! 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    1.5133898833  -1.2323457322   0.8152219509
O    2.6385687001  -0.3003748518   0.1421269483
O    3.6133929645  -1.9506050526  -1.6780301337
O    1.0249766275  -2.1963432055  -0.1350109022
O    2.0994604821  -1.6156022924   2.0659469514
O   -3.7442175800  -1.1175906624  -0.5067468484
O   -5.4543215422   2.2249380653   2.2191376543
O    1.2603647561   1.2391068616   2.4650216324
N    0.2391538803  -0.2083057985   1.0361791539
N   -0.9711355660   1.4154578788   2.1660802776
N   -2.3442662957   0.1244350040   0.8038081649
N   -3.2072901906   1.8252344692   2.1904779380
C    2.5070001081   0.0359423949  -1.1986430709
C    3.0516825177  -0.8335702436  -2.1509088537
C    1.9113494302   1.2294532855  -1.5491790689
C    2.9611309599  -0.4648695305  -3.4905842376
C    1.8325758824   1.5863244500  -2.8886337502
C    2.3529976956   0.7323851539  -3.8469387284
C    4.2255570777  -2.8770700766  -2.5710424713
C    0.2534312623   0.8380318301   1.9303655896
C   -2.2269647185   1.0979492278   1.6911200779
C    5.6102391274  -2.4470664037  -3.0037989365
C   -3.5726610940  -0.1517019377   0.3748437936
C   -4.4265228617   1.5399446827   1.7548338459
C   -4.6842730434   0.5408591872   0.8230367185
C   -2.6076415740  -1.8385513782  -0.9763188470
C   -5.2262762357   3.2348481183   3.1980062395
H    1.5330663587   1.8878285596  -0.7778202345
H    3.3629639604  -1.0972277590  -4.2701078056
H    1.3748495508   2.5235865480  -3.1728616602
H    2.2992608870   0.9979434032  -4.8945556180
H    3.5771515550  -3.0713289672  -3.4302007014
H    4.2854148206  -3.8058882982  -2.0045971960
H   -0.6719502606  -0.4622875285   0.6214281990
H   -0.9466261556   2.1879227330   2.8192535973
H    5.6082849293  -1.5288606158  -3.5916478485
H    6.2614074754  -2.2986276098  -2.1419050004
H    6.0495986891  -3.2311294249  -3.6218763308
H   -5.6823371720   0.3177522083   0.4754924832
H   -2.9947308838  -2.5700329704  -1.6805548529
H   -1.9047269325  -1.1877154579  -1.4977229511
H   -2.1009601346  -2.3654739032  -0.1669339759
H   -6.2081735704   3.6308980130   3.4439591996
H   -4.7684183352   2.8274892690   4.0994309448
H   -4.6021183020   4.0400644938   2.8102118732
*