! 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   -2.8978887780   0.5463552184   1.0744037266
O   -2.4777721962  -0.2051920225  -2.5880064917
N   -2.2028439791   0.6082553412  -0.4692425656
C    1.8433029547  -0.9421649633   0.7537090610
C    0.5991557545  -0.0586936967   0.7106459750
C    3.1495470834  -0.2249329939   0.4315370387
C    0.2820121142   0.4979756830  -0.6717826273
C    4.3649278300  -1.1311808491   0.5972956668
C   -0.9779500085   1.3505955574  -0.7258600442
C    5.6903265628  -0.4929172560   0.1912841306
C    6.0936757755   0.7009645512   1.0445576361
C   -2.8510603921  -0.1341023104  -1.4225879923
C   -4.0042505254  -0.7748840275  -0.8085751297
C   -4.1302499341  -0.4925448277   0.4977593892
H    1.7107427707  -1.7844213969   0.0657601597
H    1.9199618907  -1.3811843905   1.7536553647
H    0.7164096773   0.7707422990   1.4175040384
H   -0.2476177080  -0.6488021269   1.0724581272
H    3.2436745621   0.6523789475   1.0800497548
H    3.1286423892   0.1555374782  -0.5951436487
H    0.1968783912  -0.3172265786  -1.3961499360
H    1.1019259662   1.1318822297  -1.0200208504
H    4.2135598089  -2.0372582166   0.0012599423
H    4.4288468109  -1.4643433031   1.6395370449
H   -1.0805140830   1.8082717037  -1.7101416789
H   -0.9183430400   2.1711007318  -0.0081295043
H    6.4770766089  -1.2506882819   0.2473360019
H    5.6399451810  -0.1902417846  -0.8596851892
H    5.3931113522   1.5320058979   0.9495675973
H    6.1442957316   0.4333057104   2.1024854449
H    7.0769198873   1.0764640550   0.7561227750
H   -4.6758690208  -1.4100134033  -1.3658439892
H   -4.8931959091  -0.8407398333   1.1786900184
*