! 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   4.7503851424   3.5270162097   1.2775965392
O   -2.2187659233  -0.7131390993  -1.8113456367
N   -1.2516080427  -2.9478814648  -0.1687344218
N   -0.9638375180  -3.1714416929  -1.4538253637
N    0.3850763661  -4.3729768521  -0.1431838719
C   -2.1823161680  -0.6392548045  -0.4030514659
C   -3.3750511363   0.2698696293   0.0242917508
C   -0.9487990204   0.1723249095   0.0589432319
C   -2.8590740893   1.6804647794  -0.3297072203
C   -1.3236024575   1.6171921014  -0.3029703064
C   -2.3072541981  -2.0336793364   0.2211059330
C    0.4063452103  -0.2421100970  -0.5264338808
C   -3.6488925518   0.1871721682   1.5304055810
C   -4.6730928245  -0.0531843146  -0.7099112766
C    1.5065593736   0.6874669665  -0.0916742380
C   -0.4415013983  -3.6720238341   0.6011540531
C    2.0093784046   0.6312151840   1.2067426723
C    2.0363100836   1.6401563827  -0.9563142155
C    3.0028193623   1.4968559995   1.6366019990
C    3.0314736770   2.5169797596  -0.5466736848
C    0.0274628519  -4.0279933342  -1.3907390078
C    3.5056176767   2.4381225527   0.7515899137
H   -0.8777777213   0.0841432717   1.1485074167
H   -3.2537457714   2.4194791865   0.3706804457
H   -3.2117181938   1.9787590750  -1.3190304794
H   -0.9198501342   1.8692337458  -1.2860964208
H   -0.8864017286   2.3276891696   0.3986832457
H   -3.2629978490  -2.4848934963  -0.0549531006
H   -2.2714510942  -1.9749332977   1.3064316272
H    0.3522189850  -0.2493899164  -1.6171135301
H    0.6722546079  -1.2527951953  -0.2119783818
H   -4.0650225221  -0.7777123024   1.8274129056
H   -2.7654265569   0.3720407728   2.1442254914
H   -4.3879813080   0.9417734892   1.8056185265
H   -5.4591606608   0.6326887124  -0.3872697620
H   -4.5784724851   0.0485574751  -1.7893330601
H   -5.0298780631  -1.0636683915  -0.4981118038
H   -1.6821058464  -1.4667224898  -2.1019637749
H   -0.4879295902  -3.6566502089   1.6787521042
H    1.6258549640  -0.1055392031   1.9032911947
H    1.6733549332   1.7044084748  -1.9749654722
H    3.3801286627   1.4330485054   2.6484348670
H    3.4289309906   3.2485810062  -1.2374756754
H    0.5008159270  -4.4144713781  -2.2797449887
*