! 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   5.0144480540   2.6606129926   1.5902179974
O   -2.3585863553  -0.6030301681  -1.9269966273
N   -1.1440770987  -2.7903613713  -0.3641645677
N   -0.7634204933  -2.9030801097  -1.6403750566
N    0.7065350385  -3.9239559969  -0.3063626120
C   -2.2749426946  -0.5915590478  -0.5233496212
C   -3.4681922775   0.2375291498   0.0397553145
C   -0.9895356940   0.1070206743   0.0494939184
C   -2.9118868078   0.7488447515   1.3714693185
C   -1.4841896485   1.1684321602   1.0451631178
C   -2.3327850793  -2.0426725737  -0.0054825385
C   -0.0369838252   0.6581687863  -1.0134576907
C   -4.7616132488  -0.5520686821   0.2176794850
C   -3.7652611155   1.4270617807  -0.8810308571
C    1.2302729988   1.1734810923  -0.3910783475
C   -0.2558981050  -3.4002103016   0.4197257157
C    1.4582544016   2.5343763489  -0.2140490237
C    2.2050356532   0.2834328037   0.0577097662
C    2.6162496644   3.0015007894   0.3930843970
C    3.3672946433   0.7277975942   0.6666236254
C    0.3511592690  -3.5886378408  -1.5583178068
C    3.5623535044   2.0907634499   0.8311682002
H   -0.4233220737  -0.6322188364   0.6250574590
H   -2.9104935933  -0.0527583770   2.1178045389
H   -3.5154973829   1.5596059627   1.7852265464
H   -1.4761784738   2.1630192265   0.5908786336
H   -0.8501963001   1.2284775083   1.9306103811
H   -3.1969797730  -2.5653190433  -0.4171836681
H   -2.4059030778  -2.0757257996   1.0808639022
H   -0.5240462203   1.4556987540  -1.5791564443
H    0.2184104533  -0.1244020414  -1.7321391248
H   -5.0910535243  -1.0095791842  -0.7178182726
H   -4.6811823572  -1.3399248978   0.9689445444
H   -5.5623453192   0.1133125088   0.5477122879
H   -2.8818578303   2.0124904566  -1.1384827693
H   -4.2289775088   1.1114478010  -1.8154519717
H   -4.4651480150   2.1025460220  -0.3840095724
H   -1.7627691294  -1.2861042725  -2.2712712273
H   -0.3496405940  -3.4374677096   1.4937214504
H    0.7245908758   3.2532407227  -0.5584441236
H    2.0642845435  -0.7836570211  -0.0729449284
H    2.7738694281   4.0644046990   0.5180333519
H    4.1112597308   0.0181927597   1.0031525928
H    0.9220466136  -3.8549096642  -2.4341342088
*