! 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   1.4239381201  -0.4018600436  -2.1204452264
S    1.6269011047  -1.0421844093   1.0585590896
O    1.4390220617  -2.2985316083   0.3643147088
O    1.9730498021  -1.0438941231   2.4625661819
O    0.8074877696   1.7057045258   1.8215637707
O   -3.4326561593  -2.0358660537  -0.9261885538
N    0.1880255737  -0.2405403227   0.8317502850
N   -1.3005330727   1.5318089295   1.0279613190
N   -3.4836896863   1.6909092825   0.3938814088
N   -2.3057251359  -0.3069587314   0.0253694276
N   -4.5652440826  -0.1496180968  -0.5937874878
C    2.8095923202  -0.0389994209   0.2047664292
C    2.7248687164   0.2035949052  -1.1646820689
C    3.8639542781   0.4851092978   0.9405847318
C    3.6922530556   0.9729189296  -1.7890422381
C    4.8359119723   1.2438343613   0.3116624214
C   -0.0347693452   1.0333528035   1.2738054417
C    4.7466916032   1.4866577999  -1.0497408700
C   -2.3967547684   0.9428318293   0.4612393647
C   -4.5452773380   1.0973572779  -0.1461409584
C   -3.4199785349  -0.8035923126  -0.4840946031
C   -5.8013990954   1.8886523928  -0.2217315774
C   -2.2385525117  -2.8147717011  -0.8441827858
H   -0.5829274412  -0.7376829355   0.3675207153
H    3.9282942480   0.3046882952   2.0039209431
H    3.6230328785   1.1689786996  -2.8501987957
H    5.6559410152   1.6472966900   0.8888616386
H    5.4987669097   2.0836140088  -1.5474965698
H   -6.5103267334   1.4402123465  -0.9128960600
H   -6.2668293292   1.9279674085   0.7657244374
H   -5.5955515183   2.9152883886  -0.5204292473
H   -2.4986967960  -3.7917439933  -1.2412489366
H   -1.9032046847  -2.9285495542   0.1867466326
H   -1.4405886698  -2.3877066500  -1.4520621554
H   -1.4403220014   2.4846614510   1.3407329912
*