! 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    2.2890147492   0.7288538014   1.7920248619
S    2.2910557082  -0.6537875418  -0.7641785022
O    2.4228304951   2.1183730109   2.1757395113
O    0.9897525559   0.0901906731   1.8387830456
O    2.2810237411  -1.8750375126   0.0056320580
O    3.0537431811  -0.5606890054  -1.9806525694
O    1.0198405875   1.6667853025  -2.0837010242
O   -5.4555359711   0.7661989126  -0.2724348783
O   -2.4629698952  -2.5555423298   0.9757248085
N    2.8126971866   0.6227050736   0.1879957248
N    0.7008548993  -0.3359538084  -1.0499160600
N   -1.0799259228   1.0772085168  -1.4997812468
N   -3.2663799535   0.9188842763  -0.8968168185
N   -1.7537105391  -0.7754883074  -0.2669972509
C    3.9472939579   1.4337556068  -0.2694639522
C    3.4633102927  -0.2296132119   2.7025466991
C    0.2738603263   0.8579687759  -1.5810644323
C   -2.0705485880   0.3641379683  -0.8568530312
C   -4.2355570068   0.2631014304  -0.2739318498
C   -2.7326592466  -1.4201565652   0.3608779401
C   -4.0309130152  -0.9399940126   0.3923354932
C   -5.6916900281   2.0041133529  -0.9375744682
C   -1.1205261730  -3.0361870169   0.9827344999
H    3.7318870653   1.8569874917  -1.2456346898
H    4.8699683792   0.8584734924  -0.3050470274
H    4.0779937078   2.2624133014   0.4199694144
H    3.4301616107  -1.2632864716   2.3679691476
H    4.4592187959   0.1850923022   2.5599318827
H    3.1917413316  -0.1702895574   3.7561092884
H   -1.3859457185   1.9456301776  -1.9192888884
H   -4.8274638624  -1.4623208493   0.9018182647
H   -5.0982192338   2.8123804844  -0.5100776486
H   -5.4867098847   1.9341192965  -2.0060228918
H   -6.7469005244   2.2186445403  -0.7895532351
H   -1.1438074936  -3.9631985591   1.5495723981
H   -0.7629686053  -3.2506165591  -0.0251620107
H   -0.4461898248  -2.3369645722   1.4782067432
H   -0.0049404291  -0.8988298571  -0.5465123699
*