! 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   -3.7723818923  -0.9177224257  -1.4803934997
O   -1.0790593239  -0.9731901877  -0.6382919280
N   -2.1213595529   1.0723444857  -0.2811055030
N   -2.0719780586   2.0514905988   0.6280725915
N   -2.1574579216   2.9067774385  -1.4359519484
C   -4.5061228259  -0.8829225988   0.8794369143
C   -3.3698773577  -1.0990812081  -0.1463307466
C   -2.0650176741  -0.3236101750   0.1144585516
C   -4.0294317031  -1.3210285595   2.2661359783
C   -4.9991633639   0.5640026635   0.9530689000
C   -5.6784370226  -1.7829475705   0.4710520390
C    0.2367914713  -0.7224757641  -0.4039080726
C   -2.1620749790   1.5989173872  -1.5125823885
C    0.7221636113   0.1563708438   0.5566692638
C    1.1320065989  -1.4288641105  -1.2033645704
C   -2.1028392809   3.1310092543  -0.1073142585
C    3.0057017942  -0.3987868477  -0.0648359317
C    2.0930732792   0.3064335944   0.7139604103
C    2.4930632573  -1.2679746772  -1.0315266374
C    4.4600783172  -0.2365558901   0.1275944574
C    4.9948971331  -0.0550897834   1.4048134339
C    5.3370234907  -0.2626799766  -0.9586849740
C    6.3605090290   0.0984723648   1.5895353886
C    6.7033480633  -0.1131723335  -0.7737573975
C    7.2216490000   0.0692987771   0.5010813392
H   -3.0802715860  -2.1523271386  -0.0563386013
H   -1.8258671924  -0.3312081754   1.1803542049
H   -3.2445528199  -0.6798400364   2.6708742165
H   -4.8573054333  -1.2856815557   2.9762523081
H   -3.6511833346  -2.3459380052   2.2580798631
H   -5.2854376359   0.9734011528  -0.0198044676
H   -4.2638504386   1.2362582455   1.3928590551
H   -5.8926046415   0.6157775449   1.5777629556
H   -6.4624618967  -1.7394393549   1.2281826893
H   -5.3744647918  -2.8269636878   0.3748904416
H   -6.1304663227  -1.4817722872  -0.4742217040
H   -4.3882745073  -0.1804217691  -1.5383810914
H   -2.1761764806   1.0114845137  -2.4162028404
H    0.0707193355   0.7461737364   1.1861857543
H    0.7545480748  -2.1166847809  -1.9497520783
H   -2.0829150358   4.1176910626   0.3282876124
H    2.4451137115   1.0141793649   1.4537313178
H    3.1655352768  -1.8498339195  -1.6494514557
H    4.3420913452  -0.0543141812   2.2690714293
H    4.9493604693  -0.3805539333  -1.9631692577
H    6.7528743822   0.2322193359   2.5895109350
H    7.3641686324  -0.1313606282  -1.6309744061
H    8.2877760464   0.1867304987   0.6454722302
*