! 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   -2.0640022608   0.7649645249  -1.3422834917
O   -2.7427091807   1.9416211674  -1.8293936478
O   -1.9500454444  -0.4006392717  -2.1889360729
O   -1.0702019999   2.7909152077   0.5252318906
O    3.0136822582  -1.1830994559  -2.1172776159
O    5.4681244455   1.0936542573   1.0968930322
N   -3.8250438862   0.9131571488   0.7859948542
N   -0.5068187550   1.1415063244  -0.9283060543
N   -4.2194524897   0.2627943512   1.8645891117
N   -1.5474379184  -3.0494408717   1.3322813977
N   -0.3834468362  -1.7224760196   0.0248744587
N   -0.4302271178  -3.5899735118   0.9308480234
N    1.0920343943   2.1533948579   0.4170841939
N    0.2765250153  -2.8241381770   0.1536878380
N    2.0338061386   0.4705285668  -0.8814032245
N    3.2784761328   1.6325880656   0.7498039202
C   -2.8025458624   0.2744645394   0.1771264477
C   -2.5242464123  -0.8609608780   0.9230968857
C   -3.4536484112  -0.8041001474   1.9673233272
C   -1.5021615641  -1.8677572539   0.7482222399
C   -4.5024296066   2.1468243756   0.4349456896
C   -0.2229462468   2.0787347186   0.0307572595
C    2.1775428726   1.3760956902   0.0689267043
C   -0.0255322347  -4.9270870119   1.2958856835
C    3.0995497913  -0.2688051350  -1.1705570063
C    4.3343689158   0.8894813005   0.4514970390
C    4.3106673623  -0.1064266969  -0.5177463861
C    1.8007830100  -1.3060491062  -2.8572740118
C    5.5186507758   2.1130188170   2.0905014162
H   -3.5759690058  -1.4955153286   2.7863212217
H    0.2396197818   0.4795576287  -1.1877236332
H   -5.1989387559   2.3582074605   1.2392192779
H   -5.0554468743   2.0388688312  -0.4942231647
H   -3.7948106228   2.9650646045   0.3511467152
H    0.0155188984  -5.0127110320   2.3782640342
H    0.9571319090  -5.1113439032   0.8753234273
H   -0.7362317811  -5.6466462927   0.8970192117
H    5.1785399282  -0.7046502294  -0.7540666771
H    0.9709211342  -1.6186411884  -2.2247475247
H    1.9883664638  -2.0776107869  -3.5996180289
H    1.5461853085  -0.3775761820  -3.3697683521
H    4.8181946361   1.9211629115   2.9035834717
H    5.3170485480   3.0982035479   1.6694140433
H    6.5329092839   2.0923111248   2.4806498277
H    1.2750522247   2.8386959523   1.1384027569
*