! 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   -4.5739627844   0.4939858457  -0.2757124453
O   -1.2515449625  -0.5969835589  -0.7007976481
N   -2.1456557564   1.5173565107  -0.3540142303
N   -2.2774109959   2.4783172370   0.5613360536
N   -2.1784871978   3.3568839462  -1.4934884222
C   -3.9438175094  -1.6968235290   0.6302458030
C   -3.5825080918  -0.4976311344  -0.2788434143
C   -2.1940842265   0.1211937661   0.0312679324
C   -4.2351029745  -1.2401627562   2.0628016853
C   -5.1970333018  -2.3616111804   0.0548773395
C   -2.8169621125  -2.7315754487   0.6596857454
C    0.0744604144  -0.4817916235  -0.4169957308
C   -2.1006115697   2.0508008039  -1.5772199261
C    0.9156063605  -1.3028343561  -1.1623491705
C    0.6140300442   0.3796009752   0.5300597775
C   -2.2900129977   3.5647952379  -0.1668791924
C    2.8513354560  -0.3872065211  -0.0310032656
C    2.2822344789  -1.2517844827  -0.9697350066
C    1.9902600553   0.4152274260   0.7119701630
C    4.3143372540  -0.3142533822   0.1514375733
C    5.1742174679  -0.4145997850  -0.9441854507
C    4.8740397421  -0.1330187465   1.4176911188
C    6.5488354791  -0.3350054411  -0.7795080926
C    6.2486524044  -0.0506039292   1.5821931132
C    7.0925567873  -0.1509860152   0.4844411149
H   -3.5340784934  -0.8563570316  -1.3131246381
H   -1.9815362046   0.1061096466   1.1056474748
H   -3.3980018179  -0.7066387299   2.5189838640
H   -5.1184523104  -0.6013780071   2.1353396182
H   -4.4344904844  -2.1066717287   2.6954897298
H   -6.0425170330  -1.6743785758   0.0051297072
H   -5.4995917101  -3.2086948998   0.6741192534
H   -5.0178337766  -2.7421672159  -0.9536538373
H   -2.5276727043  -3.0551460437  -0.3416070506
H   -3.1521846578  -3.6179637257   1.2019442669
H   -1.9211837330  -2.3741598700   1.1705444920
H   -4.7458123517   0.7893713200   0.6254922740
H   -2.0007682998   1.4701596814  -2.4806397495
H    0.4924883892  -1.9838416977  -1.8900548585
H    0.0025420194   1.0476089022   1.1212367588
H   -2.3742742403   4.5455866091   0.2745927657
H    2.9131420797  -1.9123045440  -1.5512460536
H    2.3906562860   1.1151416058   1.4344609405
H    4.7670672202  -0.5330980184  -1.9408205070
H    4.2328503855  -0.0749085919   2.2887010453
H    7.1960427500  -0.4070943133  -1.6442402558
H    6.6613346346   0.0857034291   2.5736031874
H    8.1652706857  -0.0860020462   0.6128072329
*