! 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    1.2653458938  -0.6000444988   1.9528515678
O    2.2102190717  -1.6691377833   1.6250568915
O   -0.2327147983  -1.3778615375   1.8885321740
O   -3.1718108277  -3.6022750134   1.7106760052
O   -0.2549746760   1.7595097675   1.4278611077
O    1.5305527106   3.5015385453  -4.8913289594
O    3.3564915846  -0.4215662800  -3.2061382787
N   -2.7588833632  -1.9636516719   0.2081988744
N    1.1109341449   0.2267309474   0.4992171093
N   -0.7986975556  -0.4429404440   3.9087350594
N    0.4208887182   2.0959541173  -0.7046462392
N    0.9696384913   2.7959314676  -2.7958798931
N    1.8916507737   0.7973879616  -1.9500434163
C   -1.1655474563  -1.0947568066   2.8336428727
C   -2.4599969101  -1.5599338729   2.5987584811
C   -2.8199391193  -2.4572399321   1.4532941372
C   -3.3963926441  -1.3080317822   3.5890658043
C   -3.0342245924  -0.5837840604   4.7155537794
C   -1.7186030673  -0.1778001689   4.8301095993
C   -2.5225563731  -0.5781591644  -0.1233112407
C   -3.0298778729  -2.8166781850  -0.9288634159
C    0.3916744560   1.3836635424   0.4691391156
C    1.1312752904   1.8749413481  -1.8650500451
C    1.6482672930   2.6157480362  -3.9198778593
C    2.5727258926   0.6327376062  -3.0794960665
C    2.4914457176   1.5302962606  -4.1309576076
C    0.6778365414   4.6265450381  -4.6966590781
C    3.4649463995  -1.3372833278  -2.1189144231
H   -4.4114597081  -1.6657914786   3.4733621659
H    1.6406648142  -0.0623109546  -0.3321093147
H   -1.3811050218   0.3736388273   5.6991697561
H   -3.3344552860  -0.2094330169  -0.7532544298
H   -2.4886796495   0.0526571423   0.7596171009
H   -1.5915853682  -0.4657604563  -0.6820370347
H   -3.0321045307  -3.8625524734  -0.6392046822
H   -2.2597208115  -2.6704348578  -1.6878312432
H   -3.9976040851  -2.5766583914  -1.3753029118
H   -0.1381931118   2.9390886276  -0.6976232224
H    3.0458553522   1.3979774359  -5.0485739767
H    0.7432815455   5.2054855510  -5.6141952029
H    1.0071117754   5.2429924189  -3.8600038731
H   -0.3575719885   4.3261969835  -4.5350428751
H    3.8650928599  -0.8581443394  -1.2243200393
H    4.1639653991  -2.1016977618  -2.4478634088
H    2.5092299755  -1.8113793850  -1.8914030304
H   -3.7510490448  -0.3560315832   5.4911636356
*