! 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    0.1167685332  -0.1073864614  -2.3161156389
S    4.7424888460   0.8776686067   1.8496715211
O    1.0288303613  -1.0136098500  -2.9783597272
O   -0.9643261487   0.5086896307  -3.0629730543
O   -1.6647753695   1.8686894385  -0.5382898879
O    5.0609263198   2.2683428944   2.1363019484
O    5.4418392960  -0.1910672149   2.5443539328
O   -1.3763629474   3.7004015928  -1.7869504759
O    1.2114292411  -1.5364618941   0.0484442909
O   -4.9835867921  -1.5633647054  -0.9648549824
O   -4.4686196821  -3.4232792685   3.2561927148
N    5.0318668691   0.6511531870   0.2486043348
N   -0.6535924485  -0.9036542259  -1.0809595653
N   -0.8059994083  -2.0619176195   0.9182072807
N   -2.9034715559  -1.7583698936  -0.0404726023
N   -2.6333494241  -2.7388412085   2.0869179069
C    1.0807419853   1.1693195476  -1.5443200017
C    3.2706744538   1.9537042392  -0.9304734687
C    4.7391499370   1.6807120855  -0.7355813733
C    2.4426224438   0.9554103281  -1.4324440725
C    0.5115225221   2.3935451373  -1.1865152281
C    2.7129957665   3.1755140922  -0.5873940095
C    1.3511323146   3.3983119880  -0.7295813252
C   -0.9444790507   2.7211311757  -1.2384750970
C    3.0061715474   0.6421105707   2.1514155930
C    0.0032775667  -1.5069270988  -0.0453906449
C   -2.1773794444  -2.1840765387   0.9802986313
C   -3.0691988907   2.1190746801  -0.4511328820
C   -4.2190955017  -1.9337607114   0.0456996919
C   -3.9480344685  -2.8829480083   2.1712304308
C   -4.8192720397  -2.4988175089   1.1573949458
C   -4.3729808042  -1.1187442344  -2.1729840949
C   -3.5993179770  -3.8244679288   4.3120284093
H    5.2616187977   2.5951414671  -0.4602066273
H    5.1852774965   1.3400037557  -1.6699420740
H    2.8713092556   0.0111128780  -1.7398980929
H    3.3408776972   3.9692401117  -0.2030955389
H    0.9378196109   4.3601983987  -0.4568306819
H    4.9313504761  -0.3090680648  -0.0581524622
H   -1.6825567842  -0.9350095572  -1.0804581951
H    2.4232435712   1.4100272965   1.6490891291
H    2.8490168513   0.7195447038   3.2270768333
H    2.7022651408  -0.3440911616   1.8091618882
H   -3.4788102463   1.3157109900   0.1540329861
H   -3.5403803132   2.1217510697  -1.4335923726
H   -3.2678407376   3.0699612983   0.0433004490
H   -5.8879429682  -2.6391899948   1.2282965867
H   -3.6876231763  -1.8630334547  -2.5793750920
H   -3.8496300582  -0.1711145536  -2.0434204856
H   -5.1876569367  -0.9674446414  -2.8758854792
H   -3.0477562214  -2.9787710422   4.7229047371
H   -4.2456799339  -4.2373348876   5.0820224934
H   -2.8941903458  -4.5894904021   3.9871670001
H   -0.3074955873  -2.4584251938   1.7044484650
*