! 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   0.0141843036  -0.2658458252  -2.7768869980
S   -1.5207132706  -0.8002467181   0.2605183569
O   -1.8110738584  -1.9452522863  -0.5753990474
O   -2.2608058717  -0.5732150441   1.4748792213
O    0.3336676374   1.0752487702   1.5589082941
O    2.5337989822  -4.2933633357  -0.8136313607
O    6.3044059079  -2.0576438298   0.7155309241
N   -2.1582808510   1.8337254761  -0.4200707063
N   -2.8933248528   2.1123539702   0.6459473282
N   -1.1086707919   2.0984664926  -2.3696368846
N    0.1005431244  -0.9579725999   0.5813791852
N    2.1837524077  -0.1886041631   1.2493964183
N    2.3321258272  -2.2615315763   0.2077044030
N    4.2417255224  -1.1208759394   0.9878467502
C   -1.5655868247   0.6335914718  -0.7200169026
C   -3.3655476611   3.3247122565   0.7163596136
C   -4.2392632421   3.6431685717   1.8873027864
C   -1.8588190644   2.6891881075  -1.4469769943
C   -5.7151029072   3.7588087396   1.4919631815
C   -3.1179612751   4.3085412930  -0.2822347628
C   -2.3657454439   3.9962639318  -1.3686440241
C   -0.9341801116   0.8610744767  -1.9278551793
C   -6.2870221374   2.4760989873   0.9099716927
C    0.8311389486   0.0426852531   1.1639516929
C    2.9430115231  -1.2442549079   0.7915300639
C    3.0996877305  -3.2580242559  -0.2226616829
C    4.9961287683  -2.1210159505   0.5541799002
C    4.4757853665  -3.2482171933  -0.0726659421
C    1.1187917691  -4.3043832163  -0.9828648517
C    6.8672148962  -0.9037999449   1.3340932717
H   -4.1181366872   2.8652222164   2.6426529522
H   -3.9081986434   4.5844372285   2.3328430999
H   -5.8456419782   4.5802757905   0.7817983592
H   -6.2780301658   4.0407034702   2.3844618892
H   -3.5318838480   5.3002534355  -0.1632747592
H   -2.1458347644   4.7035768918  -2.1555627384
H   -6.1582053362   1.6358774067   1.5947997815
H   -7.3549504360   2.5815219633   0.7147309078
H   -5.8126519368   2.2042207220  -0.0345058472
H    2.7093328081   0.5613968871   1.6797392837
H    5.1009342155  -4.0567114306  -0.4223167844
H    0.7819514665  -3.4859431586  -1.6205167899
H    0.5955544795  -4.2703355792  -0.0265941787
H    0.8885554133  -5.2457162767  -1.4746810779
H    6.6547072836   0.0025797672   0.7666515725
H    7.9408032931  -1.0734037769   1.3474251466
H    6.5111902515  -0.7789053340   2.3568693342
H    0.6082785398  -1.7829449188   0.2286540483
*