! 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   -3.1181652392  -0.5915222958   0.5882281635
O   -1.2685181613   1.8561652357  -1.5974160997
N   -2.0646819929  -0.0637609920  -0.6309864503
C    1.8536545521  -1.3809554461   0.9915831943
C    0.8037543173  -0.6941334516   0.1257247289
C    2.8038844284  -0.4143246245   1.6955404800
C   -0.1822210611  -1.6801039056  -0.4848423404
C    3.6668670011   0.4498317645   0.7782102880
C   -1.2502525336  -1.0267928540  -1.3508011798
C    4.6202441706  -0.3399648521  -0.1104687803
C    5.5525711153   0.5559770690  -0.9122841642
C   -1.9934133871   1.2985558281  -0.7831976060
C   -2.9061642230   1.9178455380   0.1684978595
C   -3.5488407726   1.0289495306   0.9405756884
H    2.4196497013  -2.0960999197   0.3865870823
H    1.3447231885  -1.9783460582   1.7551032320
H    1.2833156163  -0.1277636732  -0.6781971168
H    0.2672065574   0.0384682448   0.7380086809
H    3.4611419432  -0.9863367280   2.3585874793
H    2.2170031792   0.2411300803   2.3472981103
H   -0.6561334738  -2.2738048445   0.3038523237
H    0.3502876519  -2.3950991404  -1.1186042248
H    4.2521313640   1.1330977418   1.4025476032
H    3.0333547437   1.0897187248   0.1556672588
H   -1.9031983660  -1.7852293798  -1.7881637471
H   -0.7943094298  -0.4836990772  -2.1783351419
H    5.2130477050  -1.0194550338   0.5107797271
H    4.0553734478  -0.9743743659  -0.7993256713
H    4.9942260678   1.2265864488  -1.5685803113
H    6.1685907700   1.1761308914  -0.2579337932
H    6.2274098773  -0.0283464083  -1.5398718336
H   -3.0329352338   2.9876574453   0.2313504884
H   -4.2709433948   1.2293301440   1.7183380539
*