! 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    0.0361603614  -2.7624086595  -0.0665720101
O   -0.5550767215  -3.2836330754  -1.2973110082
O   -1.2657796784  -1.8390282070   0.5064189754
O   -3.2438484144   1.2454144509   0.6769453737
O    2.7746695628  -2.0822119164   0.7446421354
O   -0.4111393580   2.0090389747  -2.8120467105
O    3.6415904389   4.0925199591  -1.9377382741
N   -4.1278308744  -0.8314419301   0.7987189594
N    0.9845097698  -1.4538344610  -0.5072566957
N   -0.0549324112  -1.4542622274   2.4056771825
N    2.8301925416  -0.0690898553  -0.2752049421
N    1.1775592044   0.9506152732  -1.5575239289
N    3.2354153040   2.0076820342  -1.1037883268
C   -1.1193504058  -1.1945625318   1.6865649444
C   -2.1103207444  -0.2807303878   2.0439255669
C   -3.2202817812   0.1008594175   1.1143792992
C   -1.9279647842   0.3906175439   3.2412394900
C   -0.8207825998   0.1071605439   4.0300662990
C    0.0911360383  -0.8204420657   3.5656623696
C   -4.2257189772  -2.1330459518   1.4208099378
C   -5.1498743220  -0.5409132103  -0.1841778328
C    2.2231001875  -1.2653456939   0.0404157042
C    2.3823800982   1.0041812442  -1.0140099391
C    0.7867547713   2.0107206839  -2.2577757793
C    2.8354212922   3.0551603906  -1.8097257484
C    1.5925665564   3.1230853839  -2.4292454954
C   -1.2748308292   0.8979541538  -2.5943886708
C    4.9182958283   4.0554931955  -1.3066585832
H   -2.6534615602   1.1269937964   3.5624479530
H    0.6103306289  -0.7039602440  -1.1084115513
H    0.9780383802  -1.0641499739   4.1372574212
H   -3.9600229152  -2.9278679362   0.7227125788
H   -3.5908199270  -2.2112968907   2.2985555036
H   -5.2521028661  -2.3002547462   1.7503200203
H   -4.8469927011   0.2766977658  -0.8312340506
H   -6.0960967175  -0.2746486669   0.2917721138
H   -5.3155233132  -1.4232918952  -0.8017719500
H    3.7593285489   0.0393545876   0.1099044900
H    1.2751606135   3.9843400357  -2.9986907364
H   -1.5191035229   0.7799416802  -1.5374573963
H   -0.8540937438  -0.0289443390  -2.9866620550
H   -2.1878564594   1.1231307247  -3.1391012691
H    5.3904315527   5.0042919198  -1.5473973474
H    5.5346171949   3.2416533847  -1.6883817969
H    4.8315607282   3.9629914511  -0.2239852144
H   -0.6648706495   0.6055320169   4.9757978716
*