! 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   -3.7449212764  -0.9468649018  -1.4189998828
O   -1.0898640281  -1.0634312064  -0.5149416157
N   -2.1267812058   1.0152087958  -0.3627832031
N   -2.0538278219   2.0610840877   0.4685115101
N   -2.0914661135   2.7546277122  -1.6565353472
C   -4.5454839267  -0.8331114034   0.9076759373
C   -3.3881820418  -1.1329827155  -0.0728686622
C   -2.0925678675  -0.3436253731   0.1484632252
C   -5.0083623013   0.6223261507   0.8768610224
C   -5.7241427633  -1.7295913102   0.5091164510
C   -4.1198456322  -1.2108837074   2.3280970474
C    0.2221837387  -0.7881563429  -0.2895418338
C   -2.1393068383   1.4458254236  -1.6312750684
C    1.1249001905  -1.5609903120  -1.0158377800
C    0.6968089773   0.1759880405   0.5913884477
C   -2.0454854152   3.0805157920  -0.3484173075
C    2.9847370415  -0.3933998426   0.0030498937
C    2.4841623978  -1.3660374478  -0.8656532073
C    2.0660421283   0.3617163692   0.7254722480
C    4.4359290738  -0.1609752427   0.1362147087
C    5.3365979238  -1.2267965887   0.1727527862
C    4.9406978888   1.1382473497   0.2187651993
C    6.7001898483  -0.9994872372   0.2879661859
C    6.3037430231   1.3655147677   0.3336918273
C    7.1897894504   0.2972532348   0.3682815195
H   -3.1032639854  -2.1794344987   0.1103921825
H   -1.8855260451  -0.2576874825   1.2176634023
H   -4.2699398073   1.3057802908   1.2956405970
H   -5.2422246831   0.9554495328  -0.1358203323
H   -5.9170714047   0.7343753391   1.4723218683
H   -6.1598582437  -1.4421069677  -0.4497014722
H   -6.5221164117  -1.6542359897   1.2497803576
H   -5.4371849014  -2.7831439394   0.4501183023
H   -3.7904994335  -2.2511435438   2.3905346840
H   -4.9583670706  -1.0952409798   3.0172280252
H   -3.3126512015  -0.5841189730   2.7121080209
H   -4.2934136721  -1.6848021390  -1.7014586921
H   -2.1689571376   0.7919792281  -2.4864484668
H    0.7540010485  -2.3094810997  -1.7049031580
H    0.0376733496   0.7969113742   1.1819113533
H   -1.9972426369   4.0972501446   0.0093929725
H    3.1647748471  -1.9665065795  -1.4563792453
H    2.4142743963   1.1096208682   1.4268229325
H    4.9696535938  -2.2452711259   0.1310333493
H    4.2637624277   1.9823676874   0.1683696032
H    7.3821058974  -1.8395375240   0.3221690415
H    6.6741186218   2.3813923837   0.3853058522
H    8.2539449365   0.4741796223   0.4556330633
*