! 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   0.7558413538   0.1007298149  -2.4587914973
S   -1.4914165249  -0.8566088653  -0.0119836000
O   -1.6592154919  -1.9008411358  -1.0001641535
O   -2.4118069602  -0.7414510503   1.0895442382
O    0.1422010879   0.8027531033   1.7894539223
O    2.7157344838  -4.1806191343  -1.0176567566
O    6.2392496199  -2.1204537761   1.1921098483
N   -2.1357587042   1.7961098407  -0.6014848239
N   -3.1530759640   1.9109137329   0.2396446235
N   -0.6423347546   2.3314833357  -2.1672867125
N    0.0585550451  -1.0833219385   0.5320915281
N    2.0294431909  -0.4210567460   1.5580255690
N    2.3444503420  -2.3234348617   0.2582117693
N    4.1293997345  -1.2744792717   1.3850689656
C   -1.3708802662   0.6793995122  -0.8211421423
C   -3.7419973194   3.0725161159   0.2733212729
C   -4.9215999865   3.2038032480   1.1825072634
C   -1.6597124308   2.7713342918  -1.4377047284
C   -6.2408837117   3.1974502695   0.4065777517
C   -3.3325027627   4.1692165462  -0.5360488881
C   -2.2918976438   4.0244026172  -1.3956485370
C   -0.4758282259   1.0693398029  -1.7979349998
C   -7.4417435591   3.3323614204   1.3277520946
C    0.6969536006  -0.1715873515   1.3310054414
C    2.8619438752  -1.3899080169   1.0385515927
C    3.1839230711  -3.2320455034  -0.2290913081
C    4.9558873397  -2.1860142244   0.8922775503
C    4.5374747883  -3.2185135181   0.0604571716
C    1.3283656128  -4.1887956978  -1.3433671420
C    6.6991082902  -1.0548696559   2.0189923253
H   -4.9104319638   2.3825586835   1.9008063738
H   -4.8348078137   4.1342166473   1.7499027833
H   -6.3154352031   2.2691862021  -0.1651210602
H   -6.2461221058   4.0116203981  -0.3234561100
H   -3.8563831674   5.1114991054  -0.4556213194
H   -1.9400041593   4.8224849919  -2.0332192725
H   -8.3738069240   3.3171083565   0.7622176953
H   -7.4823185294   2.5156994225   2.0506837193
H   -7.4121572687   4.2687412915   1.8874964545
H    2.4869565653   0.2624089131   2.1471987795
H    5.2209716959  -3.9540504424  -0.3378748667
H    0.7040171493  -4.3068988048  -0.4573054129
H    1.1836852896  -5.0494582992  -1.9906238323
H    1.0358698462  -3.2898459327  -1.8874871077
H    6.5026102687  -0.0815731938   1.5692251780
H    7.7728891218  -1.1967768624   2.1089168356
H    6.2482850049  -1.0896678812   3.0107197541
H    0.6168953935  -1.8600888661   0.1481405733
*