! 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    2.5893799146   0.5621882463   0.9646370767
O    0.4685350413   1.6215724523  -0.6918376657
O    3.5879657366   1.2527978261  -0.9071908389
N    0.6148389619  -0.6123673757  -0.5528129059
C    1.9877445201  -0.5284704559  -1.0521784018
C   -0.0497174174  -1.8740566596  -0.4934956432
C   -0.5694708568  -2.4077629441  -1.6813505620
C   -0.1621690003  -2.5544555663   0.7208344512
C   -0.0660856672   0.5565670829  -0.4317213164
C   -1.5041378094   0.4785652406   0.0428803192
C    2.7398102291  -1.8453932899  -0.8982668386
C    2.7843938157   0.5550246000  -0.3412475882
C   -1.2062472696  -3.6413412194  -1.6336900615
C   -0.8106195818  -3.7887829121   0.7278411819
C   -2.0007945951   1.8113559170   0.5198146156
C   -0.4309043223  -1.6824453917  -2.9866399175
C    0.3603993516  -2.0023483229   2.0130732965
C   -1.3260263913  -4.3297783910  -0.4353319497
C   -1.5834597344   2.3073225320   1.7528359434
C   -2.8715543190   2.5743599368  -0.2484693302
C   -2.0268616207   3.5394447587   2.2076441140
C   -3.3209870763   3.8087759544   0.2046681119
C   -2.8983850322   4.2954370827   1.4329112080
C    3.2797736108   1.5509805698   1.7247456702
H    1.9860842867  -0.2481044680  -2.1096265230
H   -1.6041373283  -0.2654133579   0.8351997647
H   -2.1206092217   0.1118387874  -0.7837776811
H    2.2934241117  -2.6355267563  -1.4998184864
H    3.7644313059  -1.7175654473  -1.2474311402
H    2.7738372090  -2.1808182318   0.1380634707
H   -1.6135536852  -4.0663865165  -2.5428983372
H   -0.9088932306  -4.3284863274   1.6623729883
H   -1.0593457594  -2.1388480068  -3.7505739665
H   -0.7133338060  -0.6305934141  -2.9190864171
H    0.5961581434  -1.7152471092  -3.3586358681
H   -0.4610879926  -1.7723717946   2.6952959247
H    0.9913833267  -2.7350032916   2.5184791370
H    0.9453529320  -1.0966175794   1.8833175139
H   -1.8244766691  -5.2903903386  -0.4111747842
H   -0.9060963175   1.7241122629   2.3667764377
H   -3.2054542932   2.2025093771  -1.2100674385
H   -1.6927489555   3.9109126156   3.1680614356
H   -4.0008582206   4.3901456493  -0.4049987872
H   -3.2470538103   5.2569604615   1.7873003758
H    3.0142660785   2.5575051986   1.4010626796
H    4.3607154457   1.4243139052   1.6630964676
H    2.9618128516   1.4127843241   2.7544406706
*