! 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   -4.5168965640   0.6431850750  -0.0174476546
O   -1.2920835400  -0.6544280106  -0.5622267094
N   -2.1976270429   1.4668629071  -0.8395281858
N   -2.0671998398   2.6671829021  -0.2729864138
N   -2.3825914148   2.8689855804  -2.4788138568
C   -3.8319995531  -1.4417986417   1.0678567971
C   -3.5933139551  -0.4147444339  -0.0695163403
C   -2.2090365203   0.2570596917  -0.0415851351
C   -2.8385088497  -2.6042812103   1.0020801838
C   -3.7510924565  -0.7827069049   2.4451416191
C   -5.2403031002  -2.0190858038   0.8767609418
C    0.0377091974  -0.5093533912  -0.3172653684
C   -2.3950324748   1.5999721869  -2.1538004162
C    0.6124447322   0.5657519131   0.3491912176
C    0.8459362750  -1.5416785478  -0.7851136797
C   -2.1818550041   3.4774842039  -1.2920765560
C    2.8145550762  -0.4297882952   0.0841782457
C    1.9869735923   0.5907793204   0.5437445428
C    2.2120652735  -1.4974623523  -0.5862493820
C    4.2757273757  -0.3798126534   0.2873965199
C    4.8197605563   0.1449286928   1.4615587777
C    5.1504833262  -0.8497730618  -0.6944022933
C    6.1931069831   0.2034668353   1.6451338220
C    6.5237686615  -0.7950027689  -0.5093134984
C    7.0518309848  -0.2660776454   0.6604995479
H   -3.6717239254  -0.9514621494  -1.0279430026
H   -1.9523848306   0.5746274672   0.9731813021
H   -1.8259881311  -2.3180893340   1.2858796286
H   -3.1491062700  -3.3880227500   1.6961623327
H   -2.7946489575  -3.0538749175   0.0079362112
H   -4.4316813855   0.0648709010   2.5364221526
H   -2.7450186687  -0.4310382099   2.6846276698
H   -4.0207717239  -1.5018284089   3.2215504633
H   -5.4258245679  -2.8090062704   1.6066245533
H   -5.3661521203  -2.4598315446  -0.1156844538
H   -6.0279755921  -1.2764875542   1.0194996512
H   -5.3791021628   0.3144719820  -0.2878941447
H   -2.5337698746   0.7666342501  -2.8247491577
H    0.0305595462   1.4036694604   0.7081797988
H    0.3973531980  -2.3842607871  -1.2964147283
H   -2.1116646792   4.5481571759  -1.1793747952
H    2.4138129439   1.4496645080   1.0462686840
H    2.8136567957  -2.3242059009  -0.9424358546
H    4.1656298943   0.4946251055   2.2508246779
H    4.7583365435  -1.2430339566  -1.6243152202
H    6.5929337188   0.6105287826   2.5650907365
H    7.1830175705  -1.1581800878  -1.2873021192
H    8.1236630024  -0.2195926876   0.8034359823
*