! 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   -2.1875398781  -1.4631020909  -0.0675361779
O   -1.5590178197   1.1585260090   1.0772677635
O   -1.8700235188  -1.7860653089   1.3096867033
O   -2.7982526059  -2.4716560541  -0.9085549391
O    0.4628146724   1.2706239674   3.1075109809
O   -1.4519241996  -0.4587849811  -2.7848977843
O    3.0752126914  -1.3515256364   1.4655205376
O    5.1921783074   0.3922794489  -2.0962852538
N   -0.7175542098  -1.0217975842  -0.7108003331
N    0.7513218556  -0.2444614557  -2.3327588203
N    3.0041861995   0.0763878873  -2.2272282097
N    1.8611753016  -0.8043931335  -0.3729821735
N    4.1841174629  -0.4932371030  -0.2609396211
C   -3.1727741211  -0.0076178177  -0.1510445264
C   -2.7577666761   1.1689432156   0.4914987892
C   -4.3883527247  -0.0756429819  -0.8168612875
C   -3.6085682848   2.2719863492   0.4550973339
C   -1.0620589856   2.3705749683   1.6324230626
C   -5.2233061328   1.0272814329  -0.8436111840
C   -4.8262699860   2.1909287255  -0.2031441588
C    0.3706595666   2.1845838718   2.0474192790
C   -0.5496084988  -0.5793745551  -1.9888535458
C    1.9098374038  -0.3292639968  -1.6146178525
C    1.7299464267   1.2809961824   3.7170789583
C    3.0254633094  -0.8754202414   0.2477567856
C    4.1070526697  -0.0247311260  -1.4937152540
C    1.8729077425  -1.8454632930   2.0642728077
C    6.4375176484   0.3258821195  -1.4012828775
H   -4.6850989363  -0.9883824364  -1.3138859189
H   -3.3391027646   3.1998924935   0.9391791792
H    0.1075689542  -1.0662263119  -0.1003408158
H   -1.6710456042   2.6738708665   2.4901663104
H   -1.0939211435   3.1722775378   0.8883985850
H   -6.1715141045   0.9759884275  -1.3599023916
H   -5.4706999504   3.0601196944  -0.2141123608
H    0.9775111886   1.8660337973   1.1875378484
H    0.7397376505   3.1763297449   2.3440576936
H    0.8540255292   0.1062383155  -3.2770435481
H    2.5410975462   1.0646447505   3.0114958044
H    1.9482947344   2.2484066490   4.1863682432
H    1.7383557225   0.5161901109   4.4934087685
H    1.1228678286  -1.0629082481   2.1763966400
H    2.1637829491  -2.2026472554   3.0479607646
H    1.4604158360  -2.6766090075   1.4919823689
H    6.4169188387   0.9136046164  -0.4840926753
H    7.1732101852   0.7455715925  -2.0817705647
H    6.7081013153  -0.7031028333  -1.1660579932
*