! 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    1.8471699218  -2.1402327167   1.4540406504
O   -2.5603883042   1.5959764257  -0.2294186392
O    1.5732361695  -1.6083813030  -0.6986444300
O    1.2286779900   2.5608115236   0.6029828701
N    0.2080677222   0.6517494342  -0.1040230629
N    0.3171498046   2.5291349782  -1.4785363356
N    0.2624190072   2.9150439941  -3.6425049688
C    0.7236800400  -0.1270396826   1.0120347533
C   -0.3192623448  -0.4175582079   2.0977983201
C   -0.8261354072   0.0442414938  -0.9496580458
C    1.4114038992  -1.3746413351   0.4719655352
C    0.6281164633   1.9248884857  -0.2351136134
C   -0.8507270519   0.8429730315   2.7607006179
C   -1.9777335029   0.9325478309  -1.2503860169
C    2.5241011458  -3.3672641526   1.1287827157
C    1.5508587239  -4.4924981635   0.8466540067
C   -2.6291256634   1.1990563000  -2.4066027024
C    0.6109046623  -4.8137438169   2.0114328158
C   -0.2509709040   3.7706602977  -1.6340393127
C    0.6135219702   2.0659152241  -2.7249921080
C   -3.6917563941   2.0921559537  -2.0699564327
C   -3.5944119687   2.3023106505  -0.7389948254
C   -0.2917405500   3.9767873773  -2.9757766403
C    1.3428720033  -5.3057506316   3.2181814570
C    1.3948849424  -4.6837284370   4.3898146456
H    1.5179211535   0.4633478990   1.4773654870
H   -1.1459679896  -1.0062128301   1.6906417978
H    0.1504446973  -1.0423043028   2.8577903582
H   -1.1825843187  -0.8401275114  -0.4181186219
H   -0.4212761066  -0.3252418310  -1.8912915919
H   -0.0453498447   1.4249318363   3.2109684328
H   -1.3835050525   1.4884408435   2.0647993186
H   -1.5492883842   0.5784955690   3.5553250970
H    3.1301971249  -3.5845732027   2.0078508321
H    3.1989806848  -3.2138641414   0.2856162657
H    2.1509237587  -5.3747616008   0.6037986009
H    0.9657838373  -4.2702837375  -0.0483847094
H   -2.3790714821   0.8189200676  -3.3837599520
H   -0.0875555501  -5.5862734760   1.6761766827
H    0.0046819236  -3.9409629967   2.2663574884
H   -0.5884356105   4.3607586314  -0.7992937939
H    1.1108839368   1.1217069020  -2.8853598906
H   -4.4197307278   2.5253052748  -2.7366435872
H   -4.1588348139   2.9012072120  -0.0426357690
H   -0.6901747232   4.8320837281  -3.4979215759
H    1.8804551031  -6.2434962436   3.0979340973
H    1.9521841795  -5.0919221536   5.2235904164
H    0.8862097877  -3.7416510296   4.5613278943
*