973875  -1.7710753569  -2.8329117137
H   -0.1809558492  -1.3320476038   1.6789626747
H    3.8913584105   0.5825813238  -3.3214074820
H   -0.5353814224   3.1040712263  -2.4656781703
H   -1.7176208833   2.9215132623  -1.1799095222
H   -2.3556963439   0.9577580382  -4.6256887935
H   -1.0282339679   2.1233648947  -4.5398274851
H   -0.8220580529   0.4867169668  -3.8866995477
H   -4.1677623399   1.7760215988   1.2200030982
H   -1.2105778218   1.2371477808   4.5439164381
H   -1.3284591384  -0.4275065500   3.9478618036
H   -0.2156208036   0.7315948134   3.1767219593
H   -5.4575423772  -1.1828558467  -1.9759229379
H   -5.9436521278   0.3838034775  -2.6516044848
H   -4.2638329368  -0.1684842929  -2.8153773935
H   -1.7875650351  -2.7621468753  -1.0180732467
*