! 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    3.9016681076   0.2492504724   1.3651435023
O    1.3304130309   0.4899158372   0.4892513883
N    2.1502251114  -1.5934891386  -0.1688200502
N    2.4145824937  -2.1540928724   1.0166461594
N    1.9760684965  -3.7276497563  -0.5090658069
C    3.9970405173   1.7625104609  -0.4886368545
C    3.6539505867   0.3348274834  -0.0100705420
C    2.2329714767  -0.1525846490  -0.3508433800
C    3.7364299737   1.8825281073  -1.9910650939
C    3.2219110149   2.8548866701   0.2506043740
C    5.4962952673   1.9728991552  -0.2433045533
C   -0.0100516087   0.3963105215   0.2951379841
C    1.8958894489  -2.5471669946  -1.0698068948
C   -0.6239333147  -0.1984277366  -0.7996445464
C   -0.7935480699   0.9725651067   1.2917557112
C    2.2952261737  -3.4321276070   0.7659180851
C   -2.8103345894   0.3325475882   0.1151110743
C   -2.0103788715  -0.2292768376  -0.8749520284
C   -2.1707718225   0.9435958851   1.1964993696
C   -4.2830734760   0.2813487535   0.0334173282
C   -4.9353697924  -0.8764662328  -0.3941112309
C   -5.0575241177   1.3864364833   0.3910988600
C   -6.3199000747  -0.9284922398  -0.4592611537
C   -6.4418521298   1.3346897581   0.3251586896
C   -7.0792525205   0.1765480838  -0.0991634953
H    4.3155207259  -0.3414261646  -0.5765242902
H    2.0248825350   0.0212630408  -1.4108164166
H    4.2275770740   1.0877446513  -2.5582826457
H    2.6735667850   1.8650300050  -2.2412334836
H    4.1251940844   2.8318040337  -2.3640953729
H    2.1575089418   2.8491849767   0.0177917546
H    3.6069317364   3.8349459700  -0.0399912847
H    3.3292722899   2.7736922369   1.3324842517
H    5.7471182936   1.9555177843   0.8173746427
H    5.8111995513   2.9412646944  -0.6371311369
H    6.0977330896   1.2080810897  -0.7411302865
H    3.6932730113  -0.6453983633   1.6683825155
H    1.6674669694  -2.3375611825  -2.1034589244
H   -0.0614577578  -0.6303118440  -1.6149016734
H   -0.3149000492   1.4358514175   2.1453934132
H    2.4431726660  -4.1791365221   1.5299329643
H   -2.4669565152  -0.6896074927  -1.7423203121
H   -2.7565494624   1.3833961531   1.9940153236
H   -4.3578782844  -1.7548056825  -0.6558663443
H   -4.5749904788   2.3038311826   0.7057727485
H   -6.8065727030  -1.8395898669  -0.7832074803
H   -7.0235647345   2.2052388423   0.6000917970
H   -8.1596919582   0.1353460256  -0.1476555189
*