! 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    0.1051519828  -1.0278414379   0.8548655645
O   -3.4980993763   0.2140565208   0.0398011377
O   -1.5862857164  -0.7788055345   2.2928768375
O    0.6778038910   0.8866067597  -1.9561269715
N   -0.4052960903   1.5152030628  -0.0514579178
N    1.9361522729   1.3500668357  -0.1321232940
N    4.0372980556   0.9091977999   0.3516469753
C   -0.4859654166   1.1826196919   1.3733081147
C   -1.4661770379   2.0540043778   2.1462541162
C   -1.6740121193   1.5960173979  -0.7793297645
C   -0.7553694369  -0.3139676883   1.5574588385
C    0.6912622898   1.2142676311  -0.7911533348
C   -1.1270527155   3.5331785835   2.0708150748
C   -2.4477553129   0.3235956225  -0.8081208306
C    0.0512697011  -2.4603510743   0.9509771437
C    1.1590909204  -3.0219195296   0.0899129305
C   -2.3092675136  -0.8304073123  -1.5074650010
C    0.9398997562  -2.8103167782  -1.4090181806
C    2.3633315094   2.3596908718   0.7032900823
C    2.9972029491   0.5144750996  -0.3164669842
C   -3.3348805795  -1.7076682743  -1.0475706608
C   -4.0208993887  -1.0169176169  -0.1073248921
C    3.6588998051   2.0660638192   0.9832768597
C    2.1274247686  -3.2205976486  -2.2191306483
C    2.7711786377  -2.4237242593  -3.0647204606
H    0.4960977215   1.3458377896   1.8221924655
H   -2.4945438574   1.8810004452   1.8287657668
H   -1.4220220780   1.7341334906   3.1875971957
H   -1.4602796390   1.9241908754  -1.7932078165
H   -2.2768088038   2.3839879522  -0.3291518572
H   -0.1287045751   3.7346554732   2.4624431778
H   -1.1714567206   3.9268258190   1.0546613807
H   -1.8301987433   4.1106821095   2.6703466509
H   -0.9281382485  -2.8135967764   0.6206570260
H    0.1863223312  -2.7570670300   1.9925783722
H    1.2257641320  -4.0917904314   0.3032920404
H    2.1137485057  -2.5899401879   0.4039548310
H   -1.5634831344  -1.0321592912  -2.2588168802
H    0.7059017576  -1.7656980219  -1.6199263769
H    0.0659696672  -3.3944630765  -1.7178802002
H    1.7403874918   3.1940247945   0.9774350456
H    2.9355418168  -0.3698464997  -0.9324807087
H   -3.5343645525  -2.7146464027  -1.3769987643
H   -4.8739439343  -1.2581600102   0.5067431228
H    4.3425693957   2.6291466196   1.5989714531
H    2.4767683070  -4.2416412974  -2.0844664824
H    3.6322884310  -2.7663948496  -3.6247767766
H    2.4561522535  -1.3998356482  -3.2378364281
*