! 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   -2.7754609355  -0.7001125773  -1.7816151422
O   -0.8508407494   1.0077784035  -0.6260056213
N   -2.9166760877   1.5878350208   0.0910895728
N   -3.6642526786   1.8112576264  -0.9960075517
N   -4.1079963690   3.3306142245   0.5797749227
C   -3.5351217478  -1.5229220330   0.4220840532
C   -2.4491987034  -0.8074272179  -0.4225039245
C   -1.9383273970   0.5350932447   0.1360816109
C   -3.0462385501  -1.6849030076   1.8634444471
C   -4.8922523074  -0.8173791610   0.4235671465
C   -3.7194251813  -2.9182676316  -0.1838323697
C    0.4037822594   0.5547656798  -0.3905976956
C   -3.1879861421   2.5106523107   1.0202088038
C    0.7595148533  -0.3374880914   0.6150806333
C    1.3910845285   1.0596548908  -1.2348355933
C   -4.3644827831   2.8614261276  -0.6578203211
C    3.0896565262  -0.2075425871  -0.0602376255
C    2.0897722831  -0.7037719727   0.7703236370
C    2.7087020632   0.6819898066  -1.0684797341
C    4.5001840163  -0.6048112137   0.1150803282
C    5.3229526171  -0.8279747206  -0.9906788410
C    5.0465821021  -0.7644316832   1.3900735522
C    6.6498365824  -1.1966326301  -0.8268955645
C    6.3729348240  -1.1351481553   1.5539764242
C    7.1811361168  -1.3518819382   0.4462172881
H   -1.5765069268  -1.4710634167  -0.3825593513
H   -1.6588817941   0.4306172945   1.1867948238
H   -3.7266913195  -2.3302947966   2.4218577274
H   -2.0570401771  -2.1487928574   1.9100007473
H   -3.0010337592  -0.7395246954   2.4080386736
H   -5.2625906889  -0.6252205612  -0.5845141565
H   -4.8861809530   0.1260044163   0.9705068781
H   -5.6318032034  -1.4534254231   0.9148536556
H   -4.1095222433  -2.8745966592  -1.2008004384
H   -4.4241138038  -3.5011164909   0.4124304957
H   -2.7784765327  -3.4735498412  -0.2115400512
H   -3.3758858107   0.0510054154  -1.9004642416
H   -2.7009887630   2.5374541890   1.9825425331
H    0.0323113247  -0.7714793912   1.2879236806
H    1.1194692175   1.7597575155  -2.0148536290
H   -5.0874171970   3.3034042778  -1.3251229031
H    2.3360333235  -1.4142502049   1.5494303431
H    3.4560049133   1.1089817582  -1.7255701047
H    4.9198031697  -0.7330136200  -1.9914801399
H    4.4369017188  -0.5772998112   2.2656502447
H    7.2683438438  -1.3698669260  -1.6982436284
H    6.7778954529  -1.2464305965   2.5517004305
H    8.2166407404  -1.6394660813   0.5741186926
*