! 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    3.2543797559   0.5211733170  -1.1449125963
O    1.4452970918   1.7019178991   0.7341768977
O    4.2192660523   0.1993043266   0.8372523377
N    0.8565465682  -0.3061329236  -0.0762201487
C    2.1183750000  -0.8917021786   0.3745625877
C   -0.1536251283  -1.1808423367  -0.5774473435
C   -0.1136218776  -1.5530940121  -1.9303635527
C   -1.1487507676  -1.6622684414   0.2792706672
C    0.6484038537   1.0205332584   0.1052658963
C   -0.5751452642   1.6397199002  -0.5418419174
C    2.1148170263  -1.3351564215   1.8267916953
C    3.2996202772   0.0273906665   0.0790282389
C   -1.0849915713  -2.4212847884  -2.4107675783
C   -2.1040862023  -2.5334988455  -0.2447941820
C   -1.7869303542   1.6535776394   0.3551773746
C    0.9372212820  -1.0225783745  -2.8574741763
C   -1.2604982325  -1.2929837588   1.7294783542
C   -2.0743010211  -2.9138199000  -1.5719760934
C   -1.7486668453   2.2860785908   1.5957227846
C   -2.9679620132   1.0409209331  -0.0498077981
C   -2.8669375960   2.2967187661   2.4162365228
C   -4.0894224429   1.0533643338   0.7682024685
C   -4.0412090071   1.6783867332   2.0062774628
C    4.2913446468   1.4202723267  -1.5271665651
H    2.2791466130  -1.7791435159  -0.2475258237
H   -0.8205231843   1.1379319319  -1.4780278198
H   -0.2948013566   2.6649286607  -0.7928312503
H    1.9519518891  -0.5025804309   2.5096625048
H    1.3374195428  -2.0788649054   1.9913421896
H    3.0633124918  -1.8058897477   2.0810954692
H   -1.0691125449  -2.7112829727  -3.4542429857
H   -2.8836900771  -2.9112234066   0.4062521577
H    1.9249153629  -1.4290040245  -2.6337624245
H    0.7054773334  -1.2899196104  -3.8876471583
H    1.0240088123   0.0625952894  -2.8088565171
H   -1.0858813634  -2.1654682481   2.3624607396
H   -0.5669637907  -0.5191141986   2.0432745464
H   -2.2667788763  -0.9359001363   1.9513968595
H   -2.8252846116  -3.5905322187  -1.9593416212
H   -0.8405571454   2.7765818862   1.9253669516
H   -3.0113471991   0.5434155740  -1.0113497564
H   -2.8220802478   2.7922619869   3.3777735594
H   -5.0004087248   0.5706763983   0.4376789286
H   -4.9139345794   1.6880322529   2.6466602225
H    4.0480711602   1.7463757804  -2.5348699870
H    5.2663421603   0.9323405620  -1.5349797163
H    4.3284557525   2.2896756628  -0.8701102420
*