! 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   -1.7164172778  -1.7646108323  -0.0154103106
S   -3.5779292217   2.0879945054   0.0098555575
O   -2.3257550596  -2.7322763192   0.8698634080
O   -1.5182199934  -2.0964721132  -1.4084023046
O   -1.2575419603   2.6562188848  -1.4691874298
O   -0.8709383922  -0.7405241124   2.6290022418
O   -0.3299900456   0.6215758936  -1.5553496906
O    3.4075580387  -1.0466000404  -1.9778916871
N   -0.2044511598  -1.3752650207   0.5523312476
N    1.2586485023  -0.3107473195   2.0150731616
N    3.3424283843   0.5351216825   1.6452821307
N    2.2814352218  -0.7266990690  -0.0285097508
N    4.4143465258   0.1753113998  -0.4167652529
C   -2.6565255211  -0.2755023499   0.1502124548
C   -2.3661122012   0.9513025283  -0.3987520947
C   -3.8569887853  -0.2869729257   0.8947960788
C   -4.4605620311   0.9339134237   0.8914921981
C   -0.0071407038  -0.8166328418   1.7865742035
C   -1.2068465832   1.3651132260  -1.2012284804
C    2.3279677041  -0.1697207073   1.1731261120
C    4.3632774922   0.6845225301   0.8057630399
C    3.3524665431  -0.5267110298  -0.7782292191
C    5.5383831343   1.4602566995   1.2829741844
C   -0.1707497134   3.2141604718  -2.2136695084
C    2.3139776367  -1.8396669499  -2.4436789735
H   -4.2555817299  -1.1486645890   1.4068375184
H    0.5619282757  -1.3183135010  -0.1304560808
H   -5.3868424604   1.2033804279   1.3764847255
H    6.2341356927   0.7888353821   1.7916969522
H    6.0700506958   1.9172770216   0.4513703318
H    5.2411159851   2.2255107117   1.9967503162
H   -0.4096482170   4.2650280103  -2.3433544117
H    0.7670533577   3.1204266963  -1.6659414754
H   -0.0730428237   2.7408302037  -3.1900084554
H    2.1482884587  -2.7062603252  -1.8036979850
H    2.6018148904  -2.1810283590  -3.4340215111
H    1.3997838109  -1.2519945018  -2.5222086120
H    1.3721900125   0.1180694746   2.9252002000
*