! 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    3.9615951175   0.2899101678   1.3356469306
O    1.3595935586   0.5175776916   0.5209076844
N    2.1684935543  -1.6129445441   0.0402091893
N    2.0871596336  -2.5236238327  -0.9334310770
N    2.1377391996  -3.5184457739   1.0694371585
C    3.9871431326   1.6995225636  -0.6940520121
C    3.6623449813   0.3367998633  -0.0351563996
C    2.2451428833  -0.1970935729  -0.2827720580
C    3.7374229274   1.6097135150  -2.2009558676
C    3.1853939277   2.8695984226  -0.1194843758
C    5.4789633281   1.9674512799  -0.4657434816
C    0.0168550857   0.4126278576   0.3296293675
C    2.2029640940  -2.2190931857   1.2320927222
C   -0.5868049051  -0.3546406980  -0.6589876620
C   -0.7722925170   1.1485903032   1.2086387146
C    2.0737529777  -3.6500030043  -0.2702858161
C   -2.7811637066   0.3447979038   0.1190127131
C   -1.9718191137  -0.3782323829  -0.7526857888
C   -2.1490534932   1.1120466345   1.1009126684
C   -4.2530208790   0.2915112050   0.0180381310
C   -4.8860148328   0.2243275442  -1.2248010031
C   -5.0483041817   0.2979154925   1.1658176808
C   -6.2684118726   0.1613979823  -1.3165333941
C   -6.4307508628   0.2383529696   1.0741794822
C   -7.0474914549   0.1682438488  -0.1675345732
H    4.3265957585  -0.3944064286  -0.5089522050
H    1.9970461358  -0.1297785514  -1.3451462540
H    4.1244294441   2.4999006475  -2.7003518637
H    4.2372707600   0.7458518900  -2.6462982609
H    2.6766564051   1.5486434489  -2.4528192534
H    3.2869039872   2.9610974809   0.9649932631
H    2.1224817741   2.8133003663  -0.3529707039
H    3.5561117834   3.8062386249  -0.5417992403
H    5.7201478548   2.0870960314   0.5912391954
H    5.7809482424   2.8851859802  -0.9749156300
H    6.0991490699   1.1574611575  -0.8584767550
H    3.4373683109   0.9510358497   1.8023919708
H    2.2599390662  -1.6938133981   2.1711232184
H   -0.0191589945  -0.9562078260  -1.3557538084
H   -0.3022256314   1.7552257316   1.9725623107
H    2.0091357174  -4.6037577221  -0.7705586896
H   -2.4192781507  -1.0040360616  -1.5145435399
H   -2.7376881049   1.7083500043   1.7868483374
H   -4.2963982806   0.2402382790  -2.1332362501
H   -4.5846806659   0.3271813778   2.1442288736
H   -6.7378996584   0.1141621887  -2.2907637736
H   -7.0269965602   0.2371056147   1.9777132793
H   -8.1263465981   0.1192209804  -0.2390813627
*