! 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   -1.0900777390   2.0983866050  -0.3597686361
O   -1.5701411172  -1.0186977256  -2.5199359192
O   -1.7729231357   2.4655697595   0.8555265294
O   -0.3883071317   3.0807199573  -1.1525276939
O   -1.1876182887  -0.5411623212   1.0256649194
O    4.3789300161   2.0567383135  -0.3085691708
O    5.3422947237  -1.4576195554   2.5643274461
N   -2.1658844778   1.3542018402  -1.3474156447
N    0.1187523908   0.9923982829  -0.0172074741
N    1.0503068707  -0.7390189650   1.2225705313
N    2.7071336385   0.6830744358   0.4245993893
N    3.1929120954  -1.1065233106   1.8826376499
C   -2.1089203761  -2.9434253967  -1.2856953929
C   -0.7238543201  -3.5274035349  -1.4244511724
C   -1.7753653428  -3.9411134413  -2.3760501562
C   -2.2952243770  -1.5330846374  -1.6824971996
C   -3.3865634913  -0.7542625693  -1.0415321790
C   -3.2871404504   0.6358673258  -0.8716159803
C   -4.5400685786  -1.3995483524  -0.6009762166
C   -4.3179196573   1.3363426559  -0.2616349147
C   -5.5673654390  -0.6987053471   0.0080786055
C   -5.4479800939   0.6705412830   0.1862495053
C   -0.0852201629  -0.1126917536   0.7620594203
C    2.3738127032  -0.3597655969   1.1657255098
C    3.9933163665   1.0196112807   0.4102804496
C    4.4715398650  -0.7597490286   1.8589680835
C    4.9505559695   0.3195993718   1.1253655767
C    3.4040290588   2.7925111841  -1.0430197674
C    4.8756299568  -2.5514297669   3.3486308981
H   -2.7010337847  -3.3070913235  -0.4582061442
H    0.0569897712  -2.8650353217  -1.7754541780
H   -0.4216159340  -4.2211716362  -0.6514267541
H   -2.2138053040  -4.9252115808  -2.2768175548
H   -1.7305744795  -3.5629295314  -3.3894907907
H   -4.6486482781  -2.4663939976  -0.7439044544
H   -4.2476042329   2.4095071501  -0.1541519548
H   -1.7227833900   0.9373598330  -2.1641282343
H   -6.4550931025  -1.2199973977   0.3397415047
H   -6.2435811733   1.2304894643   0.6594866373
H    0.8681875966  -1.5568709541   1.7895004511
H    5.9949223557   0.5954761519   1.1166291253
H    3.9540913029   3.5788269550  -1.5532914923
H    2.6647393009   3.2519700827  -0.3857096959
H    2.9050686892   2.1716186165  -1.7879099390
H    5.7548664685  -2.9488462322   3.8491352074
H    4.4319339870  -3.3321988774   2.7305609313
H    4.1510758170  -2.2321984238   4.0980666845
H    1.0902794467   1.2868617814  -0.1808653505
*