! 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    3.9328565108   1.0451006365  -0.9073021174
O    1.3628881957   1.9022122327   0.6436482226
O    3.4999782623  -0.1826173439   0.9047512544
N    0.7731726281  -0.1614790899   0.0018084538
C    1.9112556931  -0.1530963165  -0.9170824630
C   -0.2012615767  -1.2015397797  -0.0683652118
C   -1.1370403282  -1.1714186244  -1.1098216192
C   -0.1935708808  -2.2302182734   0.8777321497
C    0.5859537516   0.9619788761   0.7394732659
C   -0.6099339379   1.0289703349   1.6678299706
C    2.1751946046  -1.5190564010  -1.5402192032
C    3.1749355243   0.2512319423  -0.1711108411
C   -2.0791858637  -2.1897767903  -1.1840429918
C   -1.1607999786  -3.2280523017   0.7738950466
C   -1.8642412987   1.4315684257   0.9325258208
C   -1.1386853164  -0.0770605104  -2.1328112561
C    0.7910918886  -2.2749980387   2.0071298861
C   -2.0945901582  -3.2107486403  -0.2473207308
C   -1.9429102736   2.6685990811   0.2951420815
C   -2.9533878403   0.5701158114   0.8624781623
C   -3.0851915686   3.0308167570  -0.4036254023
C   -4.0977528770   0.9313573296   0.1655876574
C   -4.1659191370   2.1612553702  -0.4729020694
C    5.2039695453   1.4152107738  -0.3737414629
H    1.7351315827   0.5705279011  -1.7180895568
H   -0.3693896096   1.7715891222   2.4301770841
H   -0.7699793799   0.0823622841   2.1829761061
H    2.3613510131  -2.2833189137  -0.7861844127
H    1.3485243574  -1.8476441257  -2.1674133154
H    3.0551111907  -1.4565566879  -2.1812182669
H   -2.8143022164  -2.1766766422  -1.9794113826
H   -1.1727370674  -4.0311356667   1.5011271311
H   -2.0801199684  -0.0640134447  -2.6802529910
H   -1.0063408286   0.9098380509  -1.6903091141
H   -0.3433423694  -0.2117725812  -2.8705326957
H    0.3695003402  -1.8310374365   2.9130229183
H    1.0481887735  -3.3052009578   2.2539164988
H    1.7121899647  -1.7407090291   1.7874996067
H   -2.8367682904  -3.9960498455  -0.3150748288
H   -1.1061962003   3.3558580266   0.3429430581
H   -2.9057005177  -0.3962047797   1.3503270563
H   -3.1317265853   3.9950175570  -0.8938149650
H   -4.9355832888   0.2472595644   0.1185800965
H   -5.0573507974   2.4428494368  -1.0188365260
H    5.6662305215   2.0554330730  -1.1200548805
H    5.8378421706   0.5443199523  -0.2058376996
H    5.0982161022   1.9707305568   0.5581947506
*