! 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   -3.8692249893   1.7618679958  -1.2686572327
S   -0.4985762120   1.0614549495  -0.8853610516
O   -5.1917826385   2.2359433649  -0.8706792768
O   -2.9134117610   2.7365797230  -1.7789582240
O   -1.0135957786   0.6696291251  -2.1765094921
O    0.1154895743   2.3567111190  -0.6869983519
O   -0.7024389934  -1.8370380632  -0.5855593745
O    5.4320575490  -3.5010087667   1.7958431724
O    4.7398147725   0.9753416701   0.7736725150
N   -1.2584142451   0.4463216353   1.5288052000
N    0.6539620497  -0.0266608062  -0.4163732481
N    1.4004558776  -2.1424587010   0.1771734156
N    3.4103463694  -2.8196914805   0.9902291128
N    3.0588255285  -0.5431672082   0.4881746477
C   -3.1350144499   1.0208499459   0.1866770177
C   -4.1067884937   0.4114352834  -2.4191911893
C   -1.7723455685   0.8228824219   0.3834599712
C   -3.9812323524   0.7380314333   1.2503412926
C   -4.4963734190   0.9499731461  -3.7831961726
C   -3.4426741854   0.3000001062   2.4463558256
C   -2.0669855432   0.1943562193   2.5483462326
C    0.3764390644  -1.3639495149  -0.3015064764
C    2.6791637386  -1.8068340473   0.5672080722
C    4.6501176974  -2.5315679699   1.3594612790
C    4.3081737157  -0.2689296663   0.8512697082
C    5.1774858560  -1.2460599600   1.3063672100
C    4.9068494620  -4.8234945608   1.8760563352
C    3.8584582353   1.9850394336   0.2876454066
H   -4.8889388132  -0.2118136588  -1.9836815741
H   -3.1873779205  -0.1676953213  -2.4623717634
H   -5.0503506553   0.8674569695   1.1523254279
H   -3.6998006011   1.5483136977  -4.2219166898
H   -5.4075347411   1.5456905797  -3.7468836912
H   -4.6799698129   0.1053631780  -4.4458409353
H   -4.0776572067   0.0674701718   3.2887332087
H    1.5594067465   0.3110184230  -0.0624519880
H   -1.5966849717  -0.1069250575   3.4753870207
H    1.1718735898  -3.1243185766   0.2627390941
H    6.1926800590  -1.0241271794   1.6014311887
H    4.5968518506  -5.1961064055   0.8997420540
H    4.0648882927  -4.8812318707   2.5661586346
H    5.7198584492  -5.4391663193   2.2517057346
H    3.0012710892   2.1240603932   0.9479540522
H    3.5180513182   1.7718207850  -0.7262826530
H    4.4411771696   2.9022593159   0.2750745337
*