! 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    0.0683277374  -1.1175564836   0.1120491817
O   -3.6579393346   0.3414613619   0.1601342354
O   -1.4473062646  -1.1584783916   1.7537971237
O    0.1562806217   1.4312554953  -2.2778859062
N   -0.5022354968   1.5918568820  -0.1033551911
N    1.7702399405   1.4929561673  -0.6963091167
N    3.9192218808   1.0298810674  -0.8193353362
C   -0.3289948249   0.9237232468   1.1911264093
C   -1.0937679476   1.5927195952   2.3242557103
C   -1.8790415957   1.8414061936  -0.5314545756
C   -0.6650546312  -0.5639418204   1.0590317470
C    0.4150682988   1.4843467235  -1.0970806878
C   -0.7109492650   3.0507343901   2.5214396685
C   -2.6876826042   0.6088491439  -0.7448946372
C   -0.1197791005  -2.5104240899  -0.1812101858
C    0.9657042862  -2.9335709829  -1.1415533352
C   -2.6532511601  -0.3759313645  -1.6777054441
C    2.3805366076  -2.8396521234  -0.5641465562
C    2.3847014901   2.2284700501   0.2947836911
C    2.7534633550   0.8035602472  -1.3421792507
C   -3.6650848264  -1.3121658199  -1.3121540381
C   -4.2366864970  -0.8223633884  -0.1876763232
C    3.7042366125   1.9260758705   0.1969609403
C    2.5696555884  -3.7146979335   0.6326541366
C    2.8301814896  -3.2780875352   1.8592435713
H    0.7286486427   0.9578564663   1.4593238615
H   -2.1721075050   1.4954630319   2.1921290054
H   -0.8579264093   1.0393804829   3.2347183691
H   -1.8452752754   2.4337692777  -1.4431302559
H   -2.3624840301   2.4705300806   0.2158979658
H   -0.9182506098   3.6664430408   1.6448896355
H   -1.2721157791   3.4756768185   3.3539273422
H    0.3484756194   3.1580461758   2.7611652481
H   -1.1085167985  -2.6509006242  -0.6237537859
H   -0.0770887241  -3.0928089448   0.7417581947
H    0.8996820134  -2.3438106425  -2.0597751801
H    0.7530417690  -3.9671828932  -1.4286977174
H   -1.9828954348  -0.4316910787  -2.5200036175
H    2.6196830196  -1.8053770263  -0.3077275481
H    3.0864009753  -3.1349235503  -1.3461186920
H    1.8531056722   2.9164704400   0.9295577392
H    2.5428164757   0.1462666344  -2.1710912181
H   -3.9296813006  -2.2256041600  -1.8198620281
H   -5.0378039338  -1.1719324973   0.4437118159
H    4.5124425174   2.3122645729   0.7979569700
H    2.4636431737  -4.7843433281   0.4672336548
H    2.9501940360  -3.9607286413   2.6911979578
H    2.9400489585  -2.2216867284   2.0791130760
*