! 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   -0.2691356825  -1.1977698341   0.0372070228
O   -2.3165876445   0.0549331562  -1.9666716831
O   -1.1364786580  -1.1354863563   2.0969344742
O   -0.1284454040   3.1999648109  -1.5615546836
N   -0.5964462146   1.5709992419  -0.0434982362
N    1.6103708015   2.0112076388  -0.7294600511
N    3.5126203600   0.9269170071  -0.9531442986
C   -0.1813459359   0.8721712102   1.1686470934
C   -0.6233502276   1.5869879341   2.4452977934
C   -2.0370188362   1.7335067961  -0.2417936300
C   -0.6110903612  -0.5938056861   1.1596410631
C    0.2263449457   2.3151212221  -0.8158357886
C   -0.1643306836   3.0351173840   2.4855982599
C   -2.6808511589   0.4952839073  -0.7433765101
C   -0.5156839317  -2.6097490240  -0.0887936912
C    0.5155313218  -3.4523351868   0.6360502331
C   -3.6103726823  -0.3342206781  -0.2114949112
C    1.9419512026  -3.2113632713   0.1666784455
C    2.6065603143   2.9585272991  -0.6736926054
C    2.2209413548   0.8042174798  -0.9150412934
C   -3.8311016016  -1.3602576131  -1.1798080224
C   -3.0135329800  -1.0719671593  -2.2177763155
C    3.7674840461   2.2639592154  -0.7910635991
C    2.9842370655  -4.0582163506   0.8269079715
C    2.7931232910  -4.9556867715   1.7871990962
H    0.9099335577   0.8483343056   1.1926896767
H   -1.7044507753   1.5265717506   2.5849510193
H   -0.1838277926   1.0474313310   3.2852975637
H   -2.2034827407   2.5603050270  -0.9300800674
H   -2.5150868586   2.0180987155   0.6955995021
H    0.9164261982   3.1192306753   2.3512571351
H   -0.6452539671   3.6507619525   1.7237977152
H   -0.4046666149   3.4795036031   3.4513646947
H   -0.4800611604  -2.7957421324  -1.1617324210
H   -1.5230346837  -2.8430474139   0.2581721669
H    0.2381368411  -4.4946646158   0.4530124527
H    0.4359361229  -3.3011305041   1.7146895852
H   -4.0791085749  -0.2317745291   0.7542984456
H    2.2245730395  -2.1641208197   0.3212996337
H    2.0075990059  -3.3655248520  -0.9165821105
H    2.4009073512   4.0064405491  -0.5358555001
H    1.6615848337  -0.1081683109  -1.0453998139
H   -4.5030023614  -2.1998385805  -1.1058295269
H   -2.8309675626  -1.5537175284  -3.1651419940
H    4.7730671804   2.6530839524  -0.7674132467
H    3.9962686607  -3.8947549371   0.4671480050
H    3.6256523244  -5.5107005835   2.2011646232
H    1.8181248876  -5.1776953982   2.2039305102
*