! 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   -0.0758301994  -1.0097783682   0.4411734947
O   -3.7839945967   0.5496920848  -0.1351406776
O   -1.8217409621  -0.7850873605   1.8187122589
O    0.3108308034   1.1461920566  -2.3000850966
N   -0.5616237852   1.6415915480  -0.2544045278
N    1.7500618189   1.3904343380  -0.5701803063
N    3.8582200386   0.8127326820  -0.3184827379
C   -0.5435641214   1.1727334173   1.1358878390
C   -1.3868389325   2.0357691688   2.0657736539
C   -1.8776142379   1.8678711966  -0.8515691038
C   -0.9193324583  -0.3112943322   1.1800389095
C    0.4471819650   1.3630270665  -1.1178440572
C   -1.0098568916   1.8449883011   3.5280242349
C   -2.7155525868   0.6413306538  -0.9602775283
C   -0.2745790200  -2.4249792587   0.3090830938
C    0.9169585463  -2.9940964877  -0.4242155870
C   -2.6298055022  -0.4802283885  -1.7193119999
C    2.2225530112  -2.9119583288   0.3679199573
C    2.2783448160   2.2475214797   0.3719165688
C    2.7575279916   0.5583224740  -0.9574881551
C   -3.7161716686  -1.3161070070  -1.3254555699
C   -4.3768659621  -0.6372316934  -0.3591908781
C    3.5754539261   1.8712608051   0.5074011109
C    3.3654554708  -3.5237553083  -0.3765865174
C    4.4770305122  -2.8864584010  -0.7257409657
H    0.4847404294   1.2194944062   1.4979448446
H   -1.2208903801   3.0811537494   1.7944948413
H   -2.4513615605   1.8403381715   1.9324313061
H   -1.7302439693   2.3161684200  -1.8319725255
H   -2.3984745344   2.6162014930  -0.2541999052
H   -1.1798130097   0.8251662713   3.8715148238
H    0.0400623866   2.0871444497   3.7031695333
H   -1.6063449776   2.5037690074   4.1593155660
H   -1.1977009722  -2.6036239701  -0.2472316325
H   -0.3794568567  -2.8811110683   1.2964937408
H    1.0248785066  -2.5005108036  -1.3944227363
H    0.6874056700  -4.0412487276  -0.6404605203
H   -1.8802580602  -0.6885795000  -2.4654503535
H    2.0846735259  -3.4428227505   1.3167448636
H    2.4601060181  -1.8762528223   0.6206408102
H    1.7147735015   3.0533080831   0.8113188518
H    2.6118908116  -0.2207107131  -1.6894683793
H   -3.9686285599  -2.2906658491  -1.7110877132
H   -5.2535914185  -0.8593115241   0.2278620428
H    4.3244536127   2.3117967164   1.1463327380
H    3.2526986967  -4.5708726854  -0.6482206478
H    5.2689128464  -3.3899451312  -1.2666001474
H    4.6431164675  -1.8432662183  -0.4784872836
*