! 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   -1.7285097113  -0.5274817356  -1.9273097465
S   -3.6904197206   1.4288195228   1.3304878047
O   -2.4030320970  -1.7030519549  -2.4308587117
O   -1.3707646430   0.5342935482  -2.8398394976
O   -1.2717200579   2.8366649406   1.2809889455
O   -1.2282275894  -2.5573857849   0.1498184512
O   -0.2625739585   1.8638976869  -0.4657531316
O    5.1794374107  -1.1531856362   1.8434821826
N   -0.3052523541  -0.9763269621  -1.1981513750
N    0.9514361466  -2.0534335267   0.4359535553
N    2.1925352775  -0.3876779261  -0.6069226056
N    3.0646383993  -1.6476995702   1.1734709068
N    4.3524712704   0.0599893977   0.1780285646
C   -2.7230107321   0.0977872125  -0.6055754184
C   -2.4135595373   1.1488403396   0.2248800389
C   -3.9868382543  -0.4752254947  -0.3407208328
C   -4.6194252241   0.1602632442   0.6848952295
C   -0.2697938295  -1.9045680310  -0.1934091092
C   -1.1965620703   1.9723427386   0.2845238328
C    2.1055529631  -1.3301445770   0.3146246767
C    3.3384101328   0.2960195943  -0.6295284711
C    4.1605491030  -0.9261462357   1.0518637906
C    3.4540154780   1.3800218940  -1.6387234282
C   -0.1505068530   3.6972841666   1.4936112069
C    5.0740093521  -2.1844173581   2.8245225919
H   -4.4071665183  -1.3115413967  -0.8769800276
H    0.5313279884  -0.3909268724  -1.3470773008
H   -5.5937775190  -0.0669756997   1.0906900481
H    4.3543271866   1.9686176708  -1.4851114906
H    3.4835652870   0.9508432649  -2.6420803809
H    2.5801813840   2.0304675355  -1.5971633480
H    0.0488098335   4.3146987497   0.6180757552
H   -0.4209501180   4.3345600504   2.3303997690
H    0.7414644868   3.1248799187   1.7478254762
H    4.2644783996  -1.9872786828   3.5268444868
H    6.0213606456  -2.1793149152   3.3563293275
H    4.9237808410  -3.1605584852   2.3639285063
H    0.9560964542  -2.7534841453   1.1672158055
*