! 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   -1.6795939413  -1.6899736086  -0.2540730098
S   -3.6595458117   2.0451775151   0.3967527811
O   -2.2453788146  -2.8123035024   0.4608497975
O   -1.5162147390  -1.7632573410  -1.6888202619
O   -1.5544185932   2.8659020715  -1.2677094075
O   -0.7664405340  -1.1709675046   2.5084339762
O   -0.4000954740   0.9542412771  -1.4240341438
O    3.4153002977  -0.6253866231  -2.1677670057
N   -0.1575472679  -1.3761827274   0.3303182110
N    1.3584675468  -0.6622913997   1.9412645646
N    3.4961898457   0.0915482473   1.7196841190
N    2.3300421484  -0.6760685695  -0.1697151070
N    4.5285245201   0.1195868580  -0.3929670042
C   -2.6421754993  -0.2748237622   0.1910629528
C   -2.4383722772   1.0199370066  -0.2249089493
C   -3.7841197552  -0.4283104848   1.0086136814
C   -4.4294251489   0.7569760991   1.1944856405
C    0.0769509619  -1.0852575050   1.6460570806
C   -1.3508947926   1.5823890671  -1.0372823061
C    2.4276961375  -0.4115358916   1.1254786615
C    4.5235175588   0.3431617765   0.9130280124
C    3.4094963136  -0.3935572863  -0.8795351410
C    5.7592770186   0.8919013053   1.5310494476
C   -0.5548054487   3.5685377185  -2.0107552934
C    2.2510894956  -1.1832446213  -2.7808206949
H   -4.1140920288  -1.3619546791   1.4364967557
H    0.5873673732  -1.1783762574  -0.3496006187
H   -5.3243614065   0.9274974387   1.7736207729
H    6.3731389919   1.4059241517   0.7954970091
H    5.5204554620   1.5678136823   2.3498839704
H    6.3505276287   0.0729696961   1.9477008215
H    0.4026103389   3.5573545889  -1.4905093280
H   -0.4345836622   3.1473787108  -3.0082819791
H   -0.9101667812   4.5914235443  -2.0910451864
H    1.3970619292  -0.5125420700  -2.6965540265
H    2.0046074221  -2.1578055180  -2.3593322605
H    2.5046878783  -1.3051280147  -3.8301123489
H    1.5082036767  -0.4476211436   2.9193300092
*