! 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   -0.4537396919   1.3034321155  -1.7817665592
S    5.1903231112  -0.0206453299   0.3086521965
O    0.2796836885   1.1144323810  -3.0133541254
O   -1.6577471980   2.1134029020  -1.7762683551
O   -1.7614944875   3.7524853664   1.1262953240
O    4.3859224278   0.2411120099   1.4936061525
O    6.6290548866  -0.1952098910   0.4605321240
O   -1.8974512013   1.5202447529   1.1792819133
O    1.0894721254  -1.1591311153  -1.2617957721
O   -3.5757650233  -5.2730922719   1.4428822389
O   -5.0752537834  -1.1299129171  -0.0140889644
N    4.8589884083   1.2025120503  -0.7627785415
N   -0.9524905300  -0.1704316895  -1.2028380921
N   -0.6428535215  -2.3321272436  -0.4187879793
N   -2.1064320703  -3.7993098114   0.5083986481
N   -2.8679389006  -1.6874376965  -0.2154564754
C    0.6585874966   1.9393895144  -0.5551886282
C    2.9160736452   2.4688245924   0.0727563978
C    4.3889905847   2.4748314995  -0.2296617189
C    2.0153420334   1.9013110453  -0.8223297166
C    0.1603999281   2.5567705637   0.5933482226
C    2.4271851639   3.0840368714   1.2140998871
C    1.0643120174   3.1408256505   1.4670468903
C   -1.2829708002   2.5354258030   0.9757693961
C    4.5612731996  -1.4482906802  -0.5258995168
C   -0.0903438834  -1.2098245043  -0.9869705338
C   -1.9358758764  -2.6056593649  -0.0282964069
C   -3.1202957925   3.8747813708   1.5573078502
C   -3.3393074298  -4.0967886425   0.8922028609
C   -4.1023359964  -2.0029891232   0.1650761312
C   -4.4105097322  -3.2237107473   0.7424096220
C   -2.4930540215  -6.1849283073   1.6064176620
C   -4.7758656815   0.1303982370  -0.6098003000
H    4.9507022450   2.8104835436   0.6454178916
H    4.5838575941   3.2076973763  -1.0137822970
H    2.3819760163   1.4383292604  -1.7280225880
H    3.1131120394   3.5301032459   1.9233596469
H    0.7113123545   3.6262413043   2.3673418034
H    5.5825160169   1.2962130719  -1.4670937001
H   -1.9230760222  -0.2725042310  -0.8760511817
H    3.4916196224  -1.3399218389  -0.6873115199
H    4.7570024212  -2.3169414208   0.1025789592
H    5.0732694528  -1.5696094611  -1.4788811711
H   -3.8049074219   3.4364490559   0.8300036022
H   -3.3126500244   4.9413807044   1.6330783426
H   -3.2747126300   3.4083820397   2.5309681402
H   -5.4133899737  -3.4784389116   1.0528602455
H   -2.9216242278  -7.0677021595   2.0738634366
H   -1.7158890794  -5.7781480434   2.2538403994
H   -2.0523533307  -6.4646206905   0.6492328248
H   -4.3577364490   0.0174569761  -1.6108272027
H   -5.7260260054   0.6531632594  -0.6837973281
H   -4.0979813054   0.7153411354   0.0119804444
H    0.0170697941  -3.0818886066  -0.2579506683
*