! 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   -1.9816089092   1.3748611332   0.5478769011
F    1.6422264510  -1.3999834796  -1.5272070730
F    1.5255815653  -2.5146056743   0.3065047880
F    1.1024759910  -3.4861779812  -1.5686822883
O   -2.0439402566   2.3299950313  -0.5374847546
O   -2.9603635796   1.3814359606   1.6101555979
O   -4.5542542178   0.6270990659  -0.6593947121
O   -5.3082694116  -1.2487190244   0.3094620877
O   -0.6538437309   0.0178444844   2.8509407780
O    2.5580612589   2.7812245756  -1.7730292707
O    5.5261283421  -0.1966335933   0.1941355834
N   -0.6837573222  -0.7297074551  -0.3196946259
N   -0.4550459788   1.5480844740   1.1682413376
N    1.4017270226   0.4284762541   2.0196085476
N    1.9634205367   1.6443763186   0.1172875298
N    3.4686364364   0.1338725582   1.1215069034
C   -1.9051292050  -0.3043888107  -0.1306647823
C   -3.0364827071  -1.0831509369  -0.3510112212
C   -0.4926363728  -1.9678915354  -0.7389649255
C   -2.8231872242  -2.3925964109  -0.7537015109
C   -1.5313377477  -2.8516783031  -0.9605067187
C   -4.4308382664  -0.5890755677  -0.1800061178
C    0.9570706864  -2.3487976382  -0.8908285982
C    0.0431966718   0.6198587207   2.0684433878
C    2.3128976312   0.7620628039   1.0370767220
C    2.8604778982   1.9132205999  -0.8262960944
C    4.3549855697   0.4117701408   0.1765780496
C    4.1093347861   1.3160257030  -0.8504160509
C   -5.8032853338   1.2985245478  -0.4722389816
C    1.2642530602   3.3788184686  -1.7776850727
C    5.7788400679  -1.1688159000   1.2050367154
H   -3.6629430918  -3.0533189634  -0.9212188109
H   -1.3626933482  -3.8701167736  -1.2782758147
H    1.7470292023  -0.2319626986   2.7040225280
H    4.8374800941   1.5327007864  -1.6183878239
H   -6.0419582702   1.3960794476   0.5866482812
H   -5.6763215772   2.2850079087  -0.9082343103
H   -6.6099927778   0.7751596895  -0.9846912639
H    1.0719155985   3.9404313702  -0.8629146363
H    0.4787213111   2.6375122133  -1.9303576353
H    1.2624471611   4.0674399314  -2.6185220477
H    5.0665003531  -1.9928031528   1.1573964370
H    6.7778508158  -1.5468845251   1.0041983287
H    5.7546069765  -0.7311551040   2.2030934103
H    0.2453068059   1.9107475027   0.5001731689
*