! 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   -1.8454587066  -1.1266659692  -0.7693996108
O   -0.4701604895  -0.9597011706   0.1200514023
O   -1.8084347295  -2.5256564915  -1.1102267304
O   -1.8552824757  -0.1149809350  -1.7931402657
N    1.9169009180   2.2938560516   0.0973589333
N   -0.2339248344   1.3165798548   0.2203940901
N   -3.0744896824  -0.8862866268   0.2636930136
N    0.0529124881   3.5946682089   0.3395181347
C    2.2772246821  -1.4536298944  -0.2123298635
C    2.4875158450  -2.1349707797   1.1424538862
C    1.6928687143  -0.0786143170  -0.0792658915
C    3.0220030622  -3.5593185291   1.0379371085
C    2.4601475020   1.0934764794  -0.0355582826
C    0.3329710791   0.1473355342   0.0717280246
C    4.4215288986  -3.6579190109   0.4479166781
C    0.5872147595   2.3677623961   0.2086710714
C    3.9498176914   1.0428382695  -0.1588685634
C   -1.3633702633   3.8765026580   0.2842226632
C   -3.2525696829  -1.8774616520   1.3208974674
C   -3.3969747828   0.4805868741   0.6574174064
C   -1.9533290939   3.7949426445  -1.1149580518
H    3.2244570687  -1.3909255937  -0.7503346020
H    1.6276820829  -2.0784690592  -0.8309048662
H    1.5361491303  -2.1515313646   1.6809279173
H    3.1696945215  -1.5319475615   1.7513804812
H    3.0256238269  -4.0026044077   2.0373835892
H    2.3289073578  -4.1630949886   0.4435164368
H    4.7843827899  -4.6867871976   0.4674282979
H    4.4586164101  -3.3271329880  -0.5911655088
H    5.1325234823  -3.0500452551   1.0121883846
H    4.2514814698   0.6753818032  -1.1417296486
H    4.3926797740   0.3744950078   0.5810945482
H    4.3753815089   2.0346912100  -0.0236220874
H    0.6943712013   4.3629180175   0.2312609905
H   -1.8911832616   3.1974545676   0.9545623620
H   -1.5006802501   4.8797510740   0.6871765118
H   -4.2685304950  -1.7779640654   1.6978870605
H   -2.5584930979  -1.7299284749   2.1517741089
H   -3.1431844561  -2.8872421936   0.9363833635
H   -2.7371786195   0.8544671375   1.4417958453
H   -3.3582283236   1.1526510963  -0.1941121699
H   -4.4192676809   0.4745147633   1.0313534586
H   -3.0159505325   4.0419972241  -1.0926461169
H   -1.8514716680   2.7930587630  -1.5319532215
H   -1.4627417333   4.4974825769  -1.7905969749
*