! 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  -4.7171968772  -1.4861561561  -1.0015419875
S   -1.8979012189  -0.8333118394   1.1051334178
O   -2.5976461507  -2.0940018266   1.1388550728
O   -1.6187552255  -0.1146843116   2.3290229937
O   -1.1471525635  -1.9914271961  -1.5057679912
O    3.3523668388  -0.2978483585   2.5315677292
O    5.5686159369  -2.6464182938  -0.8039377905
N   -2.4267694546   1.4930452591  -0.2298336642
N   -1.4158932291   2.1494390036   0.3219170626
N   -4.1959939875   1.0464929075  -1.4981232910
N   -0.4051849612  -1.0170358735   0.4049746037
N    1.0777062362  -1.9561948773  -1.1159755699
N    2.2003698012  -1.0989377676   0.7304595335
N    3.3204537680  -2.2930567714  -0.9663115789
C   -2.7595786552   0.1835054707   0.0020431131
C   -1.2929573826   3.3991965829  -0.0276173607
C   -0.1586044094   4.1673500422   0.5707345514
C   -3.3250672907   1.9795448225  -1.1379783405
C    0.9200270553   4.5161378364  -0.4565262507
C   -2.1774673768   4.0304585274  -0.9482862821
C   -3.1926262961   3.3264016713  -1.5123542203
C   -3.8517601667  -0.0413269084  -0.8165824568
C    2.0368222869   5.3451738543   0.1561809059
C   -0.2279662985  -1.6784389563  -0.7831855735
C    2.2453924501  -1.7683552464  -0.4090010078
C    3.3478145879  -0.9519281702   1.3851501521
C    4.4579826730  -2.1369223176  -0.3045891408
C    4.5435459902  -1.4611269652   0.9076529601
C    2.1241633194   0.2152350634   3.0398631000
C    5.5047406586  -3.3635889377  -2.0338802906
H   -0.5525667533   5.0885849819   1.0100134224
H    0.2747966091   3.5842711838   1.3849570820
H    0.4758275422   5.0666457514  -1.2904022771
H    1.3280064493   3.5942501477  -0.8786963283
H   -2.0322255481   5.0746261226  -1.1881150958
H   -3.8875991373   3.7595307023  -2.2174337157
H    2.5303169847   4.8128747115   0.9714131314
H    2.7981079503   5.5882812437  -0.5859112129
H    1.6573460415   6.2865082551   0.5582754594
H    1.1863661149  -2.4483985152  -1.9932243937
H    5.4756282968  -1.3452176056   1.4412148052
H    2.3756406887   0.7042321525   3.9771874390
H    1.4054083418  -0.5801683216   3.2414835804
H    1.6838565281   0.9521555688   2.3667811658
H    4.8583482026  -4.2381813020  -1.9580906798
H    6.5220450075  -3.6880206388  -2.2368321541
H    5.1595963792  -2.7322103775  -2.8526806423
H    0.4310953213  -0.7590234243   0.9458893697
*