! 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   -3.5050993822  -0.6768539274   0.5040997201
O   -2.0072974207   2.1146128913  -1.5318314609
N   -2.3302174803   0.4291657009  -0.0146350247
C    2.1344172935   0.2506610317   0.2292931654
C    1.2126759494  -0.9034020240   0.6129343622
C    3.5641781517   0.1045309677   0.7497724269
C   -0.1868249255  -0.8143318635   0.0107111291
C    4.3585951509  -1.0146959411   0.0838528991
C   -0.9849866199   0.3760909807   0.5272642149
C    5.7701194650  -1.1965524696   0.6375088292
C    6.6899065527  -0.0032230741   0.4184685139
C   -2.7345857921   1.2724288231  -1.0202309187
C   -4.1258101068   0.9806938338  -1.3364252268
C   -4.6350265355  -0.0229193126  -0.6063826530
H    1.7232814509   1.1896362665   0.6107730367
H    2.1550072341   0.3526574044  -0.8614725705
H    1.1370303089  -0.9606938658   1.7043985328
H    1.6520416694  -1.8510805846   0.2925994066
H    3.5414128004  -0.0583037891   1.8334666225
H    4.0817085925   1.0556949711   0.5994503691
H   -0.7281975430  -1.7363031464   0.2424885893
H   -0.1214338783  -0.7575315473  -1.0796178782
H    4.4144476605  -0.8232657502  -0.9937445253
H    3.8246770658  -1.9625256468   0.1938285794
H   -0.5126870044   1.3187970592   0.2548430993
H   -1.0435184784   0.3560595527   1.6181573031
H    5.7130046112  -1.4219505810   1.7071380120
H    6.2176309471  -2.0775668128   0.1690782400
H    6.3494301666   0.8857004432   0.9512223167
H    7.7008371722  -0.2182823919   0.7687786787
H    6.7595505089   0.2543408743  -0.6407129725
H   -4.6697187321   1.5271823460  -2.0918773029
H   -5.6337819944  -0.4324516776  -0.6491715024
*