! 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  -4.8209830613  -0.3254924598   1.6568133473
S   -1.9816368089  -1.4887066053  -0.1956949274
O   -1.7628099535  -1.7607613969  -1.5996598314
O   -2.7760822666  -2.3815841377   0.6092147402
O   -1.0590073666  -0.7246612414   2.5152151816
O    3.1452995678  -1.8738486189  -1.9907195483
O    5.6711237697  -0.4471624438   1.6340416336
N   -2.0776436866   1.2170745431  -0.5351542959
N   -0.9929137867   1.2481890074  -1.2929475696
N   -3.8371097402   1.8967172064   0.6414032917
N   -0.4478804141  -1.3502598058   0.4186342997
N    1.1432202619  -0.7944342226   2.0136917840
N    2.1309588197  -1.3477813099  -0.0151937821
N    3.4057337190  -0.6295760394   1.8322601445
C   -2.6453172235   0.0958122640   0.0116024616
C   -0.6116453961   2.4302693255  -1.6949313256
C    0.6250441456   2.4831604670  -2.5422747919
C   -2.8286999282   2.2857438449  -0.1288401499
C    1.8729353948   1.9959244015  -1.8066599231
C   -1.3093775015   3.6182061620  -1.3442230922
C   -2.4213673932   3.5550942573  -0.5634110520
C   -3.7209516042   0.5771724589   0.7368908013
C    2.1985971524   2.8014375972  -0.5591035084
C   -0.1897859630  -0.9496803549   1.7040094526
C    2.2704003026  -0.9390783512   1.2348850553
C    3.2400858365  -1.4679527133  -0.7383608935
C    4.5036593864  -0.7485637129   1.0988768317
C    4.4917654191  -1.1773269945  -0.2246106456
C    1.8599114042  -2.1883303127  -2.5206511083
C    5.7113359376   0.0311964307   2.9759819816
H    0.4680020111   1.8728180955  -3.4347362500
H    0.7737613388   3.5080488103  -2.8867767191
H    2.7139164686   2.0349624079  -2.5021968104
H    1.7392906404   0.9449040700  -1.5440294049
H   -0.9431551141   4.5686818845  -1.7053923538
H   -2.9815847902   4.4310397828  -0.2690282040
H    1.4164121098   2.7186513072   0.1981105458
H    3.1249587214   2.4516388765  -0.1014015575
H    2.3276210775   3.8611405181  -0.7870380182
H    1.3152569226  -0.4837156204   2.9610940475
H    5.3940812808  -1.2717235012  -0.8108617608
H    1.2028891164  -1.3170706155  -2.5415123819
H    1.3820600270  -2.9985910440  -1.9691869784
H    2.0349688274  -2.5141258736  -3.5425488934
H    6.7608175683   0.2169342826   3.1887084959
H    5.3274752789  -0.7066044833   3.6805373789
H    5.1524035262   0.9603299689   3.0885644418
H    0.3519402085  -1.4613922767  -0.2192616728
*