! 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    2.2498687789   0.7737060718  -1.3120305071
O   -2.2570638068   1.4721357404   0.2920941540
O    0.5545546734  -1.2464965768  -0.5913579860
O    2.8788281748   0.5826393720   3.1976701220
O   -5.4814379800  -1.5051211185   1.3249881990
O    5.6190439515  -1.7702672107   0.2766159067
O   -3.0170302472  -1.9821991963  -2.5834447764
O   -0.5512071619  -0.5589828833   1.2157826133
N    2.5404856559   0.7173039107   0.9455743335
N   -3.8628543723   0.0212549575   0.8068782682
N    3.9235510522  -0.4779163632  -0.5456580802
N   -2.6162477517  -0.2273993849  -1.1811106349
C   -0.0126764839   1.0198088620  -0.4824355173
C    1.1100635853   1.5181760707  -1.1462171713
C   -1.1345480557   1.8468370346  -0.3980383140
C    1.1150972850   2.7823433173  -1.7078721107
C   -1.1489948857   3.1072066968  -0.9673147848
C   -0.0195515859   3.5708419650  -1.6202958355
C   -0.0362312428  -0.3258286181   0.1512048275
C    2.9273718793   0.3225431244  -0.2426139026
C   -2.9347870668   0.3651749678  -0.0557077992
C    3.2262711713   0.2310359569   1.9728939382
C   -4.5365745525  -1.0808194318   0.5043478060
C    4.6037020583  -0.9517111250   0.4905485087
C   -3.2971359190  -1.3298947843  -1.4685628568
C    4.2970960090  -0.6342215759   1.8088450670
C   -4.2932750411  -1.8273662562  -0.6427298076
C    1.7666031228   1.4592494638   3.3640332873
C   -5.7158737552  -0.7874441187   2.5323955767
C    5.9394073311  -2.1333249702  -1.0625513647
C   -1.9834413524  -1.4760029385  -3.4244821260
H    2.0039623645   3.1414167779  -2.2091644199
H   -2.0389952728   3.7176624400  -0.8937709183
H   -0.0227809969   4.5573762179  -2.0632748753
H    4.8519859760  -1.0345935326   2.6446905044
H   -4.8400377934  -2.7303421587  -0.8719570169
H    0.5283872178  -2.1042062457  -0.1386106870
H    0.8507668217   1.0320518046   2.9564540995
H    1.6547913838   1.5909587893   4.4371770039
H    1.9446874054   2.4296162057   2.9000544136
H   -6.5042048411  -1.3305962792   3.0474639285
H   -4.8283789198  -0.7593383602   3.1650051331
H   -6.0506121041   0.2320191213   2.3399574830
H    6.7848684686  -2.8124960742  -0.9872429959
H    5.1110833597  -2.6458017605  -1.5522948405
H    6.2277393332  -1.2677513427  -1.6592918561
H   -2.2166552267  -0.4775845361  -3.7950289503
H   -1.0221531351  -1.4493105525  -2.9115894706
H   -1.9236346436  -2.1643388564  -4.2635662494
*