! 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   -2.4666895907   0.7316905966  -0.9010342025
O    4.7269702859  -0.1089860247  -1.1101147333
O   -2.8168808610   0.5031790773  -2.2838985257
O   -3.0710181892   1.8276581102  -0.1704806431
O    1.2349162857   2.5363946409   0.1538282306
O   -0.1683325026  -0.8793319872  -1.8457096521
O   -1.4653507944   0.9739235095   2.0852579503
O   -3.4534685201   0.7628507131   3.0862804947
N    3.2306299546   1.4423035538  -0.3209138584
N    1.4141714586   0.5140835601  -1.0071738944
N   -0.8240700778   1.0328580054  -0.8063484753
N    2.4314595740  -0.3200364071  -1.4060199978
C   -2.7245145895  -0.7757128293  -0.0020616721
C    3.4873138255   0.2716199142  -0.9784967776
C   -2.8384668148  -0.7782575126   1.3902499105
C    1.8792748837   1.6219440985  -0.3251810498
C    0.1021742310   0.1426503585  -1.2719070238
C    4.9780053306  -1.3609157790  -1.7863314484
C   -2.9286802731  -1.9323771499  -0.7391581650
C    4.7170658546  -2.5642211834  -0.9062201454
C    4.2011233380   2.3365702772   0.2697246258
C   -3.1654490006  -1.9681879397   2.0256311425
C   -3.2241526109  -3.1174809445  -0.0834890438
C   -3.3421969722  -3.1345276604   1.2956559915
C   -2.6442221347   0.4160376273   2.2668955768
C    5.5399468910  -2.5807422121   0.3724184748
C   -1.1738558250   2.1556812662   2.8365704829
H   -0.5285366346   1.8610497385  -0.2870797269
H    6.0300089762  -1.3035113354  -2.0621508903
H    4.3877281737  -1.4004120947  -2.7039524466
H   -2.8696558273  -1.9190370201  -1.8175237556
H    3.6522123328  -2.6454426714  -0.6783978063
H    4.9622167502  -3.4387718508  -1.5150718286
H    3.6748581574   3.1917234568   0.6833710127
H    4.7435620535   1.8400004847   1.0713123888
H    4.9020212627   2.6900911095  -0.4828407243
H   -3.2692481420  -1.9883225944   3.1023147711
H   -3.3737245583  -4.0210237823  -0.6582009805
H   -3.5822489528  -4.0550336169   1.8100816373
H    5.3633938918  -3.5004535717   0.9308802477
H    6.6096133809  -2.5265380875   0.1601525310
H    5.2906298016  -1.7503796622   1.0344360204
H   -1.1782656384   1.9552392834   3.9073030050
H   -1.8836239813   2.9514322140   2.6113552526
H   -0.1779781233   2.4634347062   2.5333894926
*