! 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   -0.8503596256  -1.2223782929  -0.0000470764
O    4.1002826580  -0.7351449042   0.0005705030
N   -0.9952582807   1.3031881951   0.0005147286
N    1.8256960171  -0.8176498499   0.0007585757
N    0.3224945228   1.0257217035   0.0008043331
N    2.9712329841   1.2245346507  -0.0007518013
C   -3.2578728373   0.2880996056  -0.0004131113
C   -1.7546971125   0.2677887511   0.0001320891
C   -3.7444582370   1.7360515709  -0.0006690744
C   -3.7736135813  -0.4275870651   1.2526019147
C   -3.7726946461  -0.4280070601  -1.2535953535
C    0.5858737316  -0.2458913195   0.0006559382
C    1.8791046703  -2.2722436385   0.0004119120
C    3.0531050492  -0.1066554888   0.0003602326
C    4.1280407710   2.0849054709  -0.0006393291
H   -4.8355114489   1.7522709548  -0.0001637357
H   -3.4036999104   2.2800783784   0.8805781299
H   -3.4044925191   2.2798751602  -0.8823623622
H   -3.4038032312   0.0446351644   2.1641165644
H   -4.8642154929  -0.3955481528   1.2781344929
H   -3.4812913259  -1.4795052248   1.2775715715
H   -3.4027511057   0.0443727861  -2.1649607728
H   -3.4798719073  -1.4798374523  -1.2784666067
H   -4.8632904596  -0.3962813405  -1.2795282101
H    1.4001580011  -2.6806930039  -0.8907371537
H    1.4004376023  -2.6814471738   0.8914147808
H    2.9123979811  -2.5956827795   0.0001979517
H    2.0511075191   1.6545759653  -0.0001946025
H    4.1303288942   2.7228834964   0.8838180167
H    4.1278290210   2.7263811903  -0.8825389217
H    5.0436385940   1.5020886270  -0.0032204492
*