! 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   -3.7520347570  -0.8780488539  -1.5051780388
O   -1.0541594265  -0.9273296804  -0.6923253118
N   -2.1400608686   1.0590135276  -0.1683232393
N   -2.1263085236   1.9649316591   0.8145221065
N   -2.2328361550   2.9757777638  -1.1771429499
C   -4.4674524236  -1.0407215555   0.8528099236
C   -3.3333192880  -1.1471646245  -0.1914072866
C   -2.0452822202  -0.3608200770   0.1184984284
C   -5.6074969122  -1.9549561495   0.3884430365
C   -3.9681769019  -1.5506951412   2.2052746886
C   -5.0160883112   0.3770600299   1.0234730682
C    0.2599511276  -0.6791484777  -0.4467881328
C   -2.1948474854   1.6780314586  -1.3551703292
C    1.1578143972  -1.3316317683  -1.2877484040
C    0.7422883528   0.1491557815   0.5593169714
C   -2.1889923643   3.0973790200   0.1647235303
C    3.0283472438  -0.3458717306  -0.1046467995
C    2.5180914077  -1.1664352839  -1.1141418207
C    2.1127701643   0.3048023826   0.7174109609
C    4.4827373201  -0.1804082937   0.0865139239
C    5.3538343794  -0.1578524573  -1.0047220540
C    5.0248824182  -0.0478464000   1.3667968087
C    6.7207603536  -0.0113914887  -0.8214742480
C    6.3910144950   0.1032635482   1.5499971781
C    7.2462286367   0.1203384615   0.4566700844
H   -3.0157639459  -2.1958270679  -0.1818073119
H   -1.7924412075  -0.4439613573   1.1780771505
H   -6.0832730932  -1.6001442140  -0.5264148922
H   -5.2620398945  -2.9756095304   0.2090296174
H   -6.3829771042  -2.0025657562   1.1549061994
H   -4.7904287713  -1.5738364257   2.9221613164
H   -3.1927286540  -0.9183668663   2.6411860345
H   -3.5698475802  -2.5651999544   2.1332971770
H   -4.3067905444   1.0470170055   1.5069314772
H   -5.9086260087   0.3508947899   1.6511626612
H   -5.3229317503   0.8393808059   0.0813585922
H   -4.3793222862  -0.1473557029  -1.5073376021
H   -2.1872616570   1.1628427296  -2.3017613670
H    0.7842428173  -1.9814602363  -2.0692158914
H    0.0882781028   0.6947505599   1.2252598488
H   -2.2026831291   4.0470175074   0.6764352326
H    3.1915863680  -1.7082047009  -1.7662726827
H    2.4611391232   0.9730166404   1.4947483564
H    4.9622573382  -0.2361611924  -2.0115078848
H    4.3776786666  -0.0847731738   2.2344298417
H    7.3764627829   0.0075348718  -1.6826005187
H    6.7883249311   0.1980741125   2.5524801001
H    8.3129526269   0.2346394676   0.5996284026
*