! 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    1.7769031688   0.7817225108   1.8420141219
O    1.8850970685   2.1628758091   1.4358295875
O    2.0339968626   0.3704296110   3.1982634858
O    0.1054244582  -1.2367203391  -1.3602390548
O    0.3682149863  -1.7965821403   2.0229485007
O   -5.6673027053  -0.3598126538  -0.7175121685
O   -2.6251574358   3.1349618101  -0.4266416657
N    2.7688405134  -0.1092348511   0.8883259221
N    1.7086403693  -2.7550776010  -0.8530160770
N    0.2104949674   0.3891695053   1.4406877578
N   -1.6034990978  -1.0418190516   1.2216348505
N   -3.6332182405  -0.7045997162   0.2567861271
N   -2.0906279480   1.0732117767   0.3941831879
C    2.9612712178   0.2192527861  -0.4788968301
C    2.3209113536  -0.4864710367  -1.4963158605
C    1.2842147826  -1.5353316333  -1.2174439893
C    3.8335218881   1.2551023459  -0.7934607144
C    2.5620866173  -0.1399802021  -2.8216110024
C    4.0645949553   1.5946450728  -2.1156223297
C    3.4317457374   0.8926831406  -3.1320002272
C    0.7606059694  -3.8045225015  -0.5471143516
C    3.0963509394  -3.1448403310  -0.7430088389
C   -0.2897442598  -0.8736211612   1.5886664944
C   -2.4710779158  -0.1772029904   0.5965125889
C   -4.4901460081   0.1076483515  -0.3436272629
C   -2.9612521597   1.8771954389  -0.2055190253
C   -4.2132439476   1.4443173976  -0.6083186087
C   -5.9709815605  -1.7302656581  -0.4766067270
C   -1.3390663399   3.5877877536  -0.0124503308
H    2.8560272714  -1.0773360961   1.1791072924
H    4.3393948038   1.7829611473   0.0033939446
H    2.0663758766  -0.6841799841  -3.6156136398
H    4.7461999563   2.4007614152  -2.3517910871
H    3.6144998792   1.1486515022  -4.1671616067
H   -0.3931151156   1.0949569922   0.9978839611
H   -0.2580101672  -3.4369527787  -0.6176822567
H    0.9266778067  -4.1818949035   0.4628735500
H    0.8796003497  -4.6346192392  -1.2468198917
H    3.2789586107  -4.0387025774  -1.3420152625
H    3.7674229751  -2.3706151924  -1.1035544701
H    3.3582270615  -3.3809805235   0.2911218093
H   -4.9218298300   2.0967990834  -1.0971398527
H   -5.2756708855  -2.3947511083  -0.9902122889
H   -6.9707984159  -1.8832314859  -0.8747586865
H   -5.9699698701  -1.9643434995   0.5881679640
H   -1.2059479271   3.4970788965   1.0663150502
H   -1.2960427233   4.6395664257  -0.2830892059
H   -0.5381094423   3.0600686141  -0.5322169969
H   -1.9460442590  -1.9877538507   1.3221311675
*