! 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    0.0564314215  -1.7688296036   2.1356611347
O    4.0899446359   0.3246733071   0.7113741476
O    0.1789183279   0.5525287002   0.6068807578
O    1.7837772793   1.5831634630   1.7968251861
O   -4.2336823452  -3.1263020473   1.9769914191
O    1.7367905803   0.4361036935  -3.1804451554
O   -1.1649786522  -4.7398233896  -1.1113241365
O    4.2056037961   4.1109075008  -1.7453664684
N   -0.4033263666   1.8027293760   0.5224708845
N   -2.0612061633  -2.4285791685   2.0595684788
N    2.9293605635   0.3405139035  -1.2413582376
N   -0.5085778543  -3.2310829333   0.4732932993
N    4.1878055549   2.1944553246  -0.5052434138
C    2.0165450149  -0.7228498291   1.3547979685
C   -1.5917388546   1.7853889570   0.0623422210
C   -2.3439593403   0.6045100129  -0.4115571291
C   -2.2493942940   3.1110965390   0.0083821031
C    1.3744280666  -1.8753168707   1.7834050002
C    3.3905708574  -0.7900321167   1.0947357600
C    2.0694890689  -3.0611599739   1.9739726545
C    4.0908473510  -1.9660717701   1.2506228307
C    3.4243444686  -3.0962516289   1.7078205077
C    1.3331158185   0.5956824957   1.2910782878
C   -3.5904730984   0.3211256742   0.1422766653
C   -1.8251222474   4.1497369414   0.8414806846
C   -1.8608253610  -0.1832649457  -1.4516612675
C   -3.2908193172   3.3467569084  -0.8877088489
C   -4.3420538342  -0.7393774226  -0.3376548328
C   -2.4334754702   5.3909473643   0.7782567822
C   -2.6168572867  -1.2401370266  -1.9339187913
C   -3.8972160482   4.5930951098  -0.9489537700
C   -3.8569407140  -1.5198673289  -1.3778439743
C   -3.4729731881   5.6169273695  -0.1157056318
C   -0.8707428688  -2.5186483496   1.5119550071
C    3.7108561767   0.9764722827  -0.4031986524
C   -3.0004658098  -3.1795140176   1.5024432467
C    2.5359694713   1.0268361762  -2.3060699686
C   -1.4574420162  -3.9904230936  -0.0594022655
C    3.7863526372   2.8702476435  -1.5746193365
C   -2.7510234285  -4.0327189363   0.4351567438
C    2.9304480708   2.3358226436  -2.5333917804
C   -4.5146503812  -2.2367282490   3.0516534983
C    1.4552042271  -0.9511048457  -3.0051552572
C    0.1620494239  -4.7074192832  -1.6235729082
C    5.0522738432   4.6913131838  -0.7570592016
H    1.5604648196  -3.9409206941   2.3424439557
H    5.1496169835  -1.9955466992   1.0316201579
H    3.9737838709  -4.0159073337   1.8557371119
H   -3.9786491925   0.9353349005   0.9450534294
H   -1.0249078250   3.9806114782   1.5488714190
H   -0.9148108601   0.0582672543  -1.9160525646
H   -3.6294826683   2.5624838846  -1.5515446616
H   -5.3113370343  -0.9502586804   0.0943400309
H   -2.1001966371   6.1841424929   1.4345964301
H   -2.2403006049  -1.8416407075  -2.7511494648
H   -4.7032154481   4.7609495505  -1.6506172642
H   -4.4474975641  -2.3426837065  -1.7585023824
H   -3.9503906127   6.5870718256  -0.1589262502
H   -3.5210788446  -4.6483437154  -0.0052773726
H    2.6028547896   2.9006706838  -3.3933456552
H   -3.9884246598  -2.5250936026   3.9624152749
H   -5.5862523662  -2.3089025175   3.2210760241
H   -4.2581634259  -1.2061448750   2.8066861715
H    1.0472432631  -1.1668938975  -2.0173105122
H    2.3504786327  -1.5569791242  -3.1535383527
H    0.7257038746  -1.2025933268  -3.7713924206
H    0.8972844364  -4.9999632096  -0.8736106012
H    0.4239527103  -3.7196981066  -2.0067526458
H    0.1791444228  -5.4224254646  -2.4426037416
H    4.5753159689   4.7109284158   0.2225083858
H    5.2318366157   5.7110795601  -1.0874742374
H    6.0041463060   4.1660466458  -0.6813867026
*