! 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  -5.5581097616   0.1373202901   1.0421147851
O    3.1778945122   1.6688532537   0.4688767265
O    0.1540559430  -1.0074754737   1.3329181311
N    2.0367110463  -0.2645310860   0.3039799336
N    1.0392751148  -2.2999051967  -0.3076709406
N    0.5716819106  -3.5869551908  -2.0310701418
C    2.0209663080   1.0610638274   0.9866384464
C    3.3465837681  -0.4961259013  -0.3623985718
C    4.1308623734   0.6552494865   0.2759875509
C    0.8165504986   1.9126983027   0.5985650446
C    2.1341158672   0.9310487100   2.5041791435
C    4.0000487596  -1.8239330358  -0.0070032721
C    3.2961982947  -0.2995167886  -1.8740999634
C    0.5801880776   2.0706317244  -0.8960175233
C    1.0446824485  -1.1343584683   0.5205627743
C   -0.6858078666   2.8744100732  -1.2072185447
C   -1.9300775391   2.2236163974  -0.6704140499
C    1.0496372245  -3.5915177534   0.1586747393
C    0.7224833143  -2.3589398046  -1.6295565584
C   -2.6094600599   2.7510059463   0.4230258378
C   -2.4060168035   1.0379972374  -1.2274174540
C    0.7845636869  -4.3670430377  -0.9266996984
C   -3.7260581605   2.1210381621   0.9552310433
C   -3.5174450786   0.3918406670  -0.7108848936
C   -4.1688844345   0.9408836486   0.3829569408
H    4.5906944744   0.3422379037   1.2222742398
H    4.9222214908   1.0285191599  -0.3740852029
H    0.9645767996   2.8980401402   1.0522425940
H   -0.0695930357   1.4957177329   1.0776599255
H    2.9716678332   0.2980827828   2.8008910325
H    1.2323477402   0.5162894589   2.9464560710
H    2.2919299773   1.9210394838   2.9344794114
H    3.5906470426  -2.6659438755  -0.5619991529
H    3.9279778410  -2.0405246490   1.0597958162
H    5.0612687246  -1.7683509388  -0.2577401473
H    2.7517338177  -1.0928766718  -2.3811911238
H    2.8455906840   0.6547553948  -2.1466207144
H    4.3119660713  -0.3126487513  -2.2723064143
H    1.4314826163   2.5689331416  -1.3643677975
H    0.4955827662   1.0910501009  -1.3750704545
H   -0.7668774315   2.9881053931  -2.2912731721
H   -0.5907784803   3.8829954103  -0.7970756928
H    1.2642641145  -3.8322151786   1.1863285998
H    0.5853983703  -1.4743664722  -2.2317615103
H   -2.2631493724   3.6712909163   0.8781964675
H   -1.9024136068   0.6020345254  -2.0826294198
H    0.7366241904  -5.4437438163  -0.9716173041
H   -4.2373293613   2.5480295480   1.8076761192
H   -3.8687897098  -0.5285479260  -1.1577576390
*