! 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
Cl  -2.1744862687  -1.5842940652  -2.5900730358
Cl   4.7646771240   2.8024033682   1.8345452385
Cl  -4.3119845209   3.0744713978  -1.0012910503
S    1.5799154582  -2.9414393527  -0.3494650641
N   -1.6371130361  -1.6461411624   1.4070574856
N    0.1307253999  -0.8061666079  -0.8135825123
N   -2.9091673482  -1.3063362644   1.1882480164
N   -2.0778156300  -0.1643236772   2.9250641907
C   -0.9447550383  -2.5861780806   0.5660542650
C    2.7067292563  -1.8885800798  -1.3105078816
C    0.1559834158  -1.9314433953  -0.2477935313
C    3.2211778708  -0.7170059835  -0.5289041371
C    2.9171600876   0.5837854357  -0.9138845957
C    4.0201366471  -0.9108139599   0.5944787327
C   -0.9528816426   0.0607933525  -0.8255990473
C    3.3926066785   1.6720821793  -0.1970612272
C    4.5004194391   0.1637515111   1.3249444730
C   -1.1528924406  -0.9560715537   2.4450364788
C   -2.0693737183  -0.1463537655  -1.6357079045
C   -0.8932933654   1.2444931488  -0.0916002631
C    4.1772457314   1.4509295630   0.9223319547
C   -3.1004447837   0.7749072273  -1.7029971589
C   -1.9215475256   2.1672793000  -0.1286609349
C   -3.0204864489   1.9240403461  -0.9373466148
C   -3.1313636883  -0.4167139422   2.1198924533
H   -1.6747993092  -3.0374498536  -0.1058665926
H   -0.5390138391  -3.3905396596   1.1808837970
H    2.2022723916  -1.5781379709  -2.2246986851
H    3.5186818554  -2.5600929590  -1.5961485341
H    2.2968742196   0.7576557976  -1.7828220543
H    4.2732849944  -1.9146272505   0.9145741192
H    3.1454176927   2.6777475757  -0.5093934820
H    5.1190143666  -0.0029984197   2.1964160600
H   -0.1418577782  -1.0652207579   2.8072378289
H   -0.0233421398   1.4343305202   0.5232651123
H   -3.9557150875   0.5890394285  -2.3378032639
H   -1.8581776736   3.0695783055   0.4637567634
H   -4.0888497502   0.0681604481   2.2273224387
*