! 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    0.0453178512  -1.1313392504   0.1787172910
O   -3.6551610699   0.3287852597   0.1227261347
O   -1.4663131708  -1.1136845068   1.8247806269
O    0.1935832897   1.3174789322  -2.2849299118
N   -0.4917917783   1.5688516675  -0.1269306619
N    1.7878447491   1.4564699626  -0.6862918791
N    3.6524214528   2.1400006045   0.2658559409
C   -0.3421795812   0.9454313755   1.1917861560
C   -1.1192759431   1.6595057351   2.2884687464
C   -1.8617185915   1.8056926002  -0.5837828938
C   -0.6842495469  -0.5446965061   1.1091449880
C    0.4387250465   1.4202157323  -1.1052705691
C   -0.7297986993   3.1214703566   2.4349387412
C   -2.6695103823   0.5683066370  -0.7736496290
C   -0.1581577649  -2.5305533865  -0.0687620158
C    0.8530115263  -2.9720514348  -1.0999443392
C   -2.6228953433  -0.4421869116  -1.6776704503
C    2.3075154511  -2.8719199847  -0.6318402703
C    2.8138858367   0.7884236111  -1.3147725824
C    2.3622569969   2.2699018319   0.2498705856
C   -3.6435538262  -1.3649550575  -1.3031465810
C   -4.2319292850  -0.8426537045  -0.2021012082
C    3.9472231195   1.2101828802  -0.6995876473
C    2.5932061911  -3.7421375749   0.5493796496
C    2.9452451899  -3.2995298371   1.7506495610
H    0.7109509236   0.9806990336   1.4759525397
H   -2.1960522362   1.5627977792   2.1425614912
H   -0.9008661810   1.1388714683   3.2220382592
H   -1.8134872024   2.3713090184  -1.5114958858
H   -2.3559696188   2.4564738276   0.1371340772
H   -0.9258953298   3.7045909124   1.5338041670
H   -1.2956276960   3.5813901306   3.2451500475
H    0.3283426173   3.2313098497   2.6789768482
H   -1.1759784931  -2.6856107506  -0.4331264618
H   -0.0431110607  -3.0909472596   0.8619781653
H    0.7199193482  -2.3931939438  -2.0178278943
H    0.6176638494  -4.0087724049  -1.3559411225
H   -1.9383964737  -0.5221901988  -2.5064118014
H    2.5599723688  -1.8352074375  -0.3987477122
H    2.9521598874  -3.1683368247  -1.4646508026
H    2.6465094162   0.0870695839  -2.1138502224
H    1.7855621945   2.9521230185   0.8549004498
H   -3.9024417315  -2.2910771415  -1.7903301758
H   -5.0441263805  -1.1737434323   0.4251300154
H    4.9601442246   0.8970844583  -0.8972363575
H    2.4835243912  -4.8129306354   0.3940099667
H    3.1348446647  -3.9781327531   2.5729696357
H    3.0623701466  -2.2415892881   1.9586146288
*