! 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    0.0614623673  -1.0980175350   0.1904398594
O   -3.6561665597   0.3223235626   0.1319172683
O   -1.4570774506  -1.0998811241   1.8299453610
O    0.1824369147   1.3821121313  -2.2665709962
N   -0.5083374679   1.5999713538  -0.1074239643
N    1.7745579469   1.4960818160  -0.6659049472
N    3.9317329279   1.0660265134  -0.7627392370
C   -0.3522319872   0.9729527974   1.2083534275
C   -1.1406529140   1.6727522357   2.3065270410
C   -1.8798975155   1.8245197479  -0.5653331255
C   -0.6780687564  -0.5205941710   1.1191506653
C    0.4255100828   1.4696432772  -1.0844588258
C   -0.7637255109   3.1365240358   2.4639278906
C   -2.6724753120   0.5780822520  -0.7618274265
C   -0.1365696643  -2.4969631520  -0.0651306790
C    0.8586290011  -2.9214892262  -1.1189628463
C   -2.6107968597  -0.4285669804  -1.6694418787
C    2.3192083749  -2.8535557182  -0.6641458831
C    2.3701330562   2.2646865102   0.3120096212
C    2.7743990653   0.8086453127  -1.2891263753
C   -3.6193211598  -1.3662978558  -1.2996972581
C   -4.2166797389  -0.8557861623  -0.1978737803
C    3.6949120815   1.9817342733   0.2305309497
C    2.6141993221  -3.7928882316   0.4605679018
C    3.0039191745  -3.4267874552   1.6758197892
H    0.7006688500   1.0206417081   1.4932582055
H   -2.2158638473   1.5681342797   2.1545759504
H   -0.9237603369   1.1480885353   3.2380012227
H   -1.8365487187   2.3942485008  -1.4906549346
H   -2.3825904519   2.4664401954   0.1575133065
H   -0.9537618157   3.7218957609   1.5631335406
H   -1.3406310448   3.5893913816   3.2701737781
H    0.2909667685   3.2517325829   2.7194088109
H   -1.1594932903  -2.6561901048  -0.4124762867
H   -0.0007773981  -3.0641505573   0.8587825704
H    0.7207633112  -2.3153772548  -2.0184352297
H    0.6096313803  -3.9477477680  -1.4022645538
H   -1.9237079597  -0.4968001026  -2.4972088738
H    2.5809644029  -1.8338013744  -0.3739469307
H    2.9529625218  -3.1043749632  -1.5199377824
H    1.8237319123   2.9589720048   0.9268946459
H    2.5823084216   0.1307953308  -2.1058556904
H   -3.8643347112  -2.2941973626  -1.7906882517
H   -5.0253344083  -1.2004318059   0.4266182408
H    4.4931598724   2.3941452638   0.8272867143
H    2.4798558768  -4.8505533923   0.2459871941
H    3.2019729575  -4.1559089952   2.4515699967
H    3.1504623230  -2.3855560817   1.9407615038
*