! 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   2.1867537014  -0.4177903851   1.8693655847
Cl   2.8878384914   4.5517253397   0.0872827736
O   -1.5312383927  -0.3456687623  -0.6975932689
O   -0.6337069059  -1.0525942767   1.2250727534
N   -0.3312386850  -2.8575435734  -0.9575100082
N   -1.0684618836  -3.0775342179  -2.0477617817
N   -1.3685475374  -4.7195112391  -0.5560042992
C   -0.3171249312  -0.5796929619  -0.0473241940
C   -2.6023624805  -0.3856160673   0.2462795319
C   -1.8671147202  -0.4572434543   1.5766088463
C    0.4543505339  -1.6619127394  -0.8096039043
C    0.5088710249   0.7061528058   0.0162267999
C   -3.5175340984   0.8111658778   0.1043447551
C   -4.2317928175   0.8753552414  -1.2360691041
C    1.6273853791   0.8555140558   0.8354915856
C    0.1669971484   1.7861322493  -0.7922775362
C    2.3622204315   2.0317820346   0.8637576653
C    0.8822792136   2.9713760998  -0.7852773341
C   -0.5253747289  -3.8398978437  -0.0734924360
C    1.9778799852   3.0836265394   0.0514825439
C   -1.6678755487  -4.2041843857  -1.7652171022
H   -3.1742443965  -1.3060848663   0.0759003491
H   -1.7170688340   0.5383401050   2.0137145286
H   -2.3656276841  -1.0863750832   2.3127393067
H    1.3823903458  -1.9069886848  -0.2955318378
H    0.7139550140  -1.3017772483  -1.8037429149
H   -4.2567066160   0.7515014699   0.9089663972
H   -2.9481597584   1.7291911783   0.2768782210
H   -4.9173842904   1.7226448707  -1.2696123191
H   -3.5321278906   0.9887497799  -2.0649574145
H   -4.8181228973  -0.0272897872  -1.4184101467
H   -0.6858401231   1.7074005106  -1.4508917352
H    3.2219319942   2.1214186578   1.5131171044
H    0.5826936974   3.7897817197  -1.4249014718
H   -0.0304697881  -3.8781202531   0.8837097528
H   -2.3458206272  -4.6768470788  -2.4588966819
*