! 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   -4.4196024856   0.7619737983   0.4813534792
O   -1.3231774150  -0.6615660875  -0.4727220604
N   -2.2526446808   1.4192986006  -0.9431054150
N   -2.0566741456   2.6696797115  -0.5219050729
N   -2.4783316287   2.6390066681  -2.7189054640
C   -3.7346014235  -1.5296592986   1.0685089737
C   -3.6238282277  -0.3303182593   0.0880202798
C   -2.2273127959   0.2962764428  -0.0235087827
C   -5.2209754610  -1.7422115869   1.3840148377
C   -3.2183265195  -2.8183464208   0.4221194974
C   -2.9894051373  -1.2668977297   2.3770326739
C    0.0113370464  -0.4920764422  -0.2620950040
C   -2.5079512554   1.4143225368  -2.2550777205
C    0.5921384937   0.6550164014   0.2643343232
C    0.8152054472  -1.5740250452  -0.6093102955
C   -2.1997199176   3.3668716321  -1.6181158384
C    2.7907177403  -0.3704508796   0.1105202707
C    1.9675463594   0.7006244476   0.4460692583
C    2.1826152688  -1.5093695580  -0.4236580345
C    4.2526017035  -0.2993080031   0.3013159016
C    4.8020364544   0.3718067881   1.3958447337
C    5.1229972154  -0.8951215799  -0.6137538671
C    6.1761009907   0.4498068021   1.5659922344
C    6.4969817032  -0.8205890744  -0.4416335435
C    7.0303477335  -0.1457439225   0.6479118004
H   -3.9237060577  -0.6884572557  -0.9088378313
H   -1.9410444931   0.7156849306   0.9461262335
H   -5.8201871704  -1.8701926641   0.4777830756
H   -5.3474973026  -2.6489735133   1.9781214571
H   -5.6495054283  -0.9231837615   1.9631708236
H   -3.6962549629  -3.0023652621  -0.5434722089
H   -3.4492969467  -3.6726176822   1.0616593692
H   -2.1419765787  -2.8190638323   0.2652488898
H   -3.3006123965  -0.3297289965   2.8429549862
H   -1.9055348644  -1.2363302175   2.2453959062
H   -3.1924997349  -2.0654540294   3.0934302404
H   -5.3369558854   0.5731443860   0.2648838346
H   -2.7002030441   0.5176507065  -2.8232772176
H    0.0138091294   1.5318578347   0.5210333375
H    0.3638142617  -2.4707071589  -1.0152206302
H   -2.0963533894   4.4406703418  -1.6288078803
H    2.3988601954   1.6134863503   0.8370365342
H    2.7806847439  -2.3746915750  -0.6800666347
H    4.1521437357   0.8232241168   2.1354527392
H    4.7266577010  -1.4047361051  -1.4834249521
H    6.5800524514   0.9717253222   2.4240602286
H    7.1526352378  -1.2840269429  -1.1676499846
H    8.1027545162  -0.0844071350   0.7804239849
*