! 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   -0.8061705826  -2.7907268878  -0.3079285165
O    2.6076853119   2.3116078921   0.2156018322
O    0.5990439947   3.2945653606   0.2650434389
N   -0.9263731669  -0.5233779348  -0.2059885847
N    1.1154906437  -1.5979182356  -0.5140365619
N   -1.4724009443   1.5815620358   0.0661686423
N    0.8547425269   1.0127737464  -0.0289673807
C    2.9238236889  -2.8010990727   0.6622039452
C    2.0376939445  -2.7127265357  -0.5746634746
C   -2.3286271550  -0.4614383493  -0.1762657181
C    3.7601585617  -1.5545453731   0.9441051535
C   -2.6565110105   0.8824483877  -0.0065753753
C   -0.4230441013   0.7542177180  -0.0525121012
C   -0.1937140367  -1.7410005988  -0.3402169294
C   -3.3297528959  -1.4143383899  -0.2903586232
C   -3.9616618375   1.3301792109   0.0588680252
C    4.7022152237  -1.1667951092  -0.1875400053
C   -4.6454096548  -0.9697194900  -0.2257124273
C   -4.9612227310   0.3750427975  -0.0535969366
C    1.2803770709   2.2879372129   0.1574631794
C    3.2238431375   3.5785355025   0.4114263445
H    3.5874982464  -3.6610622048   0.5305967325
H    2.2983900511  -3.0232867211   1.5313626838
H    1.4734860964  -3.6354479890  -0.6943981647
H    2.6458022199  -2.6044033541  -1.4753376956
H    3.1085040131  -0.7073718178   1.1801444900
H    4.3436459807  -1.7349035295   1.8504164667
H    1.4864737630  -0.6500400312  -0.4510994961
H   -3.1166388904  -2.4614401617  -0.4231476571
H   -4.1881684073   2.3794614074   0.1915079618
H    4.1678834240  -0.8372607894  -1.0806814584
H    5.3530523959  -0.3440355427   0.1115207482
H    5.3429371659  -2.0022588448  -0.4788631045
H   -5.4427497055  -1.6956318334  -0.3120349073
H   -5.9975702175   0.6813318501  -0.0074564736
H    3.0637304011   4.2422691039  -0.4406782987
H    2.8708544508   4.0704942934   1.3196341419
H    4.2894768935   3.3809973487   0.5096152851
H   -1.3548659734   2.5788261552   0.1835476197
*