! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.9136963149  -0.3585434172   1.4655671098
S   -1.9664637364  -1.4461736798  -0.2588196031
O   -1.7538637845  -1.7410928237  -1.6599276301
O   -2.7304100370  -2.3474701862   0.5681062831
O   -1.0203999443  -0.5026440248   2.3916924797
O    3.1577866374  -2.1237990082  -2.0012809031
O    5.7149359761  -0.4732499148   1.5015690020
N   -2.1127550345   1.2563601590  -0.5957350067
N   -0.9879296944   1.3154116094  -1.2889652732
N   -3.9430385680   1.8896203308   0.4934845317
N   -0.4304638109  -1.2534245679   0.3326506140
N    1.1781034111  -0.6416304268   1.8856121733
N    2.1507270620  -1.3957422470  -0.0866159975
N    3.4437816259  -0.5620995610   1.6996957153
C   -2.6738731673   0.1217731703  -0.0737450088
C   -0.6043129202   2.5081196964  -1.6547727907
C    0.6945268234   2.5914116344  -2.4001361149
C   -2.9090115423   2.3057035644  -0.2267062042
C    1.8694200138   2.0156249945  -1.6091162483
C   -1.3504832304   3.6775630661  -1.3458348617
C   -2.5071656002   3.5852932986  -0.6357790428
C   -3.7959954894   0.5737055351   0.5966158504
C    2.0817896990   2.6894701013  -0.2621653512
C   -0.1590434136  -0.7909969437   1.5919857062
C    2.3005420922  -0.8868707065   1.1250622609
C    3.2582240194  -1.6133444837  -0.7889839997
C    4.5396732201  -0.7798176866   0.9868938995
C    4.5169273137  -1.3191060773  -0.2945112207
C    1.8673948575  -2.4444223557  -2.5149047236
C    5.7689298118   0.1040276665   2.8029216941
H    0.5956423904   2.0566250535  -3.3478955939
H    0.8922520783   3.6350409216  -2.6505253449
H    2.7698933595   2.1162402061  -2.2184775406
H    1.7125968058   0.9447060368  -1.4683661987
H   -0.9844387010   4.6383939777  -1.6784644589
H   -3.1035539174   4.4472788771  -0.3732302447
H    2.1958097123   3.7701944884  -0.3681270321
H    1.2491946395   2.5142006777   0.4212746741
H    2.9825971211   2.3151945527   0.2261132772
H    1.3616469468  -0.2659558937   2.8067146821
H    5.4170145076  -1.4943089943  -0.8646455744
H    2.0409678249  -2.8736017110  -3.4974738612
H    1.2440477006  -1.5566549556  -2.6283481056
H    1.3556848228  -3.1805400406  -1.8952358186
H    5.3591925638  -0.5647814143   3.5586815203
H    5.2420933679   1.0569156989   2.8424400485
H    6.8236539579   0.2697660681   3.0057792272
H    0.3653143058  -1.4474896367  -0.2909031703
*