! 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  -3.4221990646   0.8115801140   1.9772627778
S    1.2585757550  -2.1088274906   0.6238367664
O    1.2202057038   0.8921520115   1.4025669139
O    1.3164094832  -3.4694349231   0.1358554165
O    0.9762931263  -1.8635586269   2.0249271218
O    2.9255175033   1.0363697557   2.8527737789
O    0.8765900389  -1.7066674185  -2.2681410710
O   -4.4743423983   2.4167508887  -2.6344724370
N    0.0555513928  -1.2936161432  -0.1955437523
N   -0.9618635794  -0.4182559432  -2.0983718389
N   -2.7190735908   0.9914389381  -2.3612487494
N   -2.1528663870   0.2201707529  -0.2034692648
C    2.7817376919  -1.3044380250   0.1799256308
C    3.2226279593  -0.1438997811   0.8232638332
C    3.5885750548  -1.9573738233  -0.7405179585
C    4.4910393802   0.3371877798   0.5251562296
C    4.8380284502  -1.4417328270  -1.0486784278
C    5.2895298768  -0.2972858380  -0.4144746256
C    2.4401390190   0.6408468384   1.8246578773
C    0.0462531032  -1.1856944814  -1.5572122846
C    0.2844199900   1.5701621722   2.2605670707
C   -1.9820736882   0.2880322094  -1.5135904798
C   -0.0961758108   2.8977092962   1.6556575959
C   -3.7152670758   1.6853300368  -1.8524070788
C   -4.0109081555   1.6834599896  -0.4799180382
C   -3.1722605212   0.9159590559   0.2796567420
C   -4.1830884306   2.4610688642  -4.0319053377
H    3.2601705571  -2.8696790067  -1.2154966562
H    4.8531864015   1.2275942951   1.0214162331
H   -0.6703903974  -0.8153044303   0.3466700307
H    5.4583111717  -1.9484538047  -1.7753534336
H    6.2680474674   0.1028256935  -0.6427571698
H   -0.9161045717  -0.3394086227  -3.1062259651
H    0.6987392970   1.6965522311   3.2593622161
H   -0.5773226086   0.9084465849   2.3419814967
H   -0.8619734506   3.3678977562   2.2729857864
H    0.7563839350   3.5760072880   1.6109228302
H   -0.5004933181   2.7869436893   0.6493449775
H   -4.8344542930   2.2465341607  -0.0681157147
H   -4.2897947590   1.4794827388  -4.4931637178
H   -3.1791833327   2.8418867538  -4.2185795918
H   -4.9128536419   3.1426038602  -4.4599840417
*