! 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   -1.5853258269   1.6875648015   1.2099005626
O   -1.0638447880   1.2585478845   2.4877497631
O   -2.2160951008   2.9800602081   1.0848342002
O   -1.4915018296   2.0971554149  -1.6929184885
O    3.6400914057  -0.0069422589   1.2639285130
O    4.5108916383  -0.6239896270  -3.2525968734
N   -3.9384331416   0.6909231023   0.1510345414
N   -0.3002988017   1.5880953128   0.1722213467
N   -4.5650168330  -0.4365515159  -0.1289968380
N   -1.4509215243  -2.9996490011   1.3301661384
N   -0.1158577525  -1.2676080519   1.1179928032
N   -0.2018263171  -3.2921925221   1.5702847496
N    0.6299867373   1.3696958290  -1.9447000280
N    0.6084793503  -2.2824906265   1.4530214058
N    2.1327413817   0.6974501571  -0.3032618697
N    2.5738640631   0.3904030448  -2.5993298112
C   -2.6993142958   0.4541054298   0.6337385510
C   -2.5240124464  -0.9215220407   0.6606437711
C   -3.7360131114  -1.4166026833   0.1671660382
C   -1.3774261378  -1.7136506786   1.0456193914
C   -4.6317240173   1.9446253502  -0.0852894631
C   -0.4583556273   1.7178114724  -1.1847024725
C    1.8329410516   0.7958112599  -1.5853602159
C    0.2396089408  -4.6102314552   1.9633944365
C    3.2891662952   0.1161330291  -0.0017820829
C    3.7246819889  -0.1871801883  -2.2856019009
C    4.1517711565  -0.3626573108  -0.9745417948
C    2.8106657121   0.5577956179   2.2768126980
C    4.0806258851  -0.4867581219  -4.6038914125
H   -4.0189545725  -2.4456667433   0.0105397553
H    0.5533812157   1.1208109943   0.5111920085
H   -4.0635520145   2.5792218169  -0.7580425984
H   -4.8215640661   2.4684406091   0.8474307636
H   -5.5792229018   1.6908500119  -0.5483620512
H   -0.0724750535  -5.3370886783   1.2185147758
H   -0.1882536115  -4.8666785802   2.9292558618
H    1.3221044176  -4.5982119105   2.0335338890
H    5.0920083270  -0.8353855603  -0.7307466616
H    3.3299949617   0.3759192280   3.2142100135
H    1.8330277011   0.0789895478   2.3173207639
H    2.6879772193   1.6333287798   2.1435075035
H    3.1533210765  -1.0295519713  -4.7887653565
H    4.8735866529  -0.9191181129  -5.2086889044
H    3.9461667538   0.5584192947  -4.8828632735
H    0.4774731362   1.4474481465  -2.9418911641
*