! 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    3.4748308485   1.2925201343  -0.9335513554
O    0.4403474166   1.6202750680  -0.3567990083
O    2.8435293047   0.5054229002   1.0570044870
N    0.6043309524  -0.6136143826  -0.3531296149
C    1.9306892341  -0.4799140789  -0.9524739796
C   -0.0295158981  -1.8883765045  -0.2675089531
C   -0.6596739308  -2.3925314521  -1.4142633466
C   -0.0104860705  -2.6061406414   0.9291607540
C   -0.0708463218   0.5395370167  -0.1151892041
C   -1.4584637282   0.4150016619   0.4841327401
C    2.6901417117  -1.7998943374  -0.9892109954
C    2.7635968812   0.5059336681  -0.1448915792
C   -1.2721227078  -3.6367564809  -1.3440557048
C   -0.6364505811  -3.8522652615   0.9596766757
C   -2.1287318138   1.7473414699   0.6363364204
C   -0.6740234904  -1.6125428084  -2.6947322270
C    0.6307400655  -2.0829786583   2.1788338490
C   -1.2594484170  -4.3649037854  -0.1627815795
C   -3.1333757905   2.1414970383  -0.2402048547
C   -1.7480473457   2.6175169006   1.6551084711
C   -3.7490208231   3.3795580295  -0.1039242442
C   -2.3593919240   3.8540871689   1.7942250691
C   -3.3622312085   4.2399783022   0.9130583012
C    4.3616774861   2.2174693129  -0.3047134696
H    1.8387392386  -0.0981580477  -1.9733288518
H   -1.3695311153  -0.0781893965   1.4568704196
H   -2.0688844171  -0.2537547461  -0.1271878224
H    2.8198562706  -2.2233348965   0.0064287554
H    2.1887768025  -2.5362464765  -1.6149011170
H    3.6786722183  -1.6343492031  -1.4177178990
H   -1.7642472849  -4.0392420696  -2.2209907162
H   -0.6298994404  -4.4231799399   1.8806520420
H    0.3187982938  -1.5517102450  -3.1464870754
H   -1.3280727817  -2.0831413257  -3.4273077366
H   -1.0240677260  -0.5875217619  -2.5582614635
H   -0.1281408496  -1.7949239542   2.9101286168
H    1.2428116299  -2.8532096129   2.6496675182
H    1.2628494063  -1.2170425477   2.0031289108
H   -1.7389246768  -5.3345359164  -0.1206888765
H   -3.4430936431   1.4752681865  -1.0372827495
H   -0.9693745330   2.3246451840   2.3498039811
H   -4.5313108645   3.6693284790  -0.7938476349
H   -2.0525716671   4.5192949786   2.5913343841
H   -3.8403799884   5.2050005469   1.0219631340
H    3.8197551828   2.9192553714   0.3292176457
H    4.8436340311   2.7641033545  -1.1102216214
H    5.1208131825   1.7067309238   0.2873232825
*