! 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   -0.6655089802   1.5411092489  -1.7512153985
S    4.9818238672  -0.2507597236   0.3113911528
O   -0.1172463455   1.5174808364  -3.0877319014
O   -1.8425548557   2.3390110585  -1.4640708477
O   -1.5340868645   3.6540170028   1.4570709960
O    5.5361249374   0.4747010196   1.4447179105
O    5.6997554988  -1.3822177768  -0.2520806530
O   -1.6885867384   1.4209076866   1.4272709764
O    0.9080089575  -0.9596712539  -1.7546959421
O   -3.2769890598  -5.3165760174   1.3228376597
O   -4.9777727348  -1.0853474448   0.4652927642
N    4.8122082083   0.8376405847  -0.9065745280
N   -1.0966984975   0.0031816067  -1.2943085940
N   -0.6863221304  -2.2225038707  -0.7810024615
N   -1.9796346476  -3.7654768027   0.2671574765
N   -2.8419427369  -1.6110299306  -0.1566350516
C    0.6200800500   2.0035130951  -0.6197282519
C    2.9619416596   2.3444694901  -0.2087320987
C    4.3929106935   2.2078922970  -0.6599593804
C    1.9302895682   1.9556559182  -1.0576008768
C    0.2986791694   2.4666035164   0.6567503329
C    2.6474079983   2.8126838565   1.0580960273
C    1.3277226615   2.8885279281   1.4832170781
C   -1.0927445214   2.4423126618   1.2024173400
C    3.3682334785  -0.8389722595   0.7732855435
C   -0.2179433989  -1.0458680169  -1.3128771941
C   -1.8965065957  -2.5338375696  -0.1987059379
C   -2.8490717763   3.7713740477   2.0089790175
C   -3.1305110751  -4.0999828553   0.8324058943
C   -3.9940741193  -1.9622824296   0.4074276364
C   -4.2054742872  -3.2249064378   0.9358528528
C   -2.1847837833  -6.2277149825   1.2380796592
C   -4.7786993626   0.2188228266  -0.0747702071
H    5.0658081213   2.6620482889   0.0653240875
H    4.5438210467   2.7424990401  -1.5977725707
H    2.1556498504   1.6143489073  -2.0593940038
H    3.4366238810   3.1248634688   1.7305260906
H    1.1080252571   3.2560562057   2.4769918126
H    4.5257697928   0.4295834324  -1.7887986014
H   -2.0083412275  -0.1429975208  -0.8375049612
H    3.5066754854  -1.6232574730   1.5178196285
H    2.8632205965  -1.2496359709  -0.0989974157
H    2.7756162006  -0.0353507155   1.2061556720
H   -3.6002905412   3.3961599125   1.3132669599
H   -3.0091506243   4.8333805301   2.1704339939
H   -2.9336677609   3.2427833607   2.9584110293
H   -5.1409775171  -3.5087440403   1.3955203025
H   -1.3117103434  -5.8630966636   1.7796836807
H   -1.9064333129  -6.4301725824   0.2036896943
H   -2.5338084641  -7.1473620358   1.7005205024
H   -4.5561199575   0.1861550403  -1.1420783179
H   -5.7194228420   0.7434092898   0.0711278712
H   -3.9897631556   0.7535171815   0.4536517067
H   -0.0180264494  -2.9814291886  -0.7991501498
*