! 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   -2.4986564737   0.3140836819   1.1794507855
O   -2.6820043309   0.0208131257  -2.5708644616
N   -2.2674383500  -0.3750433607  -0.3505316492
C    2.1854186198  -0.2273087416  -0.6087726842
C    0.6944573699  -0.3385188164  -0.9142497162
C    2.4943465280   0.2498337997   0.8072704221
C   -0.0226675539  -1.4040944200  -0.0960120793
C    3.9655236763   0.5784279445   1.0446903646
C   -1.4814858273  -1.5889107040  -0.4870057513
C    4.9011784967  -0.6222015113   0.9606056292
C    6.3433696692  -0.2644154162   1.2855517052
C   -2.7744053630   0.3565398233  -1.3965804162
C   -3.4178224620   1.5466836732  -0.8582542776
C   -3.3324055181   1.6356018525   0.4775235091
H    2.6347912100   0.4726656885  -1.3209942688
H    2.6615743724  -1.1949040352  -0.7966379214
H    0.5621759876  -0.5606130536  -1.9777679359
H    0.2251659776   0.6369966592  -0.7487393041
H    2.1760146852  -0.5003941923   1.5387012278
H    1.8954885051   1.1434174602   1.0142213118
H    0.0465868026  -1.1825780336   0.9733544467
H    0.4711066612  -2.3710528049  -0.2313660446
H    4.0703019888   1.0369963667   2.0336746702
H    4.2869262897   1.3401689179   0.3249778831
H   -1.9419649476  -2.3816121318   0.1066673972
H   -1.5617660278  -1.8874194450  -1.5320436552
H    4.5533150862  -1.3985865019   1.6500737066
H    4.8581991808  -1.0641280990  -0.0388146020
H    6.9974020638  -1.1357791009   1.2233154664
H    6.7331049233   0.4859786740   0.5942603093
H    6.4351931158   0.1425587465   2.2948620001
H   -3.9020417789   2.2745278987  -1.4914106731
H   -3.7228770368   2.4147255629   1.1159435385
*