! 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   -2.0926150433   0.8776803413  -1.3514926005
O   -2.7781990476   2.0805804312  -1.7586576253
O   -2.0020357657  -0.2380183973  -2.2648305624
O   -1.0712624245   2.8100894084   0.5900772477
O    5.3518971029   0.7961199750   1.2967217932
O    2.9538605995  -1.1412159694  -2.1720922151
N   -3.8120023453   0.9043118627   0.8148585830
N   -0.5256401929   1.2303137308  -0.9457268153
N   -4.1686221542   0.2085113322   1.8781054538
N   -1.4109131508  -2.9986977149   1.2423997565
N   -0.3873043338  -1.6805730308  -0.1843358490
N   -0.3118404559  -3.5207413890   0.7728393165
N    1.0790310768   2.1379711258   0.4692699623
N    0.3125883282  -2.7593972728  -0.0754982260
N    3.2168418863   1.4808634902   0.8731994522
N    2.0029392435   0.4965437877  -0.8926857689
C   -2.7947318299   0.3063151254   0.1579007782
C   -2.4787191692  -0.8508568937   0.8548495509
C   -3.3825854460  -0.8472533557   1.9232342146
C   -1.4438813239  -1.8333150394   0.6254062644
C   -4.5160065642   2.1392093209   0.5270897433
C   -0.2326197859   2.1094056816   0.0654124843
C    2.1422762198   1.3293535465   0.1223740888
C    0.1566622353  -4.8355902638   1.1420644066
C    4.2456704550   0.6978526432   0.5823195395
C    3.0394714281  -0.2876189490  -1.1703905782
C    4.2198863428  -0.2356394527  -0.4470906173
C    5.3960247566   1.7322283245   2.3693674738
C    1.7962533989  -1.1249219165  -3.0042887509
H   -3.4738340396  -1.5700295343   2.7187921175
H    0.2123745759   0.5715030016  -1.2356905163
H   -5.2074312216   2.3010249074   1.3470304879
H   -5.0768229809   2.0631857086  -0.4004526663
H   -3.8247069076   2.9739897092   0.4733867039
H    0.2449125909  -4.8993842509   2.2229389196
H    1.1275483501  -4.9919467769   0.6843736935
H   -0.5423652079  -5.5880423724   0.7854762812
H    5.0642914002  -0.8699115459  -0.6742486678
H    5.2737475718   2.7568707638   2.0176968098
H    6.3818901702   1.6226811664   2.8137832009
H    4.6378497933   1.5195280579   3.1234042996
H    1.6627297775  -0.1547614595  -3.4846290708
H    0.8931922981  -1.3906312172  -2.4560484666
H    1.9764907016  -1.8745739440  -3.7703979602
H    1.2626590984   2.7731926287   1.2349369711
*