! 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    1.4454585861   0.0524569124   1.8559906199
S    3.6191302177  -1.5745343635  -1.3914707619
O    1.8449454630   1.3923457580   2.2297794484
O    1.6181796996  -1.0329131373   2.7933535884
O   -5.0250164480  -1.1554530876  -1.1297622268
O    2.5181982386   2.7055336009  -1.6140803432
O   -0.4476387017  -1.9378752508   0.7455890570
O   -2.3292701838   1.8064631946   1.0492552766
O    0.7290366833   2.2008631546  -0.3781381905
N   -0.1833733761   0.1912167397   1.5011266452
N   -2.1433306571  -0.4538458162   0.4725111038
N   -3.9489531679   0.5822474747  -0.0805430634
N   -2.9213084314  -1.3823446596  -0.1783010710
C    2.2195885988  -0.3715641622   0.3375577652
C    2.8207497485  -1.5851221559   0.1279095742
C    2.4146317664   0.5656076684  -0.7336012189
C    3.1649610509   0.0301135468  -1.7329001640
C   -0.8755440123  -0.8245337057   0.9054073575
C    2.9123963735  -2.8192863833   0.9581973112
C   -2.7544742884   0.7848896556   0.5470044018
C   -3.9760502727  -0.7204871556  -0.4875579113
C    1.7897444187   1.9001057981  -0.8635830038
C   -4.9747285599   1.5800147596  -0.2863344510
C   -4.9950856623  -2.5221475073  -1.5541919758
C    1.9688261688   3.9905161202  -1.9142416900
H   -0.5658266223   1.1380822618   1.4934847457
H    3.4486879993   0.4909789411  -2.6666306528
H    1.9286118998  -3.1564783400   1.2748699258
H    3.3746319643  -3.6266426149   0.3922432681
H    3.5196738910  -2.6526404877   1.8467259260
H   -5.1168328931   1.7717485840  -1.3476021438
H   -4.6602649885   2.5011323863   0.1954024437
H   -5.9140906782   1.2589567058   0.1576280702
H   -4.9276677517  -3.1953754221  -0.6997882289
H   -4.1596708980  -2.7030673829  -2.2304729753
H   -5.9308473602  -2.6906124988  -2.0781277557
H    1.0389743097   3.9025690761  -2.4764275617
H    2.7120420823   4.4952220344  -2.5248979268
H    1.7927710291   4.5705358070  -1.0085806552
*