! 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  -5.0344803328  -0.1752689464   1.3733909133
S   -2.0558656470  -1.6366562848   0.0243637221
O   -1.8589866403  -2.0423152896  -1.3515064170
O   -2.9171437933  -2.3945311065   0.8961678064
O   -1.0572626439  -0.7535086919   2.6882703122
O    2.8972252390  -1.8193793129  -2.0446204353
O    5.5553823961  -0.0449765999   1.3219219345
N   -1.9057182077   1.0456678724  -0.4792887327
N   -0.7101909480   0.9630914475  -1.0467896578
N   -3.7871552602   1.9030630322   0.3350692574
N   -0.5173710047  -1.5622692173   0.6302265068
N    1.1200486798  -0.7845198267   2.0752888892
N    2.0008890780  -1.3350780835  -0.0036520834
N    3.3385488381  -0.4236947852   1.7088015503
C   -2.6061103002   0.0063003578   0.0754137069
C   -0.2082565346   2.0851793577  -1.4846426818
C    1.1680978784   2.0241128782  -2.0692454190
C   -2.6545157828   2.1757447008  -0.2985038936
C    2.2663952652   2.3069178509  -1.0373079553
C   -0.9042723451   3.3231586069  -1.3866595698
C   -2.1253741290   3.3780455342  -0.7924757756
C   -3.7559699866   0.5948679915   0.5681155882
C    2.2390008503   3.7051497429  -0.4413194452
C   -0.2201152613  -1.0195964800   1.8556670434
C    2.1951474681  -0.8625068923   1.2160401721
C    3.0533717346  -1.3692798116  -0.8143746627
C    4.3828469244  -0.4707291848   0.8929414651
C    4.3074634940  -0.9436837387  -0.4128875322
C    1.6047237994  -2.2565757902  -2.4600938116
C    5.6573537775   0.4782139242   2.6435289587
H    1.3270104023   1.0341735864  -2.4990588008
H    1.2440492003   2.7445905222  -2.8871072347
H    3.2277562555   2.1413698318  -1.5281473055
H    2.2012713905   1.5692657830  -0.2348840548
H   -0.4500966392   4.2157763737  -1.7928953932
H   -2.6869795723   4.2955301525  -0.6907642685
H    1.3437335397   3.8857074153   0.1560081887
H    3.0951636817   3.8546782990   0.2178909991
H    2.2852930412   4.4733131937  -1.2159116856
H    1.3314232415  -0.4043604853   2.9891005367
H    5.1647858400  -0.9706885269  -1.0693543035
H    1.7208035152  -2.5731385817  -3.4932984650
H    0.8709046699  -1.4499428723  -2.4192413209
H    1.2562541427  -3.1040220833  -1.8682994487
H    5.4013395543  -0.2684038661   3.3955009303
H    5.0250316648   1.3562111491   2.7790623578
H    6.6984677152   0.7656461218   2.7644885675
H    0.2621532080  -1.6373715304  -0.0430687430
*