! 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   -1.6913587420  -1.7208389667  -0.1694923001
S   -3.6321098228   2.0683739122   0.2599493176
O   -2.2726880544  -2.7916717091   0.6085344867
O   -1.5164057484  -1.8860090336  -1.5948391184
O   -1.4598365924   2.7919768186  -1.3619808560
O   -0.8021830250  -1.0187812225   2.5595555286
O   -0.3725033425   0.8385384346  -1.4739027298
O    3.4125538415  -0.7691091105  -2.1114494352
N   -0.1718193885  -1.3803417989   0.4080880451
N    1.3255427583  -0.5415326798   1.9761031738
N    3.4450101844   0.2488710351   1.7089218814
N    2.3155139592  -0.6977598298  -0.1205852094
N    4.4908260035   0.1442525870  -0.3946227666
C   -2.6463615709  -0.2730605926   0.1795232413
C   -2.4142342836   0.9984975767  -0.2895244596
C   -3.8081673304  -0.3734342513   0.9769651239
C   -4.4387011741   0.8281934257   1.0966170572
C    0.0491373520  -0.9930514494   1.7011430037
C   -1.3034605460   1.5064762295  -1.1058891876
C    2.3951567126  -0.3282690544   1.1498226903
C    4.4708045356   0.4664652632   0.8904214062
C    3.3908492911  -0.4381826672  -0.8453305291
C    5.6869353583   1.0948631949   1.4702158137
C   -0.4315166740   3.4431443140  -2.1118217663
C    2.2718992963  -1.4125743165  -2.6832283516
H   -4.1601407923  -1.2825351791   1.4387489671
H    0.5806513095  -1.2316818821  -0.2761354078
H   -5.3440566800   1.0367569648   1.6463223249
H    6.3021771238   0.3247231530   1.9416427734
H    6.2866791167   1.5760591574   0.7015179183
H    5.4252267949   1.8172278499   2.2409088889
H   -0.3190341350   2.9975700324  -3.0998158971
H   -0.7496471155   4.4761240160  -2.2160887048
H    0.5215366258   3.4091503164  -1.5843804017
H    2.0575642734  -2.3600108763  -2.1886460062
H    2.5355516767  -1.6057396278  -3.7192681680
H    1.3941952368  -0.7680228926  -2.6536535371
H    1.4642469805  -0.2490803766   2.9353907299
*