! 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   -2.5165271416   0.0542083667  -1.5562947669
F    0.4007487527   4.3503774411   0.8895745258
F    0.2772730737   3.3403721381  -1.0189991876
F    5.8495499055  -1.9404218105  -0.9347332665
F    6.5931645158  -1.9746718272   1.0947501465
O   -2.9480233269  -0.2841566918  -2.8930390559
O   -2.7572752057   1.3825350462  -1.0275620211
O   -3.2892882513   0.9102245719   2.3930536792
O   -1.3236958970   0.4586655994   1.4305840551
O   -0.7881277426  -2.2793508773  -2.1783167149
O    1.8558139957   2.8168522637   0.4684977093
O    5.1311838960  -0.4752843689   0.5776716876
N   -0.8639089032  -0.1286177508  -1.4550636727
N    1.0928983985  -1.3759053419  -1.3238642246
N    1.4371578551   0.7453140026  -0.4214904936
N    3.1066719391  -0.9135133333  -0.3856379802
C   -3.1912730432  -1.1419877874  -0.4326738311
C   -3.2090863756  -0.9073135501   0.9447653627
C   -3.7972087947  -2.2642103690  -0.9743531666
C   -3.8452539214  -1.8267932235   1.7668074238
C   -4.4100910641  -3.1829860614  -0.1351021951
C   -4.4331520316  -2.9642177467   1.2309935366
C   -2.4971571996   0.2357296218   1.5893133831
C   -0.2357024724  -1.3194948990  -1.6915845344
C    1.8961505479  -0.4688727548  -0.6821891185
C    2.2646372027   1.5718717928   0.1942390467
C    3.9022141728  -0.0697431374   0.2355650591
C    3.5472776691   1.2272052983   0.5690428635
C   -2.7094504169   1.9864855455   3.1375502580
C    0.5336121582   3.1624811549   0.2895648561
C    5.4958672125  -1.7854964408   0.3526918274
H   -3.8039523686  -2.4279215842  -2.0418892710
H   -0.3363132409   0.6086010935  -0.9814832351
H   -3.8694157239  -1.6684041615   2.8365113617
H   -4.8741426981  -4.0633289870  -0.5578108749
H   -4.9141405974  -3.6755336133   1.8883263264
H    1.5291397112  -2.2699959170  -1.5113591794
H    4.2125029824   1.9078540301   1.0788401072
H   -1.8738627215   1.6456710272   3.7485119585
H   -3.5000386701   2.3611519718   3.7813813907
H   -2.3778189592   2.7865367270   2.4752334613
H   -0.1701391163   2.4466167944   0.7160863233
H    4.7308397149  -2.5130284040   0.6188774208
*