! 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   -0.0721091238  -1.6605625140   0.7260937432
O   -2.7050341742   0.3672112290  -1.8018231269
O   -0.0794765752  -0.8461766048  -1.3498656652
O   -0.4012144688   3.8383046747  -1.0635560629
N   -0.4500136377   1.7207802209  -0.2423474232
N    1.5149930758   2.6428441928  -1.1630124253
N    3.5847066079   3.3136604745  -1.5010464671
C    0.2552301764   0.6740927474   0.4882332478
C    0.0123937495   0.7498380735   1.9981931954
C   -1.8977077490   1.8028903513  -0.0283517728
C   -0.0133614488  -0.6864206982  -0.1571694835
C    0.1473978715   2.7850187471  -0.8220829489
C    0.3558091342   2.1183171816   2.5653338992
C   -2.6003561638   0.5766770122  -0.4725174857
C   -0.2677629943  -3.0018795388   0.2500755982
C   -0.1010050781  -3.9452965697   1.4187713973
C   -3.1731961959  -0.4511310585   0.2014603138
C    1.3162281838  -3.9633969514   1.9940542858
C    2.1595445343   1.6075747027  -1.8077864609
C    2.4261287289   3.6492942413  -1.0238916250
C   -3.6526933534  -1.3608806965  -0.7881413162
C   -3.3307225247  -0.8109958139  -1.9816041854
C    3.4289172432   2.0470765110  -2.0027347950
C    1.4480640740  -4.9331681400   3.1241355668
C    2.2438839671  -5.9958087796   3.1286448036
H    1.3287776868   0.8275827516   0.3521627563
H   -1.0126010698   0.4763236617   2.2566015733
H    0.6514927474   0.0039083858   2.4709309892
H   -2.2748887109   2.6706248326  -0.5654900131
H   -2.1183593060   1.9741780351   1.0267188710
H   -0.3051762846   2.9072627221   2.2037560779
H    0.2721451704   2.1068404551   3.6520149090
H    1.3807421407   2.4063136243   2.3229196389
H    0.4545496356  -3.2276274656  -0.5376522850
H   -1.2704514069  -3.0833543893  -0.1760395675
H   -0.3593727537  -4.9439702344   1.0575859327
H   -0.8279261989  -3.7035504808   2.1997632592
H   -3.2443770461  -0.5520701471   1.2728867403
H    1.5763820710  -2.9629053426   2.3530820748
H    2.0304705099  -4.2117033399   1.2038638291
H    1.6621432610   0.6975352021  -2.0956806705
H    2.1778780585   4.5856622764  -0.5492224469
H   -4.1643034206  -2.2960654836  -0.6285927243
H   -3.4881510283  -1.1254705511  -3.0010917698
H    4.2385355024   1.5231366104  -2.4858822232
H    0.8271885883  -4.7375923693   3.9951154360
H    2.2910336523  -6.6649709457   3.9787590879
H    2.8824912234  -6.2374661437   2.2860584982
*