! 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    3.4710323270   1.3032989148  -0.7956520193
O    0.3704418859   1.6053373760  -0.7130864741
O    2.5416301748   0.6839592194   1.1365704279
N    0.5639258617  -0.6152629545  -0.4828484257
C    1.9626362579  -0.4965537559  -0.8917648898
C   -0.0545624975  -1.8971861862  -0.3903329097
C   -0.4858608974  -2.5132931237  -1.5725685413
C   -0.2046693411  -2.5155679623   0.8528237246
C   -0.1534958279   0.5360594817  -0.4440728821
C   -1.6170758320   0.4427188744  -0.0622274085
C    2.7388035887  -1.7937350477  -0.7005927177
C    2.6499447678   0.5762548750  -0.0581508140
C   -1.0729256213  -3.7698624637  -1.4908107942
C   -0.7983504279  -3.7762550727   0.8934382591
C   -2.1253963658   1.7424921037   0.4903023063
C   -0.3076823534  -1.8464299279  -2.9037947275
C    0.2082910955  -1.8571183267   2.1344757384
C   -1.2271463524  -4.3993839311  -0.2644585092
C   -3.0556533597   2.5083054723  -0.2010293828
C   -1.6676951434   2.1967299707   1.7258594092
C   -3.5240467413   3.7047836800   0.3293448539
C   -2.1293200751   3.3905580334   2.2567214928
C   -3.0610444947   4.1498359591   1.5583474636
C    4.2432973175   2.2988765692  -0.1247824700
H    2.0195314696  -0.2045221970  -1.9443322449
H   -1.7853612292  -0.3612269383   0.6554036875
H   -2.1809917267   0.1607959978  -0.9571854426
H    2.3472997579  -2.5952367592  -1.3249974895
H    3.7776966191  -1.6383541849  -0.9926400804
H    2.7261639112  -2.1278802084   0.3366855701
H   -1.4124276130  -4.2597230273  -2.3952313645
H   -0.9234045087  -4.2710328467   1.8492688818
H   -0.6737961116  -0.8184926026  -2.9112865161
H    0.7426053829  -1.8137716043  -3.2037444503
H   -0.8428929351  -2.3880022348  -3.6827811327
H    0.6876172967  -2.5739028757   2.8018753904
H    0.8929944065  -1.0263419590   1.9855075876
H   -0.6645255962  -1.4707326115   2.6674070353
H   -1.6844899336  -5.3792628340  -0.2139958832
H   -3.4222991918   2.1686427464  -1.1625823698
H   -0.9422453197   1.6116069346   2.2806987764
H   -4.2507354555   4.2885495697  -0.2211164633
H   -1.7618692441   3.7301417933   3.2167401580
H   -3.4234057055   5.0819324756   1.9725449283
H    3.6041789204   3.0502988475   0.3393522611
H    4.8515336001   2.7720651094  -0.8907718280
H    4.8948245585   1.8607326859   0.6314006620
*