! 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   4.8000685403   4.3772597901   1.3488461525
O   -1.3988056965  -0.9279300652  -1.8594629346
N   -1.7335218671  -3.3493702464  -0.3675236950
N   -2.4186830525  -3.9763632793   0.5924212565
N   -2.9542728596  -4.8099758719  -1.4126055796
C   -1.2849228029  -0.8903470722  -0.4512127270
C   -2.6053312921  -0.3875110505   0.2077549544
C   -0.2512703971   0.1731930541  -0.0047229894
C   -2.5213660266   1.1235007057  -0.0797117046
C   -1.0337904564   1.5018787709  -0.0005566090
C   -0.8063238086  -2.2841156713  -0.0530868330
C    1.0326565414   0.2119838467  -0.8359387467
C   -2.6059706788  -0.6188005419   1.7213179117
C   -3.8872737918  -0.9774660308  -0.3733960186
C    1.9951607935   1.2415457889  -0.3109199815
C   -2.0622254827  -3.8572842077  -1.5577377155
C    2.7148404660   1.0129999143   0.8605051115
C    2.1689714641   2.4619568245  -0.9564270228
C    3.5769352324   1.9674582531   1.3773009893
C    3.0262983658   3.4317286957  -0.4557445001
C   -3.1385949828  -4.8406520879  -0.0791485878
C    3.7240919004   3.1751432768   0.7121953051
H    0.0388626566  -0.0635733218   1.0233386819
H   -3.1399826143   1.6928088700   0.6156744130
H   -2.9217682092   1.3424855961  -1.0749327315
H   -0.7488493921   2.1320012010  -0.8458700040
H   -0.8100614320   2.0803163825   0.8957463442
H   -0.6134415601  -2.3375654276   1.0154106851
H    0.1366775450  -2.5003031804  -0.5592746198
H    0.7988127822   0.4301204014  -1.8792354344
H    1.5156213667  -0.7691938949  -0.8201261070
H   -2.6438565215  -1.6795751319   1.9731305022
H   -1.7408572198  -0.1864191239   2.2260933840
H   -3.4909038719  -0.1551127364   2.1618467066
H   -4.0381085212  -2.0183363624  -0.0873246124
H   -4.7467258244  -0.4218024574   0.0082247165
H   -3.9271558686  -0.9166821956  -1.4606387326
H   -1.7801984365  -0.1044614634  -2.1820556258
H   -1.6337808870  -3.5176238471  -2.4862408188
H    2.6083931795   0.0707053881   1.3852998289
H    1.6300153389   2.6677597085  -1.8733293476
H    4.1284885499   1.7689463438   2.2866637348
H    3.1451601601   4.3731294781  -0.9752337216
H   -3.8161470448  -5.5212249313   0.4130375000
*