! 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    3.9557985972   0.1229454518   1.4038698168
O    1.3459137025   0.4211113844   0.6208451809
N    2.1991102266  -1.6028037635  -0.1566639164
N    2.1277741901  -2.3633570095  -1.2526403403
N    2.2117914921  -3.6387433004   0.5828100564
C    3.9476568108   1.8201233969  -0.3924672371
C    3.6528391365   0.3677526851   0.0552096327
C    2.2473776898  -0.1538385990  -0.2721914711
C    3.1428919187   2.8769216743   0.3672751100
C    5.4398549372   2.0728445243  -0.1502040186
C    3.6712220305   1.9586708447  -1.8909797845
C    0.0065181163   0.3401276220   0.3965446028
C    2.2521323654  -2.3761243312   0.9334648004
C   -0.7984942683   0.9524477302   1.3525470723
C   -0.5791332009  -0.2900318995  -0.6944340679
C    2.1397017563  -3.5745642221  -0.7613930105
C   -2.7873517761   0.3022297909   0.1314966507
C   -2.1730816612   0.9311702309   1.2175216707
C   -1.9623606504  -0.2998322518  -0.8142637519
C   -4.2571452030   0.2678706613  -0.0017830908
C   -5.0733418536   0.1249538813   1.1221978007
C   -4.8672087506   0.3703946125  -1.2536461603
C   -6.4540156948   0.0856915342   0.9985300033
C   -6.2478255349   0.3279259313  -1.3778031064
C   -7.0479270911   0.1856996194  -0.2522448864
H    4.3320780882  -0.2699241680  -0.5212471587
H    1.9992397792   0.0579051481  -1.3152711682
H    3.2733344245   2.8112493789   1.4502031988
H    3.4867820692   3.8723753134   0.0780366659
H    2.0750973334   2.8342260801   0.1548092895
H    6.0622333205   1.3450443956  -0.6771197675
H    5.7001952545   2.0276883065   0.9080139471
H    5.7196071071   3.0642977599  -0.5126146464
H    2.6063013745   1.9320723494  -2.1305906109
H    4.1648657570   1.1752992169  -2.4715755574
H    4.0475898087   2.9161778943  -2.2556554909
H    3.4165607742   0.6930557201   1.9639089527
H    2.3064164894  -1.9935207139   1.9391213423
H   -0.3423582950   1.4522865776   2.1979102797
H    0.0017474536  -0.7951909673  -1.4539116722
H    2.0904900008  -4.4461224221  -1.3953549132
H   -2.7742174647   1.4324642196   1.9655828555
H   -2.3958873145  -0.8179351373  -1.6604996091
H   -4.6280690699   0.0208972492   2.1040758501
H   -4.2604310715   0.5039517604  -2.1408813535
H   -7.0669841223  -0.0322074105   1.8829547992
H   -6.6994239375   0.4144857894  -2.3577745297
H   -8.1254403999   0.1530658314  -0.3489352909
*