! 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   -4.6001533630   0.3845219950   0.0570455832
O   -1.2411236906  -0.5381738300  -0.6769995747
N   -2.2667146796   1.5358236603  -0.5727579732
N   -2.7368451327   1.7114511590  -1.8105581670
N   -2.1371521615   3.6714405114  -0.9124739212
C   -3.7235704636  -1.6539555970   0.9369097760
C   -3.5461067527  -0.5264927287  -0.1056927206
C   -2.1942148841   0.2167190488   0.0113623334
C   -5.0169149203  -2.4004903117   0.5955611896
C   -2.5690023435  -2.6569898715   0.8860700309
C   -3.8330166619  -1.0939457755   2.3572044374
C    0.0860869806  -0.3965639242  -0.4250100973
C   -1.9140489078   2.7126753793  -0.0495848883
C    0.6277249630   0.2703425704   0.6668686534
C    0.9364068243  -1.0136711313  -1.3386724126
C   -2.6410102598   3.0050894717  -1.9700475180
C    2.8704716502  -0.3341032646  -0.0470349696
C    2.0044669960   0.2916744897   0.8447727420
C    2.3038133706  -0.9819898095  -1.1478808457
C    4.3306861436  -0.3272781774   0.1685528190
C    5.1042986690  -1.4420595618  -0.1617496064
C    4.9740629536   0.7847069574   0.7157923547
C    6.4752175308  -1.4448012447   0.0466134386
C    6.3445899614   0.7804961255   0.9283473167
C    7.1021271292  -0.3338223037   0.5941184933
H   -3.5710259820  -0.9831301964  -1.1044704234
H   -1.9355232715   0.3666950622   1.0623907420
H   -5.8913262918  -1.7508514813   0.6314022578
H   -4.9705647992  -2.8454287244  -0.4016769749
H   -5.1826038083  -3.2131793243   1.3058646145
H   -2.3995968888  -3.0427956533  -0.1207100090
H   -2.8031695155  -3.5115081194   1.5244752158
H   -1.6269251899  -2.2466551038   1.2528382024
H   -2.9151413188  -0.6031792792   2.6898221341
H   -4.0206870236  -1.9069202148   3.0617796720
H   -4.6499173559  -0.3798322086   2.4626221889
H   -4.7531495629   0.8340662703  -0.7804632125
H   -1.5124765649   2.8201879231   0.9459003135
H    0.0148859332   0.7605740702   1.4104299278
H    0.5190438873  -1.5183855709  -2.2008733945
H   -2.9474979785   3.4903872744  -2.8836354698
H    2.3963016806   0.7918038983   1.7214636884
H    2.9389485399  -1.4581116368  -1.8841853442
H    4.6308996953  -2.3282813928  -0.5661998402
H    4.4047920324   1.6726379984   0.9618642627
H    7.0531047703  -2.3229259077  -0.2117051519
H    6.8227048488   1.6554700468   1.3498658879
H    8.1717392901  -0.3366177846   0.7592541395
*