! 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   -1.5602967568   1.5904469662   1.2845191585
O   -1.0598573308   1.0616402364   2.5335122253
O   -2.0831417400   2.9346535769   1.2257279975
O   -1.4658673336   2.0383593994  -1.6165995454
O    3.6680122169  -0.0619507851   1.3193209899
O    4.6125692590  -0.5313518209  -3.2022579753
N   -3.9826743507   0.8445391402   0.1854977914
N   -0.2974546451   1.4238788311   0.2283363103
N   -4.6883364396  -0.2115204479  -0.1724762111
N   -0.3611949334  -1.5484536744   1.0850871210
N   -1.8735925734  -3.1451286351   1.0512802198
N    0.1452256198  -2.7312524139   1.3110852337
N    0.6385414038   1.2649922223  -1.8888801820
N   -0.7312991512  -3.6912727128   1.2953461147
N    2.1454223083   0.5994972768  -0.2491752778
N    2.6243792415   0.3749597887  -2.5466243845
C   -2.7686586365   0.4835745838   0.6556029609
C   -2.6958952039  -0.8993262958   0.5927482306
C   -3.9381919774  -1.2679513230   0.0628385887
C   -1.6388282843  -1.8288343675   0.9223605979
C   -4.5750795958   2.1594749306   0.0227055055
C   -0.4447861262   1.6141703883  -1.1206047265
C    1.8551173642   0.7228826185  -1.5326868524
C    1.5504063363  -2.9645342216   1.5487532625
C    3.3300219763   0.0760980800   0.0500047032
C    3.7987033379  -0.1541712284  -2.2349511692
C    4.2248248277  -0.3348551632  -0.9229288950
C    2.8032167193   0.4551099503   2.3275662824
C    4.1930975794  -0.3754308065  -4.5556031975
H   -4.2960872946  -2.2607334638  -0.1592821615
H    0.5717570173   0.9853540226   0.5633848784
H   -3.9686852316   2.7776834304  -0.6321648436
H   -4.7059010891   2.6517048344   0.9821659545
H   -5.5480663834   2.0056016724  -0.4313496993
H    1.7035471175  -4.0357309315   1.6283858970
H    1.8575015370  -2.4875429328   2.4759676753
H    2.1310741143  -2.5820010003   0.7139438499
H    5.1870878906  -0.7616208889  -0.6804449048
H    2.6803416854   1.5350311484   2.2349212315
H    3.2900091830   0.2337638224   3.2735859154
H    1.8227690746  -0.0231057854   2.3177267695
H    4.0153884577   0.6703542958  -4.8064395557
H    3.2934932837  -0.9534988408  -4.7674483684
H    5.0122890495  -0.7543681162  -5.1609989087
H    0.4936867117   1.3731197146  -2.8843993622
*