! 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   -1.7297717370  -1.7832293638  -0.0259417060
S   -3.5685296411   2.0602311490   0.3644292375
O   -1.4562870031  -2.2447221165   1.3161226227
O   -2.3782923447  -2.6679456597  -0.9679398890
O   -1.1317789529   2.5225149728   1.6811307750
O   -1.0538770423  -0.5188470556  -2.6021888217
O   -0.2814581890   0.4512462967   1.6849454380
O    3.5514554970  -1.1681406423   1.6590150570
N   -0.2545648353  -1.3196615653  -0.6338272093
N    1.1040113705  -0.1106821697  -2.0864607552
N    3.2220548727   0.6780402929  -1.8217654725
N    2.2728699919  -0.6914049426  -0.1631804578
N    4.4475744457   0.1531092192   0.1138899220
C   -2.6814904642  -0.2930106887  -0.0009032315
C   -2.3478169780   0.8885334022   0.6189609444
C   -3.9232602072  -0.2429782820  -0.6719216300
C   -4.5143233023   0.9775805323  -0.5406179377
C   -0.1382502079  -0.6533189119  -1.8246237929
C   -1.1421915044   1.2366377311   1.3845871335
C    2.2347458856  -0.0477631358  -1.3196803293
C    4.3082772909   0.7528074184  -1.0612964414
C    3.4062670187  -0.5588768085   0.5092209345
C    5.4431900113   1.5835495135  -1.5428762786
C   -0.0106807477   3.0187313225   2.4191288482
C    2.4923718441  -1.9886196696   2.1547845182
H   -4.3593140612  -1.0610454621  -1.2237005779
H    0.5475501236  -1.3145708563   0.0069307391
H   -5.4648459950   1.2869905405  -0.9481020945
H    5.3092429821   1.8766233991  -2.5807774031
H    5.5178682199   2.4878560171  -0.9353280501
H    6.3852502300   1.0476249458  -1.4336100237
H   -0.1751318675   4.0868818502   2.5236537722
H    0.0447255839   2.5618047908   3.4067354982
H    0.9219370102   2.8464635501   1.8825588597
H    1.6021407952  -1.4006377014   2.3760918140
H    2.8681481913  -2.4231044930   3.0768265393
H    2.2465239905  -2.7901649436   1.4579857399
H    1.1565847891   0.3886186516  -2.9657953601
*