! 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   -0.5386529059  -2.5256631795  -0.2656614365
O    2.3998976922   2.9055689646  -0.0738249833
O    0.3110809421   3.6814382477   0.1171302717
N   -0.8533817690  -0.2769546947  -0.2023436819
N    1.2799053804  -1.1818844005  -0.4562438651
N   -1.5878698103   1.7753524747   0.0215979726
N    0.7779907368   1.4278481317  -0.1432078812
C    3.1642834541  -2.1954057493   0.7551676634
C    2.2876477211  -2.2207767904  -0.4909732000
C   -2.2549047044  -0.3450581429  -0.1344441440
C    4.3244697671  -3.1834627168   0.6941625739
C   -2.7023363944   0.9670172945   0.0065272561
C   -0.4686271221   1.0472797363  -0.1070473254
C   -0.0167505084  -1.4279266211  -0.3068630385
C   -3.1664389399  -1.3890816504  -0.1919246908
C   -4.0411127411   1.2943577508   0.1007181114
C    3.8980084277  -4.6446804864   0.6696466155
C   -4.5154726666  -1.0660071415  -0.0991226807
C   -4.9503992417   0.2483180329   0.0462744595
C    1.0812892804   2.7452614474  -0.0213559890
C    2.8975930043   4.2332338514   0.0438417713
H    2.5474368584  -2.3994651077   1.6358764757
H    3.5636305961  -1.1848967143   0.8833568717
H    1.7950165809  -3.1836239420  -0.6092559635
H    2.9043279223  -2.0689102979  -1.3805880649
H    4.9423569864  -2.9657311607  -0.1826865820
H    4.9664458284  -3.0139171351   1.5621011997
H    1.5787784578  -0.2076013354  -0.4263663850
H   -2.8620704295  -2.4157209688  -0.3042204576
H   -4.3610155847   2.3217055766   0.2112922633
H    3.2574697754  -4.8844720608   1.5211075354
H    3.3491612873  -4.9036259792  -0.2372518057
H    4.7646880829  -5.3058214391   0.7165139470
H   -5.2435166757  -1.8649951021  -0.1418747679
H   -6.0090876231   0.4588270577   0.1165123500
H    2.5439383128   4.8741408634  -0.7648220755
H    2.6315748481   4.6839761374   1.0007905200
H    3.9799464404   4.1523411157  -0.0188033124
H   -1.5639881210   2.7820713248   0.1111392780
*