! 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    3.9257496508   0.1946099468   1.3782053410
O    1.3237197522   0.3491106701   0.6058244097
N    2.2171187863  -1.6244817314  -0.2562139847
N    2.6222186268  -2.2685322734   0.8437202384
N    2.0786100061  -3.7288111508  -0.7584268368
C    3.8967696605   1.8252743130  -0.3795569125
C    3.6345117461   0.3569076000   0.0183466346
C    2.2277835368  -0.1710322845  -0.3160007668
C    3.6192122520   2.0128774722  -1.8726520762
C    3.0701508694   2.8340931384   0.4193336660
C    5.3845049183   2.1026540592  -0.1313244419
C   -0.0147638291   0.2968672361   0.3896630211
C    1.9006614870  -2.5105103831  -1.2047432571
C   -0.8057769014   0.7478128956   1.4435107945
C   -0.6249929043  -0.1408437767  -0.7790710736
C    2.5207057799  -3.5256748399   0.4974006645
C   -2.8188978721   0.3113031555   0.1662693702
C   -2.1818331017   0.7564627782   1.3281396079
C   -2.0100185395  -0.1319003180  -0.8764084229
C   -4.2909165022   0.3107813187   0.0502336378
C   -5.0981147532   0.0606248076   1.1622281378
C   -4.9151310663   0.5582664007  -1.1745106609
C   -6.4807280283   0.0599182856   1.0536384302
C   -6.2974269839   0.5519780465  -1.2845276896
C   -7.0877783166   0.3040074018  -0.1705443727
H    4.3101686842  -0.2480606787  -0.6089427193
H    1.9738590720   0.0812467500  -1.3488087933
H    2.5564249187   1.9605132217  -2.1179309463
H    3.9607657487   2.9974850012  -2.1969145263
H    4.1412814910   1.2728779841  -2.4844956117
H    3.4048155752   3.8466965582   0.1821897646
H    3.1836235083   2.6996540671   1.4954669910
H    2.0064236204   2.7896523244   0.1853311991
H    5.6444985529   2.0528514891   0.9266254120
H    5.6449970970   3.1029473951  -0.4845120052
H    6.0223199484   1.3935436948  -0.6657110623
H    3.7741781056  -0.7321647936   1.6173674463
H    1.5591035059  -2.2263840606  -2.1881803038
H   -0.3352827666   1.1039257453   2.3517174553
H   -0.0626683751  -0.4913234200  -1.6330106315
H    2.7772673762  -4.3253190830   1.1747570240
H   -2.7638573532   1.1375668131   2.1577427230
H   -2.4554251861  -0.5039370095  -1.7903788544
H   -4.6471284652  -0.1574049763   2.1224835873
H   -4.3190935087   0.7782934242  -2.0516348977
H   -7.0849395540  -0.1402738893   1.9293129533
H   -6.7574720758   0.7507353041  -2.2441213734
H   -8.1667844622   0.3013155609  -0.2554694515
*