! 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
Cl   6.0459597042   1.6307105291  -0.5026675231
O   -2.4151219089  -1.1328051124  -1.2667707093
N   -2.7005982317   1.4893103575  -0.1742796090
N   -1.7245455556   2.3996037539  -0.1893488168
N   -3.3166398127   2.9419449700  -1.6651254724
C   -1.8229429296  -0.8201175226  -0.0210129305
C   -1.7871309523  -2.0923042680   0.8393960749
C   -0.3202815144  -0.5416447380  -0.2488705995
C   -0.6758445715  -2.9341328542   0.1867241174
C    0.2079072526  -1.9430208713  -0.5986067477
C   -3.0982186361  -2.8302571532   1.1565793704
C   -2.6282862834   0.2979450724   0.6435218010
C    0.4142966687   0.0621303630   0.9587114472
C   -3.8499849849  -3.4270399216  -0.0299710728
C   -2.8145820664  -3.9240286890   2.1864533912
C    1.8256216230   0.4522890341   0.6173314719
C   -3.6403870044   1.8222380097  -1.0603704556
C    2.9186313524  -0.2698148509   1.0855588671
C    2.0700818582   1.5544305527  -0.2012606443
C    4.2187902539   0.0842763509   0.7497214310
C    3.3592847449   1.9237276352  -0.5496179824
C   -2.1368528968   3.2498759355  -1.0961863659
C    4.4270600892   1.1797350870  -0.0700957478
H   -1.4144355171  -1.7622270651   1.8166814146
H   -0.1957846130   0.1522652986  -1.0881179663
H   -1.0892852313  -3.6911422512  -0.4812823913
H   -0.1051701036  -3.4723756720   0.9443166531
H    1.2656759879  -2.0475173130  -0.3529056837
H    0.1285503090  -2.1229600142  -1.6709107563
H   -3.7695561992  -2.1101536410   1.6394470122
H   -2.2265615906   0.5741787759   1.6169635532
H   -3.6529108076  -0.0383017614   0.8051535287
H    0.4281410522  -0.6438498818   1.7927476670
H   -0.1101538417   0.9532988412   1.3058480257
H   -2.0774664564  -0.5323763567  -1.9402049197
H   -3.2300041942  -4.1167721242  -0.6061097679
H   -4.7088594511  -3.9983465513   0.3302046832
H   -4.2285675805  -2.6701473690  -0.7125946336
H   -2.2033819142  -4.7255075717   1.7649699393
H   -3.7419561755  -4.3781374642   2.5407485294
H   -2.2874031483  -3.5317716092   3.0589665534
H   -4.5316751216   1.2356697299  -1.2191746592
H    2.7626556928  -1.1256816441   1.7313913530
H    1.2384048215   2.1443508668  -0.5695741956
H    5.0533717657  -0.4918143605   1.1263755942
H    3.5264311827   2.7832658549  -1.1849483367
H   -1.5663531698   4.1305274851  -1.3489945599
*