! 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    2.8357435446   0.4461215597   0.8763244133
O    0.5150645384   1.6548929461  -0.3859161371
O    3.5690865873   1.3060438972  -1.0471194871
N    0.6486077553  -0.5824700345  -0.4612201418
C    1.9470080251  -0.4598451049  -1.1243640080
C   -0.0153480207  -1.8448080239  -0.4124307836
C   -0.6964397586  -2.2787038195  -1.5596892387
C    0.0206272070  -2.6174457058   0.7488169930
C    0.0009211875   0.5727186878  -0.1595418839
C   -1.3627832984   0.4473760600   0.4938062327
C    2.6974388768  -1.7859415768  -1.1768160403
C    2.8433538359   0.5599640357  -0.4393326238
C   -1.3399181819  -3.5083222383  -1.5266910082
C   -0.6381842650  -3.8471717508   0.7424073815
C   -2.0300017765   1.7793789009   0.6609139746
C   -0.7359423741  -1.4390218809  -2.8014692732
C    0.7203950056  -2.1782058053   1.9996385675
C   -1.3088171346  -4.2913591617  -0.3813270000
C   -1.6624785387   2.6322577971   1.6983209914
C   -3.0171619043   2.1920133491  -0.2269972612
C   -2.2688775095   3.8707010328   1.8445598394
C   -3.6270377916   3.4319720008  -0.0847336968
C   -3.2528397456   4.2756239618   0.9509334781
C    3.6486108670   1.3521660060   1.6173896999
H    1.8117393430  -0.0936169001  -2.1463524049
H   -1.2317932205  -0.0393382380   1.4653351088
H   -1.9970058171  -0.2269561431  -0.0858856155
H    3.6648643601  -1.6321417595  -1.6547653342
H    2.8715687284  -2.1987962856  -0.1834436156
H    2.1631615881  -2.5276147864  -1.7682525182
H   -1.8709446768  -3.8567824455  -2.4040392721
H   -0.6200998238  -4.4603147472   1.6356999871
H   -1.0334777361  -0.4083585263  -2.6033285243
H    0.2349691802  -1.4003975859  -3.2987662994
H   -1.4432187921  -1.8462139992  -3.5216727098
H    1.2835638293  -1.2586287299   1.8725807035
H    0.0039370161  -2.0208050220   2.8085255497
H    1.4147521390  -2.9470143929   2.3420083180
H   -1.8128075259  -5.2492618538  -0.3676845271
H   -0.8978566188   2.3246941324   2.4019993340
H   -3.3170968253   1.5388065450  -1.0384481356
H   -1.9732822990   4.5223047243   2.6569591124
H   -4.3943347825   3.7372907744  -0.7846581189
H   -3.7264888070   5.2423096330   1.0643230966
H    3.4755106057   1.1225113833   2.6650780615
H    3.3662600172   2.3878713939   1.4276227798
H    4.7068373352   1.2195126341   1.3927435154
*