! 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   -1.7196049209  -1.7596403133  -0.0301767238
S   -3.5776948497   2.0938031714   0.0477028671
O   -2.3174350238  -2.7370850029   0.8520772679
O   -1.5351968331  -2.0782832223  -1.4279628194
O   -1.3021847527   2.6623589540  -1.4896296568
O   -0.8665990501  -0.7803086542   2.6167042550
O   -0.3643431882   0.6322592451  -1.5931941538
O    3.4276563501  -0.9693372192  -1.9930061470
N   -0.2033072409  -1.3687951278   0.5265960661
N    1.2642056134  -0.3455090806   2.0143598674
N    3.3668605641   0.4640839502   1.6904376569
N    2.2934580308  -0.7117314864  -0.0376198387
N    4.4471896940   0.1642572718  -0.3759484939
C   -2.6590682048  -0.2731632254   0.1584208308
C   -2.3777382593   0.9551730504  -0.3920644113
C   -3.8453097725  -0.2862129474   0.9251929634
C   -4.4459223097   0.9364999344   0.9392842269
C   -0.0023285209  -0.8405921110   1.7731731269
C   -1.2384750526   1.3712414543  -1.2219232801
C    2.3420549635  -0.1991844027   1.1842488095
C    4.3983090880   0.6238604354   0.8651247668
C    3.3722021398  -0.5000622764  -0.7724058660
C    5.5608162825   1.3990622589   1.3729427257
C   -0.2471759947   3.2240000338  -2.2751077864
C    2.3323709296  -1.7360944820  -2.4961703377
H   -4.2354790392  -1.1494115136   1.4412682182
H    0.5581426746  -1.2977217494  -0.1591212997
H   -5.3615229679   1.2065707377   1.4434488437
H    5.3090011027   2.4617218005   1.3913797736
H    5.8032354775   1.1103147484   2.3946067554
H    6.4329502549   1.2666804232   0.7380706247
H   -0.4794871584   4.2804214809  -2.3703269621
H    0.7169007823   3.1081044701  -1.7803970799
H   -0.2072793738   2.7709190793  -3.2652676132
H    2.1620138900  -2.6296276158  -1.8955371141
H    2.6218854554  -2.0339470837  -3.4999604477
H    1.4199181701  -1.1431668192  -2.5500586759
H    1.3806170072   0.0539482237   2.9373311426
*