! 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    0.0645362618  -2.8821399377  -0.0858353695
O   -0.5546832892  -3.3008302557  -1.3413479826
O   -1.2589845940  -2.1172455264   0.6482993122
O   -2.4754020861   1.3141030450   0.6035578381
O    2.6921875512  -1.9678269622   0.8996625875
O   -0.5098314581   1.7433314081  -3.0363191673
O    3.2661638490   4.1894137717  -1.9030614467
N   -3.8635186875  -0.4690390944   0.7644806959
N    0.9142018756  -1.4815955524  -0.4329960082
N   -0.0975149595  -1.9316431895   2.6099314278
N    2.6488996338   0.0315081149  -0.1473793493
N    1.0359364324   0.8704125927  -1.5984894062
N    2.9567438229   2.1083405201  -1.0185102304
C   -1.0411121015  -1.4748493508   1.8219352528
C   -1.8306251315  -0.3614018578   2.1006827394
C   -2.7629091611   0.2249075853   1.0857951014
C   -1.5828763861   0.2919631995   3.2973168757
C   -0.6036077228  -0.1912955233   4.1536399643
C    0.1198670631  -1.3014211390   3.7597481537
C   -4.2533614878  -1.7206527420   1.3744601911
C   -4.7362733693  -0.0101528227  -0.2942903904
C    2.1171767547  -1.2021206458   0.1583679008
C    2.1812453843   1.0415279877  -0.9602119761
C    0.6265094079   1.8670747458  -2.3767717404
C    2.5375471003   3.0936156475  -1.7992152843
C    1.3536444527   3.0354028627  -2.5258094120
C   -1.2853847846   0.5608423936  -2.8655240767
C    4.4800831238   4.2837348597  -1.1640801883
H   -2.1510365939   1.1754526098   3.5589240661
H    0.5230149748  -0.7738038813  -1.0747543356
H    0.9069912937  -1.7028652773   4.3859913984
H   -5.3175571054  -1.6874961519   1.6112775745
H   -4.0832805911  -2.5653090322   0.7045104410
H   -3.7232270932  -1.8997780040   2.3058442465
H   -4.3899888568   0.9351434788  -0.6987348957
H   -5.7508485630   0.1260598336   0.0837446342
H   -4.7703226883  -0.7439152836  -1.1024613725
H    3.5400674207   0.2195586308   0.2928483512
H    1.0225231955   3.8456734945  -3.1588038456
H   -1.6092099393   0.4419041473  -1.8308500168
H   -0.7489261145  -0.3305082590  -3.1938752850
H   -2.1628948502   0.6910876266  -3.4934623415
H    5.1882660787   3.5047981513  -1.4470788779
H    4.3036735464   4.2352924561  -0.0892724086
H    4.8991795455   5.2551732355  -1.4133806835
H   -0.3954014051   0.2935053399   5.0965149882
*