! 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   4.4440728331   2.3244305724   0.5227558665
S    1.0139040492  -1.5531857808  -1.4895796280
O    1.4151039189  -2.9374277109  -1.5461458951
O    0.6465234701  -0.8587599789  -2.7002039307
O    1.9456088424   2.9350448026  -1.0637575869
O    0.2329733901   1.5015016785  -1.0047390445
O    0.7418899585  -2.3017891961   1.3289337795
O   -5.2838083114   0.3789319012   2.9307664168
O   -3.9328861780   0.8024777958  -1.4879608444
N    3.4344067686  -1.1899036531  -0.2061666263
N   -0.2766497218  -1.3784717252  -0.4763581817
N    4.2646509689  -0.2636258010   0.2444631831
N   -1.3204995398  -1.4209823667   1.5933907986
N   -3.3020445096  -0.5312904998   2.2593798431
N   -2.6132605278  -0.3028237136   0.0157047738
C    2.3093421191  -0.6442582735  -0.6959850773
C    2.4192034555   0.7338093277  -0.5640255113
C    3.6763669255   0.8896189930   0.0343876184
C    3.8524804261  -2.5785227635  -0.1103924125
C    1.4095913327   1.7437271418  -0.9025846818
C   -0.2185979190  -1.7435485621   0.8434731099
C   -2.4609830237  -0.7187688048   1.2607650279
C   -4.4032897628   0.1494291388   1.9747126406
C   -3.7253063060   0.3731093826  -0.2585656900
C    1.0588984876   4.0175947341  -1.3505266121
C   -4.6830293813   0.6414056378   0.7051498705
C   -5.0210668296  -0.1137001442   4.2415898173
C   -2.9614237901   0.5281983514  -2.4951711932
H   -1.0721804253  -0.7942150051  -0.7767376416
H    4.0384483868  -2.9961800217  -1.0958450161
H    4.7756222702  -2.5849430389   0.4589423844
H    3.1061230564  -3.1683731893   0.4102157630
H   -1.2609927798  -1.6992585523   2.5643494412
H    0.3430088515   4.1705675670  -0.5429866830
H    1.6871232616   4.8983681267  -1.4456844366
H    0.5227797436   3.8548566626  -2.2854221145
H   -5.5848780826   1.1936973919   0.4844420732
H   -4.9584945522  -1.2020113612   4.2588333287
H   -5.8643138889   0.2052670978   4.8486831882
H   -4.1033036400   0.3049949834   4.6549094273
H   -3.3700125891   0.9382886830  -3.4150285482
H   -2.8064446820  -0.5433267170  -2.6276715559
H   -2.0122410385   1.0187726642  -2.2810432487
*