! 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    0.6261610571  -0.5729297591   0.6478210533
O   -3.2715123161   0.0441731668   0.2709731794
O   -0.9220912886  -0.4233103313   2.2527933346
O    0.4333130477   1.0018228580  -2.3716884901
N   -0.4084346495   1.7449278447  -0.3874696504
N    1.8842448186   1.8718372466  -0.8657489970
N    4.0740514685   1.7551357482  -0.6832668197
C   -0.2076957855   1.5732493218   1.0562283967
C   -1.1683770858   2.4096745441   1.8929758205
C   -1.7735983311   1.5667933393  -0.8836909477
C   -0.2394115035   0.0819375686   1.4012229603
C    0.5864846181   1.4856000462  -1.2735450747
C   -0.6773219704   2.6063408675   3.3201553719
C   -2.3239705679   0.1964228630  -0.6840310270
C    0.6637942991  -2.0050131717   0.7187349480
C    1.5138565959  -2.4942328283  -0.4329594572
C   -2.0543354577  -1.0069484146  -1.2504431429
C    1.5099116129  -4.0215582774  -0.5275030569
C    2.2783158468   3.0045288340  -0.1859585657
C    3.0153365092   1.1671246349  -1.1493386471
C   -2.8856917868  -1.9593331806  -0.5902407705
C   -3.5986576925  -1.2602669497   0.3230012039
C    3.6289326952   2.9085023926  -0.0887490402
C    0.1716637850  -4.5684704411  -0.9121474791
C   -0.5776560262  -5.3630074737  -0.1575973835
H    0.8030333337   1.9047403384   1.3022149002
H   -1.2580502455   3.3887032931   1.4161590936
H   -2.1672692099   1.9723954321   1.9059230396
H   -1.7849685589   1.8286252890  -1.9396533614
H   -2.4139604432   2.2953645236  -0.3863803245
H    0.2965584006   3.0989979328   3.3421857967
H   -1.3740007273   3.2369445047   3.8728475484
H   -0.5892631706   1.6662067922   3.8631800681
H   -0.3523130945  -2.3992397801   0.6554411774
H    1.0891170639  -2.3131428945   1.6773587637
H    2.5415609022  -2.1446185733  -0.3078180904
H    1.1438462795  -2.0688465494  -1.3708923704
H   -1.3448445586  -1.1928544547  -2.0402676998
H    1.8403966845  -4.4584640273   0.4192173235
H    2.2470871666  -4.3151876910  -1.2801768183
H    1.5891526235   3.7739516560   0.1188720287
H    2.9883026774   0.2269222499  -1.6771078150
H   -2.9372807100  -3.0211547285  -0.7693460682
H   -4.3488050505  -1.5432969943   1.0439931246
H    4.3064969562   3.6129714073   0.3672977015
H   -0.2017726598  -4.2653432431  -1.8877676857
H   -1.5412018784  -5.7228870541  -0.4958250733
H   -0.2552484143  -5.6896767859   0.8249972433
*