! 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  -5.0300179651  -0.7159510747   0.4607885440
S   -1.6579925183  -0.6229306699   1.6832280324
O   -2.5293209697  -1.7360560641   1.9689023788
O   -1.0382903966   0.1178767046   2.7615189135
O   -1.6011156054  -1.9973184793  -0.9384549895
O    5.0708406715  -2.3608929092  -2.1663797003
O    3.7937717305  -0.4337327137   1.8595597445
N   -1.9817003142   1.5861082669   0.1196529020
N   -0.7288028884   1.9872146236   0.2860990625
N   -4.0826857419   1.5053227958  -0.5965903425
N   -0.3759833153  -1.0993666543   0.7488048028
N    0.6526919388  -2.0458283529  -1.1012717974
N    2.8577926370  -2.2098441575  -1.6324203016
N    2.2163322056  -1.2288337056   0.4129976668
C   -2.5373143731   0.4530188168   0.6528058744
C   -0.3999140742   3.0879060902  -0.3309646798
C    1.0165707208   3.5481819529  -0.2034630228
C   -2.9496814240   2.1941213389  -0.6294152042
C    1.8177452732   3.3186583687  -1.4891384857
C   -1.3211172534   3.8251854682  -1.1287548599
C   -2.5980660723   3.3871968782  -1.2814037112
C   -3.8323502844   0.4476294656   0.1686549601
C    1.9781772331   1.8500659768  -1.8446502680
C   -0.5226426251  -1.7389852854  -0.4533670670
C    1.9637567987  -1.8169812572  -0.7446318233
C    4.1276960980  -1.9934168298  -1.3198339362
C    3.4939213585  -1.0182935134   0.7149051024
C    4.5247650461  -1.3879210912  -0.1321787851
C    4.6912965763  -2.9581259767  -3.4034222231
C    2.7386108997  -0.0461856278   2.7358308339
H    1.0210471552   4.6131647258   0.0403981506
H    1.4904754090   3.0242868960   0.6285144231
H    2.8021910256   3.7721451143  -1.3555944667
H    1.3483256922   3.8544915694  -2.3190506514
H   -0.9915250003   4.7379941821  -1.6053915160
H   -3.3317680531   3.9127455895  -1.8756048150
H    2.4797873584   1.3068022148  -1.0418508461
H    1.0191129319   1.3620861401  -2.0263864351
H    2.5779779438   1.7305883584  -2.7477019001
H    0.5274121840  -2.4981401605  -1.9973049992
H    5.5631116724  -1.2157640146   0.1114198291
H    5.6217877556  -3.1631214435  -3.9266365151
H    4.0818767919  -2.2845546900  -4.0064833133
H    4.1515136772  -3.8931555353  -3.2521258854
H    3.2245355070   0.3906835678   3.6040990041
H    2.1444674324  -0.9019201722   3.0585583589
H    2.0898595879   0.7053885415   2.2820057080
H    0.5784048989  -0.8769996622   1.0646947776
*