! 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   -1.6692243425  -1.4070054107   0.0041380268
O   -0.4827038627  -0.8589845735   1.0071456057
O   -1.6532475092  -2.8216892842   0.2800941412
O   -1.4065682955  -0.9100270700  -1.3221222854
N    1.9131352228   2.2656102882   0.1270159024
N   -0.2364501113   1.2960821895   0.2826080137
N   -3.0655543689  -0.7997241471   0.5606326874
N    0.0470287756   3.4631906574  -0.4330768092
C    2.2868840892  -1.3278614307   1.2564394913
C    2.2391402013  -2.4235732796   0.1858762350
C    1.7005301894  -0.0104755148   0.8311987409
C    2.9313867351  -2.0617561646  -1.1205262585
C    2.4610497009   1.1326031349   0.5401985146
C    0.3370484974   0.1877664104   0.6741062516
C    2.8534875992  -3.1829105543  -2.1455088195
C    0.5845435749   2.3074753387  -0.0034195761
C    3.9510427480   1.1312452194   0.6756513893
C   -1.3363088681   3.6197673349  -0.8218477189
C   -3.4959418319  -1.2335536460   1.8865985590
C   -3.4208742008   0.5775145270   0.2395034190
C   -1.6684676980   3.0078749193  -2.1736987704
H    1.7735462899  -1.6902310088   2.1505750907
H    3.3248577723  -1.1782502402   1.5583113192
H    1.2021058572  -2.7013968114  -0.0188278726
H    2.7052465413  -3.3203800607   0.6054635209
H    2.4796982056  -1.1585834375  -1.5417249795
H    3.9807682606  -1.8180976882  -0.9254907195
H    3.3293088206  -4.0948968889  -1.7787762965
H    1.8167341081  -3.4285539201  -2.3856205846
H    3.3480124781  -2.9080148211  -3.0784473072
H    4.4098701455   0.3599071470   0.0557977054
H    4.2566863871   0.9361646180   1.7051638167
H    4.3575690664   2.0949498290   0.3774312030
H    0.7042344249   4.1628154915  -0.7369450698
H   -1.9743516891   3.1941290443  -0.0474790315
H   -1.5416288497   4.6900025848  -0.8383358094
H   -2.9855703431  -0.6894363134   2.6847140590
H   -3.3435157655  -2.3000391297   2.0230243908
H   -4.5639947084  -1.0408135563   1.9649251607
H   -3.1311905759   0.8309273731  -0.7747858393
H   -4.5045969152   0.6550130311   0.3080058785
H   -2.9703484648   1.2896281634   0.9314672233
H   -1.0771112004   3.4650482620  -2.9686775353
H   -2.7216500004   3.1650454937  -2.4123392628
H   -1.4785573560   1.9343482570  -2.1851285449
*