! 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    1.7185641737  -0.3901774823   1.6169664991
O    1.7556761436   0.9840027923   2.0585462322
O    1.9458717867  -1.4479128909   2.5730978426
O    1.3494580869   1.7723624602  -0.6539452143
O    2.8099946939   1.9692609302  -2.3391792534
O    0.6407197701  -2.6490901519   0.0858151928
O   -3.0984181362   2.2082077482   1.4038317723
O   -5.6596189513  -0.5391563488  -1.3228659461
N    3.7309226575  -1.6233399832   0.2045171539
N    0.2358278967  -0.5753480250   0.9079240025
N    4.4877540561  -1.5279840606  -0.8773874984
N   -1.4009634088  -1.7435242145  -0.2491380769
N   -2.2182093569   0.2732349580   0.5684911915
N   -3.5283596511  -1.1467928791  -0.7828223607
C    2.8414571089  -0.6131943902   0.2733941552
C    3.0462045042   0.1858294147  -0.8458768395
C    4.0927768368  -0.4517634430  -1.5198623057
C    3.9607991504  -2.7512278899   1.0903121966
C    2.3984821910   1.3977336448  -1.3574059096
C   -0.1221472735  -1.7216653093   0.2501628757
C    0.6465850868   2.9612022319  -1.0523677706
C   -2.4218285340  -0.8237545576  -0.1424390602
C   -0.4351924035   2.6576025926  -2.0610398187
C   -3.2403614792   1.1180704641   0.6736059985
C   -4.5296499646  -0.2827480873  -0.6932352081
C   -4.4520907393   0.8942503059   0.0438985970
C   -1.8880706056   2.4048762021   2.1279559173
C   -5.7576409319  -1.7252361676  -2.1069980993
H    4.5601136574  -0.1591151559  -2.4467118168
H   -0.4666676740   0.1718042299   1.0014930711
H    4.3230342855  -2.4213478055   2.0596807209
H    4.7227296139  -3.3607490153   0.6166826132
H    3.0574008113  -3.3399006387   1.2109515151
H    1.3468314041   3.7058020347  -1.4316017482
H    0.2211051234   3.3543318519  -0.1303154201
H   -1.1521917011   1.9333433181  -1.6736865853
H   -0.9809342582   3.5747627538  -2.2849818507
H   -0.0279414655   2.2752329316  -2.9971621610
H   -5.2802531691   1.5832871177   0.1226478046
H   -1.6879468876   1.5844721779   2.8178518491
H   -1.0347261234   2.5417637929   1.4627904649
H   -2.0298308774   3.3191744373   2.6977775853
H   -5.6330166025  -2.6224800992  -1.5007265114
H   -6.7589803401  -1.7147993719  -2.5293086452
H   -5.0273626632  -1.7340433863  -2.9163811479
H   -1.6289469863  -2.5762451498  -0.7770878933
*