! 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   -2.3136594420   1.0779531635  -0.5632316894
O    4.1923275693   0.9613194589  -0.2603044743
O   -2.8714743969   1.4262284640  -1.8509846628
O   -2.4188999473   2.0011573755   0.5503273583
O    1.8274438608  -2.0392269436  -2.7460986704
O   -0.7876744866  -0.8731375623  -2.2270725517
O   -0.8770771109  -0.1006377179   1.9738741463
O   -2.5881754241   0.0094239458   3.4092607400
N    3.3248150023  -0.7080681191  -1.5735115848
N    1.2393384992  -0.1851996745  -1.4312533442
N   -0.6706217748   0.8470160333  -0.7413260917
N    1.9174690437   0.7351086055  -0.6577616856
C   -2.9922042847  -0.4872170924  -0.0749405607
C    3.1487406436   0.3864712922  -0.7832206498
C   -2.9255602121  -0.9275428876   1.2498736321
C    2.0877831527  -1.1107319173  -2.0229833962
C   -0.1385186264  -0.1328535782  -1.5338071411
C    3.9820930089   2.1837233827   0.4769055988
C   -3.7309612588  -1.1807093030  -1.0210561996
C    5.3325646675   2.7117715579   0.8947276595
C    4.5815343947  -1.3455499779  -1.8932887119
C   -3.6267229652  -2.0712123833   1.6047866115
C   -4.4001674290  -2.3384544584  -0.6540448141
C   -4.3516606112  -2.7794181366   0.6569518469
C   -2.1342543322  -0.2651238759   2.3298505140
C    6.0930412400   1.7927645286   1.8391717198
C    0.0020797211   0.5367060028   2.9030682636
H   -0.0626248960   1.3975626958  -0.1425478677
H    3.3517746181   1.9750865380   1.3451408667
H    3.4605339543   2.8988243168  -0.1629396080
H   -3.7996948492  -0.8233672401  -2.0380671677
H    5.9301178134   2.9276437090   0.0050820289
H    5.1501303535   3.6736673528   1.3804104401
H    4.3788553205  -2.2083453004  -2.5213513370
H    5.2341177656  -0.6645355377  -2.4361337447
H    5.0799294549  -1.6860991195  -0.9880654096
H   -3.5939740643  -2.4220336986   2.6278173520
H   -4.9680122013  -2.8823165380  -1.3961851693
H   -4.8819209460  -3.6752259602   0.9507114275
H    7.0299316249   2.2545328778   2.1523683833
H    5.5139915616   1.5821991528   2.7407986992
H    6.3423130520   0.8387190664   1.3727938141
H    0.9669912111   0.5919952203   2.4061494756
H    0.1033763549  -0.0490817604   3.8162610871
H   -0.3387606141   1.5421767837   3.1482110562
*