! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -1.5576319294  -1.4125139214   1.5118258901
S   -0.6466216442  -0.3262171261  -1.6328086447
O   -0.3742715676   0.5564143794  -2.7373090495
O   -1.2272925614  -1.6318128624  -1.8631680474
O    1.2249909646   1.4930633334  -0.2730529280
O    1.8062596916  -4.7040863632   0.4604846552
O    4.8656893450  -2.8722422100   3.4324318484
N   -2.1000876137   1.7877678061  -0.5248305911
N   -2.0334288389   2.6037688512  -1.5662212581
N   -2.6166174164   1.0156327760   1.5018696458
N    0.7434718956  -0.6627656593  -0.7895217775
N    2.4327774986  -0.1453989630   0.7125521390
N    2.1068463851  -2.4425273083   0.5545967200
N    3.6567773234  -1.5054456891   2.0628675303
C   -1.5979816206   0.5143304941  -0.4434667042
C   -2.5940480344   3.7703193944  -1.4178604280
C   -2.5733164599   4.6842389945  -2.6008459086
C   -2.7092850215   2.0489666504   0.6739881169
C   -3.9362932332   4.7402128275  -3.2951386412
C   -3.2444403149   4.1669212964  -0.2156633071
C   -3.3082360416   3.3086861704   0.8342210435
C   -1.9495084210   0.0925488603   0.8240550136
C   -3.9284835029   5.6789847562  -4.4898364759
C    1.4530626757   0.3110955113  -0.1368184010
C    2.7390906863  -1.4274032211   1.1187963091
C    2.4189427047  -3.6605500818   0.9866884691
C    3.9610280309  -2.7252835739   2.4831906073
C    3.3655096493  -3.8740087057   1.9738687532
C    0.8141735959  -4.4920254147  -0.5405821462
C    5.4712857154  -1.7103977787   3.9928579930
H   -2.2872430481   5.6876715649  -2.2743400102
H   -1.8127184942   4.3416294572  -3.3041001632
H   -4.7018490867   5.0603447616  -2.5828684542
H   -4.2156368860   3.7336439138  -3.6164434348
H   -3.6821788805   5.1534170024  -0.1513617999
H   -3.7905046728   3.5566800196   1.7687392687
H   -3.6832971223   6.7003530387  -4.1931665478
H   -3.1968180923   5.3668424188  -5.2370720420
H   -4.9043739524   5.7031055238  -4.9757445225
H    2.9477405855   0.5859419489   1.1857097786
H    3.6184166382  -4.8627756793   2.3277853760
H   -0.0320262828  -3.9211118421  -0.1556681173
H    0.4658725482  -5.4814577861  -0.8242170872
H    1.2258278711  -3.9987502423  -1.4217647071
H    4.7342201316  -1.0554092721   4.4575907747
H    6.0327379980  -1.1473087067   3.2472770904
H    6.1550436193  -2.0757767149   4.7545936648
H    0.9659036642  -1.6445573554  -0.5665855256
*