! 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    0.0620834230  -1.0952593568   0.2024714696
O   -3.6551854585   0.3229894875   0.1323863071
O   -1.4552396186  -1.0893943686   1.8427759703
O    0.1919391812   1.3726598666  -2.2681264688
N   -0.5083199659   1.5992195456  -0.1129070121
N    1.7765452231   1.5014236616  -0.6610679940
N    3.9336398546   1.0664580227  -0.7367269291
C   -0.3548743820   0.9814783858   1.2076783816
C   -1.1469404040   1.6877122409   2.2991955685
C   -1.8787870195   1.8191251823  -0.5759731675
C   -0.6771318351  -0.5131480656   1.1282948280
C    0.4293884865   1.4673651267  -1.0854277025
C   -0.7764053517   3.1544693278   2.4454916977
C   -2.6713179556   0.5714236758  -0.7633617310
C   -0.1368946663  -2.4951497871  -0.0482401238
C    0.8421277262  -2.9188138833  -1.1171885810
C   -2.6117166725  -0.4410267790  -1.6646741986
C    2.3094445260  -2.8579199007  -0.6843812654
C    2.3647743785   2.2728486077   0.3188734502
C    2.7803806657   0.8092190237  -1.2722415240
C   -3.6218156459  -1.3748131696  -1.2885358004
C   -4.2177057430  -0.8562515872  -0.1897363663
C    3.6896225957   1.9867752475   0.2506884843
C    2.6203641560  -3.8092125228   0.4258564325
C    3.0417321948  -3.4576303537   1.6347963593
H    0.6970571765   1.0328614850   1.4954587001
H   -2.2216459414   1.5775311985   2.1478496781
H   -0.9280359295   1.1719252361   3.2352776350
H   -1.8335085537   2.3805867016  -1.5063005049
H   -2.3835031229   2.4675680008   0.1399255799
H    0.2772316694   3.2769307604   2.7024046403
H   -0.9674294125   3.7324059371   1.5400670993
H   -1.3569505745   3.6106526809   3.2473898635
H   -1.1648175517  -2.6573369451  -0.3792036189
H    0.0145736051  -3.0604921744   0.8744954923
H    0.6924575220  -2.3097191328  -2.0127705079
H    0.5861417019  -3.9434935899  -1.4003233104
H   -1.9252580970  -0.5155659817  -2.4924807311
H    2.5789427264  -1.8417970216  -0.3882297497
H    2.9292527258  -3.1018086489  -1.5524280155
H    1.8141411960   2.9710784467   0.9254132980
H    2.5940471856   0.1286722945  -2.0880728555
H   -3.8689142359  -2.3053967611  -1.7734233683
H   -5.0266908306  -1.1953385946   0.4373350482
H    4.4830414930   2.4001710562   0.8531190119
H    2.4717350195  -4.8639030683   0.2059670250
H    3.2513131618  -4.1954575489   2.3991993415
H    3.2044556611  -2.4201153025   1.9053600787
*