! 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   -0.2539766079   1.0239085569  -1.6408046380
S    5.7111641451   0.2562325987  -0.4889274650
O    0.6861017833   0.7209672641  -2.6959644591
O   -1.4318098897   1.8212386597  -1.9279662042
O   -1.9922114162   3.7609476076   0.6213774152
O    5.9427842402  -0.2287985803   0.8640845602
O    6.8398179271   0.4951877428  -1.3748264325
O   -2.2357688720   1.5688161343   1.0002206476
O    1.1422538182  -1.3481607480  -0.5555901600
O   -3.9868052060  -5.0275396168   1.9199556543
O   -5.1417941410  -1.1675815197  -0.3816402286
N    4.8589964274   1.6566902581  -0.3982805987
N   -0.8653032924  -0.3880333904  -1.0139602150
N   -0.7309844075  -2.4221647212   0.0940107440
N   -2.3549712366  -3.7249616896   1.0000375597
N   -2.9447003151  -1.7566247380  -0.1586331937
C    0.6269536341   1.7711877972  -0.2956053424
C    2.7408918275   2.2755693731   0.7246712069
C    4.2428745866   2.1596192777   0.8055205740
C    2.0100160545   1.6847487237  -0.2942047833
C   -0.0595089763   2.4731310084   0.6903153009
C    2.0608891535   2.9811176944   1.7110169470
C    0.6810874097   3.0908752261   1.6895083013
C   -1.5503722661   2.5308332859   0.7691184411
C    4.6327637619  -0.8965151162  -1.2977425102
C   -0.0682624852  -1.3768812846  -0.5038499035
C   -2.0747604279  -2.6319443644   0.3153584326
C   -3.4054221210   3.9673419101   0.7053760830
C   -3.6387693889  -3.9548238927   1.2337022611
C   -4.2298520728  -2.0030233978   0.0775658432
C   -4.6521636993  -3.1139641475   0.7886104672
C   -2.9666652026  -5.8999135987   2.3976292679
C   -4.7246385901  -0.0213044790  -1.1193158207
H    4.4993760188   1.5099638869   1.6434587918
H    4.6701208005   3.1349190980   1.0461174570
H    2.5202625963   1.1646466636  -1.0916061464
H    2.6137534653   3.4591299715   2.5107242523
H    0.1789642379   3.6508323329   2.4675228640
H    5.0788511911   2.3259678661  -1.1243369623
H   -1.8803129356  -0.4613588807  -0.8534060274
H    3.7332632611  -1.0472179498  -0.7053888040
H    5.1633011067  -1.8433531779  -1.3969026842
H    4.3756260973  -0.5222286228  -2.2866565750
H   -3.7935162550   3.6797120265   1.6820692624
H   -3.9302571971   3.4149281726  -0.0740633505
H   -3.5587158016   5.0317551205   0.5540951591
H   -5.6960977544  -3.3115805366   0.9835899997
H   -2.3934761678  -6.3378535849   1.5802427879
H   -3.4851414553  -6.6905105524   2.9338448317
H   -2.2861702581  -5.3908930122   3.0804584208
H   -4.1143290340   0.6453695195  -0.5105429457
H   -4.1842472316  -0.2974596900  -2.0255653433
H   -5.6386946031   0.4958032078  -1.3995249293
H   -0.1221941358  -3.1350993193   0.4741503604
*