! 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   5.4729267002  -0.0384966655  -0.0266999741
N   -3.8004253405   0.8558577648   0.2626928218
N   -4.0738292275   1.1846141727   1.5290123079
N   -5.8376277171   0.1823648853   0.5821758759
N   -2.4860318888  -2.2485529657  -0.8258791519
C   -1.4412917571   0.0313540599  -0.0898518749
C   -1.1115441635  -0.0968191441   1.4151585602
C   -2.5200977363   1.1236289855  -0.3377937736
C   -0.2470678532   0.4083413584  -0.9638550554
C   -0.1354590134  -1.2098830308   1.8096436236
C    1.2889657074  -0.9779089955   1.3901943111
C   -2.0076519892  -1.2482808947  -0.5207856114
C    0.5875843799   1.4484824423  -0.5643840202
C    0.0038498812  -0.2212313137  -2.1775864816
C    1.8342258684  -1.6308798318   0.2907180602
C    2.0827085219  -0.0585054390   2.0702801396
C    1.6721301501   1.8208496238  -1.3414317175
C    1.0865200053   0.1565564479  -2.9598569341
C   -4.8629573894   0.2591384546  -0.2886066703
C    1.9298915435   1.1724549300  -2.5408953618
C    3.1182731951  -1.3524176445  -0.1496865679
C    3.3715090105   0.2307617027   1.6505526698
C   -5.3021124978   0.7606289084   1.6756425045
C    3.8736852431  -0.4138823872   0.5319341221
H   -2.0444988791  -0.2714973895   1.9518831707
H   -0.7435228887   0.8680755998   1.7698451937
H   -2.1518684140   2.0734687579   0.0472749439
H   -2.6709688271   1.2385026495  -1.4102981504
H   -0.4895807065  -2.1710827239   1.4274876384
H   -0.1817918407  -1.2897854024   2.8981665242
H    0.4136615185   1.9705278474   0.3674188187
H   -0.6311325117  -1.0262708010  -2.5262669658
H    1.2447580714  -2.3615174424  -0.2495376464
H    1.6893281838   0.4557635449   2.9398146136
H    2.3206581115   2.6181549250  -1.0030926676
H    1.2696256521  -0.3533653405  -3.8968093785
H   -4.8787951573  -0.0865138538  -1.3106466289
H    2.7807889850   1.4604216974  -3.1444051755
H    3.5165256352  -1.8573698140  -1.0191129668
H    3.9716310492   0.9530461568   2.1877532080
H   -5.8367333788   0.8769237122   2.6055679269
*