! 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
Cl  -1.3638782317  -0.6464287628   3.4467255381
Cl   4.1375425371   1.9181556608  -3.6810081407
Cl  -4.0162442795   3.4110275027   1.1347790351
S    1.6777391144  -2.8111798859   0.7576056254
N   -1.9322081180  -1.9135792166  -0.3605282187
N    0.3406633613  -0.5654102038   0.9647661081
N   -1.5964378531  -1.6037353458  -1.6138454443
N   -3.6639176772  -0.8793787944  -1.1494320342
C   -1.0095332377  -2.6072553054   0.4928749247
C    2.9864959466  -1.5885501122   1.0631201468
C    0.2503310303  -1.8030864936   0.7501827647
C    3.2628284010  -0.7126492769  -0.1219156997
C    3.7703423681  -1.2553021804  -1.2992682518
C    3.0323491871   0.6570365788  -0.0643211337
C   -0.7271308849   0.3185158157   1.0008946673
C    4.0414033733  -0.4554058363  -2.3969961688
C    3.3017541481   1.4742831042  -1.1524731115
C   -3.1665096207  -1.4734611339  -0.0951515200
C   -1.5698611663   0.4312948503   2.1071783024
C   -0.9148185282   1.2127386085  -0.0529000271
C    3.8021544200   0.9080799760  -2.3127132150
C   -2.5778174238   1.3800603935   2.1620531907
C   -1.9246542233   2.1550665520  -0.0244495041
C   -2.7516448629   2.2312551282   1.0852922231
C   -2.6634486779  -0.9841586239  -2.0482614060
H   -0.7651767370  -3.5709630089   0.0441358253
H   -1.5012530977  -2.8151415927   1.4445338129
H    3.8597416183  -2.1921824078   1.3174426924
H    2.7231544373  -1.0071048899   1.9459440026
H    3.9576751427  -2.3201987973  -1.3696199817
H    2.6347458008   1.0990178058   0.8394293554
H    4.4353950356  -0.8914007015  -3.3050387413
H    3.1167606425   2.5382855098  -1.0917241058
H   -3.6496616402  -1.6122338662   0.8595456116
H   -0.2562385847   1.1526260135  -0.9088605232
H   -3.2194661750   1.4439685615   3.0300577466
H   -2.0605044413   2.8247193653  -0.8624210811
H   -2.7270903582  -0.5947888114  -3.0523967680
*