! 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   -0.8605277257   2.0543386884  -0.7944523331
O   -3.0889473015  -0.7653500748   0.5859581841
O   -1.0242551211   3.0932795561   0.1960418564
O   -0.3714136568   2.3549664460  -2.1175758582
O    0.1384176682  -0.6253297026  -1.6249068954
O    2.7077436807   2.2959414141   3.3015001334
O    5.5812946026  -1.2289317707   2.3728684862
N   -2.3045695793   1.2914889618  -0.9256507888
N    0.1876129877   0.9963303079  -0.0389558700
N    1.7685486645  -0.7057931714  -0.0649800964
N    2.2104090211   0.8161304676   1.6351949713
N    3.6670738000  -0.9752068189   1.1571113040
C   -2.9644324329  -2.9415368557  -0.2900993909
C   -4.0121273297  -3.6088653705   0.5831566447
C   -2.6094752570  -3.5383505186   1.0449785064
C   -3.0333654976  -1.4701139320  -0.4121895843
C   -3.0607871457  -0.8735794062  -1.7712347749
C   -2.6770363572   0.4600780339  -2.0014818457
C   -3.5007059380  -1.6369427273  -2.8532978774
C   -2.7271546205   0.9821573303  -3.2876193648
C   -3.5393852709  -1.1178429461  -4.1342914299
C   -3.1407855673   0.1928973338  -4.3476109532
C    0.6591023332  -0.1357437762  -0.6468593608
C    2.5770255014  -0.2582744981   0.9572313118
C    3.0256744419   1.2222710213   2.6033846910
C    4.4690327693  -0.5615401091   2.1277286680
C    4.2015887720   0.5578253096   2.9078754417
C    1.5076898421   2.9971368701   2.9849661083
C    5.8921874215  -2.3669526348   1.5739450654
H   -2.6505070378  -3.4938393877  -1.1644983342
H   -4.7425156966  -2.9630569954   1.0538315277
H   -4.4030394744  -4.5528011569   0.2272197240
H   -2.0127200508  -4.4402730981   1.0157656199
H   -2.3655666871  -2.8555372754   1.8481350446
H   -3.8348840286  -2.6528843175  -2.6934857358
H   -2.4678312034   2.0154566965  -3.4636570687
H   -2.6526553751   0.9588086572  -0.0243673503
H   -3.8876519420  -1.7280994743  -4.9563101510
H   -3.1732945343   0.6173509571  -5.3423131666
H    2.0920766586  -1.5460844641  -0.5259450169
H    4.8651671646   0.8881975282   3.6936609528
H    0.6252028967   2.3705627389   3.1187985413
H    1.5293824654   3.3970752447   1.9703807439
H    1.4589302059   3.8261808955   3.6859849156
H    5.1411313286  -3.1503347657   1.6762437823
H    6.8449585994  -2.7344886769   1.9462318640
H    5.9963147117  -2.1050731032   0.5208576639
H    0.7012582352   1.3406151217   0.7842248346
*