! 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  -4.8356089831  -0.2344175038  -1.8580768346
S   -2.0589945593  -1.6247914817  -0.0597957733
O   -2.8512218458  -2.4458212422  -0.9400822586
O   -1.9820290825  -1.9223205158   1.3553856239
O   -0.8374024663  -0.9844259679  -2.6970071805
O    2.7139935104  -1.6148121525   2.4205673660
O    5.6417651124  -0.1417892496  -0.8685511250
N   -1.9407143555   1.0806668538   0.2874104601
N   -0.8243595384   1.0243149088   1.0002899572
N   -3.6953347438   1.8976065567  -0.8041398492
N   -0.4738658179  -1.5997219418  -0.5373724880
N    1.2832431160  -0.9725024087  -1.9113903395
N    1.9883255719  -1.3277765750   0.2754305180
N    3.4628034291  -0.5636364523  -1.3967221582
C   -2.5847937007   0.0129975225  -0.2814377706
C   -0.3636924646   2.1677346778   1.4283180177
C    0.9322713164   2.1335125955   2.1766424480
C   -2.6452570555   2.2027061465  -0.0537865858
C    2.1482330676   2.3249657677   1.2619035644
C   -1.0245379188   3.4019702837   1.1708179948
C   -2.1627183351   3.4296566620   0.4281586088
C   -3.6555855691   0.5770548054  -0.9497706061
C    2.2240605596   3.6809792069   0.5788119956
C   -0.0731675538  -1.1771215493  -1.7794666871
C    2.2826090909  -0.9636703085  -0.9618560779
C    2.9708384185  -1.2816684362   1.1695279594
C    4.4377624405  -0.5338171942  -0.4981320529
C    4.2550872542  -0.8886558447   0.8344967290
C    1.3934308767  -2.0273754098   2.7686199743
C    5.8513927030   0.2565244340  -2.2218730491
H    0.9257347471   2.9110453031   2.9437884229
H    1.0197837001   1.1766433675   2.6934024387
H    2.1513379681   1.5358394445   0.5072078297
H    3.0444144220   2.1727005863   1.8668785060
H   -0.6104952555   4.3145958071   1.5753427553
H   -2.6945778509   4.3429652846   0.2029565323
H    2.2154569719   4.4972619669   1.3038329377
H    3.1463526969   3.7668561986   0.0028642914
H    1.3991442433   3.8433288580  -0.1169317335
H    1.5719672500  -0.6750702922  -2.8344178732
H    5.0561716476  -0.8517157624   1.5582538197
H    1.4188390255  -2.2183272967   3.8383858180
H    1.1104048963  -2.9455938767   2.2521770634
H    0.6555634548  -1.2491299798   2.5664823564
H    6.9001826303   0.5342508827  -2.2851238887
H    5.2360681717   1.1159401929  -2.4891206684
H    5.6527191727  -0.5583005927  -2.9181201617
H    0.2495239637  -1.6317310556   0.1989242440
*