! 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   -2.1255859907  -1.1457547639   0.7985744087
O   -1.8475850681   1.7682401157   1.1180471477
O   -1.7573195841  -0.8960054169   2.1775170485
O   -2.6831070080  -2.4358205926   0.4420721126
O    0.8350065983   3.2323141757   1.6264484897
O   -1.6065108108  -1.1734539259  -2.1081246308
O    5.1637268541  -0.9694112332  -2.3528800498
O    3.2863281689  -1.0286998249   1.7244818430
N   -0.6997868943  -0.9136091586  -0.0451366169
N    0.6362549858  -1.0131480354  -1.9544253927
N    1.9599860345  -0.9955428146  -0.0500149743
N    2.8950651617  -0.9972241840  -2.2097107913
N    4.2975902873  -1.0119842143  -0.3140546482
C   -3.2109472682   0.1022433968   0.1972992024
C   -2.9647880832   1.4588843398   0.4609671553
C   -4.3426403156  -0.3005852684  -0.4988308903
C   -3.8952274194   2.3947981386   0.0106756181
C   -1.6276150381   3.1219642297   1.5068619791
C   -5.2582440172   0.6389956708  -0.9357790761
C   -5.0258701672   1.9809591626  -0.6752640115
C   -0.3709359754   3.2217146610   2.3438601522
C   -0.6322824730  -1.0528227749  -1.4014784176
C    1.8682419432  -1.0024615919  -1.3672408903
C    1.2285251995   1.9908649217   1.0922285158
C    4.0765956765  -0.9929677785  -1.6246617912
C    3.2068791361  -1.0132329572   0.4188071361
C    5.0428874632  -0.9217049967  -3.7748547844
C    4.5768929672  -1.0687856046   2.3352512129
H   -4.5132507063  -1.3482922996  -0.7000294428
H   -3.7505197787   3.4509923480   0.1872981844
H    0.1743830334  -0.8806704348   0.4925486669
H   -2.4696846149   3.4723884797   2.1126608247
H   -1.5469826614   3.7683129575   0.6267879745
H   -6.1404636195   0.3245948263  -1.4751688093
H   -5.7341517785   2.7266976405  -1.0115938277
H   -0.4203315466   4.1796564754   2.8666697081
H   -0.3780889109   2.4358198744   3.1119861912
H    0.6425976446  -1.0504548962  -2.9658523511
H    0.6398229215   1.7044573494   0.2168865855
H    2.2691197247   2.0883772567   0.7804965866
H    1.1656719750   1.1884733353   1.8358084215
H    4.5395189383  -1.8063657514  -4.1632273898
H    6.0611792151  -0.8915645663  -4.1522198356
H    4.5106300067  -0.0284764272  -4.0999945476
H    5.1280870197  -1.9618358643   2.0432361720
H    4.3912501867  -1.0926656131   3.4052624333
H    5.1630215751  -0.1839160445   2.0893970477
*