! 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    2.1565035398  -2.5060219343   0.7951589580
O    1.9364289947  -1.6356503753  -1.2499980944
O   -0.0302433761   2.1521045057  -1.0067408484
O    2.5275259144   2.7479798765  -0.3966031903
N    0.7277611695  -0.8653913775   0.5618176558
N    0.0143839249   0.1232292495  -0.0496757481
C    0.7553343302  -1.0596646227   1.9983205695
C   -1.4100560867  -0.0139433997  -0.0520503508
C    1.4775185686  -2.3995866100   2.0570939487
C   -2.0139113545  -0.9198661861  -0.9293894835
C   -2.1595884540   0.7478429599   0.8528952935
C    1.6212329242  -1.6645079526  -0.0895104950
C    0.6145315170   1.2908954664  -0.4532001099
C   -3.3971691356  -1.0624433528  -0.8761584458
C   -3.5412494316   0.5778589746   0.8664248138
C   -1.2261852370  -1.7339796943  -1.9086760630
C   -1.5416089559   1.7516322393   1.7801445963
C   -4.1567491213  -0.3216488396   0.0133836035
C    2.1007171651   1.4459935896  -0.1527426308
C    2.9128874177   2.9893157648  -1.7321336948
H   -0.2478491444  -1.1212093868   2.4178765371
H    1.3037247936  -0.2592537607   2.5011748856
H    2.2135835706  -2.4568800240   2.8542876661
H    0.7803907232  -3.2330078841   2.1475109059
H   -3.8827555912  -1.7583523296  -1.5491942634
H   -4.1384640736   1.1577939359   1.5593003350
H   -1.8748493741  -2.1006812224  -2.7034187534
H   -0.4219710077  -1.1651119290  -2.3706937766
H   -0.7794436336  -2.6107700315  -1.4357625668
H   -1.4000573221   2.7121698979   1.2817995631
H   -2.1894583441   1.9268382705   2.6381086600
H   -0.5700777882   1.4462350720   2.1679210509
H   -5.2319558307  -0.4434293647   0.0396579750
H    2.6794631495   0.7168764744  -0.7332641182
H    2.2833155670   1.2316725244   0.9050373472
H    2.0979104847   2.8460377039  -2.4452689938
H    3.7495093379   2.3481972260  -2.0322314058
H    3.2412649813   4.0261092611  -1.7944978635
*