! 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    0.0407918051  -2.8269590079  -0.0945764255
O   -0.5731654037  -3.2860283204  -1.3400015955
O   -1.2660663229  -1.9721427472   0.5669446228
O   -2.9453761964   1.2691399645   0.6295747594
O    2.7468653474  -2.0657964157   0.7798379937
O   -0.4524565433   1.8982778478  -2.9094356897
O    3.4793619347   4.1365870188  -1.8791343575
N   -4.0402724259  -0.7049107474   0.8203384571
N    0.9508342662  -1.4776341852  -0.4853183332
N   -0.0392173015  -1.6469545323   2.4688708715
N    2.7507386741  -0.0410417429  -0.2180770074
N    1.1141585881   0.9119127187  -1.5707449000
N    3.1125153881   2.0455093915  -1.0420592549
C   -1.0724301336  -1.3142706509   1.7339867794
C   -1.9832902603  -0.3106395668   2.0605496758
C   -3.0437991715   0.1440715372   1.1062922171
C   -1.7520940453   0.3733980847   3.2425671550
C   -0.6766349519   0.0181320738   4.0455088980
C    0.1559449822  -0.9953781117   3.6114987669
C   -4.2327229824  -1.9915476675   1.4510880381
C   -5.0137627284  -0.3783065939  -0.1990303366
C    2.1792130476  -1.2594540914   0.0767504550
C    2.2930187598   1.0124324380  -0.9793684859
C    0.7176499380   1.9495781501  -2.3008890059
C    2.7061247543   3.0717287954  -1.7751514189
C    1.4903847869   3.0884578055  -2.4496078966
C   -1.2834233204   0.7568337167  -2.7212490179
C    4.7263261513   4.1536823611  -1.1901281234
H   -2.4122227225   1.1784664036   3.5383933760
H    0.5683231418  -0.7402477102  -1.0969293167
H    1.0166226236  -1.2970175584   4.1954509427
H   -3.6323901159  -2.0952474165   2.3503018570
H   -5.2775320374  -2.0923912604   1.7475135679
H   -3.9939377334  -2.8108975390   0.7712230608
H   -4.7700642993   0.5630244188  -0.6805647182
H   -6.0124541728  -0.2995863373   0.2343341396
H   -5.0333015666  -1.1617810162  -0.9591332154
H    3.6657813118   0.0972160749   0.1905218636
H    1.1684664894   3.9316168422  -3.0430037446
H   -0.8096519226  -0.1573794322  -3.0820499798
H   -2.1764362179   0.9422394105  -3.3125039760
H   -1.5738143741   0.6411618974  -1.6756914111
H    5.1779434877   5.1133380103  -1.4279275223
H    5.3859448960   3.3538036000  -1.5267341297
H    4.5923799203   4.0783919109  -0.1107829076
H   -0.4819467347   0.5274402733   4.9781686718
*