! 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    3.9279479496   0.2721224519   1.3465670235
O    1.3291107240   0.4240482965   0.5422392641
N    2.1961362929  -1.6312777527  -0.1388755403
N    2.5461863212  -2.1789303802   1.0302171314
N    2.0623328507  -3.7709237969  -0.4614014175
C    3.9258921222   1.7780075422  -0.5204833768
C    3.6418147632   0.3438316566  -0.0224599861
C    2.2290868531  -0.1881237078  -0.3236402977
C    3.6314461338   1.8704325496  -2.0188802088
C    3.1281863851   2.8528894948   0.2201499536
C    5.4216314108   2.0424038507  -0.3079723661
C   -0.0105042714   0.3489647588   0.3411111270
C    1.9151149172  -2.5953917007  -1.0201439880
C   -0.6269930214  -0.2339286171  -0.7589693462
C   -0.7937721869   0.9319519533   1.3343440408
C    2.4481126440  -3.4610900611   0.7910660738
C   -2.8125141739   0.3321634497   0.1385004860
C   -2.0128892294  -0.2398925966  -0.8461702344
C   -2.1708919517   0.9257153219   1.2284407991
C   -4.2848162332   0.3099809044   0.0367523270
C   -4.9515105365  -0.8288414339  -0.4198186315
C   -5.0450603983   1.4243437166   0.3968120559
C   -6.3351182520  -0.8526289102  -0.5141430640
C   -6.4287468036   1.4007536685   0.3020155646
C   -7.0802315724   0.2621774529  -0.1537772169
H    4.3101774334  -0.3132522433  -0.6037892314
H    1.9862492099  -0.0207310700  -1.3766996057
H    4.1201468974   1.0726044064  -2.5838650469
H    2.5633803542   1.8340969194  -2.2436148813
H    3.9987719145   2.8181841282  -2.4166309181
H    3.4751384104   3.8412700322  -0.0901882515
H    3.2566940612   2.7909501584   1.3012405544
H    2.0604573647   2.8104507800   0.0063857910
H    5.7000399438   2.0215826320   0.7458788298
H    5.6892324780   3.0273150911  -0.6959298210
H    6.0394874783   1.3080068277  -0.8309624326
H    3.7323365704  -0.6232319540   1.6590128720
H    1.6201700173  -2.3970739447  -2.0392408948
H   -0.0683449983  -0.6748257621  -1.5722912146
H   -0.3171154896   1.3855389659   2.1944841664
H    2.6647716556  -4.1990473847   1.5476774014
H   -2.4677342198  -0.6889414738  -1.7203809584
H   -2.7530198290   1.3729324090   2.0246688664
H   -4.3872527948  -1.7153359035  -0.6833858537
H   -4.5529117340   2.3284820850   0.7349522363
H   -6.8318641147  -1.7497014697  -0.8618878470
H   -6.9983685353   2.2790503148   0.5781957672
H   -8.1599826999   0.2435007518  -0.2264780120
*