! 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   -2.5375392915  -0.3734836134   1.5135621507
F    0.1613150730   3.0107763238   1.6427560662
F    0.3403121159   4.4097846156   0.0048724580
F    6.6083311630  -1.6272835174  -1.5229206654
F    5.8627007584  -2.0644071199   0.4593961042
O   -2.7940355251   1.0457318243   1.3571381165
O   -2.9464012066  -1.0572731716   2.7186027460
O   -3.4781665469   1.6074469665  -1.7911984363
O   -1.4175410299   0.8669347921  -1.3351874048
O   -0.7937961546  -2.7632977819   1.4740136706
O    1.8162489950   2.8451644788   0.1541014456
O    5.1300163020  -0.3007458790  -0.6821901417
N   -0.8843824900  -0.5017252063   1.3382167226
N    1.0851550909  -1.6594846389   0.8999613914
N    1.4120180945   0.6194776882   0.5320775017
N    3.1019546251  -0.9692039436   0.1278560121
C   -3.2132117204  -1.2319586602   0.1175356319
C   -3.2619541711  -0.6140035347  -1.1331345734
C   -3.7641372277  -2.4872836564   0.3193398995
C   -3.8718721261  -1.2820843281  -2.1844647861
C   -4.3522949485  -3.1503784520  -0.7473930616
C   -4.4039164529  -2.5500307671  -1.9942506925
C   -2.6090502988   0.7009099967  -1.4085800098
C   -0.2456415269  -1.7070478546   1.2570394644
C    1.8830949226  -0.6173838798   0.5038578048
C    2.2364782683   1.5744370745   0.1360579540
C    3.8936251116   0.0032848432  -0.2690834694
C    3.5263067004   1.3386202997  -0.2945233335
C   -2.9753770716   2.9105314538  -2.1056995514
C    0.4789782849   3.1226594113   0.3396763745
C    5.5080207048  -1.6245113307  -0.7610726812
H   -3.7465216487  -2.9489062756   1.2962171490
H   -0.3682511484   0.3423440679   1.0797698285
H   -3.9194828127  -0.8214389419  -3.1625969089
H   -4.7743261134  -4.1341481318  -0.5953211651
H   -4.8647477696  -3.0641028525  -2.8268802206
H    1.5292629395  -2.5681982165   0.8620730617
H    4.1868775258   2.1253328731  -0.6277183355
H   -2.2197677433   2.8720477574  -2.8907383190
H   -2.5615425439   3.3922244724  -1.2185000749
H   -3.8312803858   3.4819538076  -2.4528960492
H   -0.1826011493   2.5023763040  -0.2649710509
H    4.7504146164  -2.2806333528  -1.1872571473
*