! 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    1.1973981378  -1.6094756914  -0.1786991777
O   -2.3762940387   2.4127671998   0.7627336660
O    0.2142338530  -2.6047380690  -1.9297075957
O    1.2851064996   0.5916935462  -2.1204333377
N   -0.2291447369   0.6021671704  -0.4459963933
N    1.2952593632   2.3812419830  -0.7308701655
N    1.4091336746   4.5158676542  -0.2012204859
C   -0.7921607039  -0.6349554529  -0.9763005982
C   -1.6107223645  -0.4561824835  -2.2534128546
C   -0.4989896427   0.8774556011   0.9669780757
C    0.2715308692  -1.7206178258  -1.1147841907
C    0.7918435381   1.1287268082  -1.1513473326
C   -2.7391637352   0.5506813305  -2.1000000884
C   -1.9170353806   1.2285461879   1.2237282155
C    2.2992542761  -2.5300328905  -0.1292648332
C    2.2160776871  -3.3983697563   1.1069156714
C   -2.9195714508   0.5598357509   1.8436329169
C    1.0133488507  -4.3280840531   1.1277800170
C    2.6213336433   2.7401043945  -0.8351874200
C    0.6119498694   3.5045974100  -0.3567589368
C   -4.0767363775   1.3913973300   1.7502139570
C   -3.6842757434   2.4984496322   1.0809801045
C    2.6677013002   4.0493503799  -0.4841910252
C    0.9525050878  -5.2624314868   2.2951901611
C    1.8260050398  -5.3523625044   3.2917785732
H   -1.4849967402  -1.0034880848  -0.2111429035
H   -0.9682455827  -0.1760442901  -3.0883060702
H   -2.0342454898  -1.4296330007  -2.5040909554
H    0.1733788769   1.6532330760   1.3296606053
H   -0.2623885682  -0.0167819516   1.5481184993
H   -3.3373111849   0.5789604056  -3.0115343197
H   -3.4093061613   0.2876886373  -1.2789968184
H   -2.3725406590   1.5617053719  -1.9256954550
H    3.1984110554  -1.9136230044  -0.0986640552
H    2.3354045996  -3.1347204670  -1.0359106988
H    2.2258444754  -2.7666384619   1.9995499054
H    3.1394530634  -3.9839924830   1.1336806404
H   -2.8452171305  -0.4097676080   2.3099600958
H    0.9879252250  -4.9235078163   0.2081016439
H    0.0832750204  -3.7487434776   1.1160371618
H    3.3894669736   2.0419759746  -1.1200581212
H   -0.4600065124   3.5237595213  -0.2481917475
H   -5.0646041751   1.1886257315   2.1304157044
H   -4.1979464459   3.3956853482   0.7752736135
H    3.5374336317   4.6836086621  -0.4192189065
H    0.0912555427  -5.9246223263   2.3040358182
H    1.6824260389  -6.0663675098   4.0929119022
H    2.7090075567  -4.7289130315   3.3623183039
*