! 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
O    1.9727625890   1.5001345695  -1.0456806987
O    1.7389166384   0.8371438027   1.7246527014
O    3.9881463752   0.7392872613  -0.4719297536
N    0.8214695390  -0.6128883407   0.2794409745
C    2.1077203638  -0.7674416612  -0.3979010607
C   -0.2296148154  -1.5080651257  -0.0767799376
C   -0.9494559888  -1.2740280887  -1.2581461018
C   -0.5068873784  -2.6149601006   0.7347679794
C    0.7495839785   0.2323565057   1.3379525078
C   -0.6106006140   0.4741857188   1.9620959307
C    3.0255660364  -1.7774063601   0.2694418079
C    2.8015388126   0.5740665722  -0.6004312103
C   -1.9500729571  -2.1701095767  -1.6126188207
C   -1.5223694316  -3.4861256479   0.3431372268
C   -1.4650617070   1.3159452729   1.0475518701
C   -0.6809433413  -0.0839991940  -2.1268932597
C    0.2021412359  -2.8942625937   2.0288415893
C   -2.2364738006  -3.2709415806  -0.8204542621
C   -1.0384160125   2.5857006174   0.6617652165
C   -2.6743635979   0.8366113725   0.5568142946
C   -1.8059963735   3.3569753308  -0.1977360856
C   -3.4440219479   1.6072009181  -0.3042059591
C   -3.0111844541   2.8684786356  -0.6860144537
C    2.4921366107   2.8123833231  -1.2325042313
H    1.8838717036  -1.1350374614  -1.4047678775
H   -0.4381749811   0.9924040969   2.9061452188
H   -1.1255238092  -0.4563227978   2.1987474245
H    3.3173991292  -1.4680157001   1.2720420194
H    2.5317510661  -2.7467341116   0.3322560084
H    3.9295949105  -1.9184031439  -0.3211066892
H   -2.5197658502  -1.9962661563  -2.5172698038
H   -1.7484946172  -4.3445743529   0.9645607873
H    0.2364872394  -0.2006612911  -2.7073222666
H   -1.4919371473   0.0556292102  -2.8396634130
H   -0.5823090253   0.8307886386  -1.5472151495
H    1.0774873935  -2.2732503563   2.1970324997
H   -0.4695813007  -2.7435288925   2.8766625091
H    0.5293887969  -3.9336853897   2.0708122452
H   -3.0211818884  -3.9582750837  -1.1098713362
H   -0.0990841583   2.9773269911   1.0347693327
H   -3.0170845498  -0.1503158051   0.8432492656
H   -1.4632387733   4.3426803220  -0.4857735183
H   -4.3823262725   1.2182791289  -0.6788455736
H   -3.6096028302   3.4696857441  -1.3585924535
H    2.8819257332   3.2230047336  -0.3004031418
H    1.6564486400   3.4212073061  -1.5675992558
H    3.2750500751   2.8337792737  -1.9915565486
*