! 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    0.5045281099  -4.1051218932   0.3401138807
O    2.0294219978   0.1311566286   1.8425490841
O   -0.3393622393  -0.2700518243   0.4122430499
O   -0.9947478141  -2.0059650194   1.6792290166
O   -1.2206773205  -1.6069937092  -3.0591175106
O    2.6742520557   4.5296020967   2.5194516882
O   -3.6743719713  -5.0224372458  -1.0833660550
O    4.7010960580   2.4056199266  -1.0817636759
N   -1.6847855210  -0.0370631716   0.1926545322
N   -0.3047862636  -2.8577890448  -1.3849408892
N    2.3494404968   2.2967250111   2.1809204067
N   -1.5482599885  -4.5875261934  -0.3720104986
N    3.3548367856   1.2268084487   0.3350922737
C    1.2629592476  -1.8932145054   0.9612912341
C   -1.9604164045   1.1844205585  -0.0403697551
C   -1.0100699787   2.3193824691  -0.0721782555
C   -3.3931734481   1.4538069214  -0.2957860498
C    1.5160112887  -3.2106794681   0.5655212610
C    2.3398500449  -1.0870526239   1.3058892344
C    2.8096139655  -3.6821406861   0.4631397079
C    3.6434400116  -1.5570895726   1.2433363401
C    3.8657441217  -2.8507012266   0.8096428474
C   -0.1412491509  -1.4173833605   1.0809224616
C    0.0333202088   2.3692673733  -0.9920379906
C   -4.3740903178   0.5628854473   0.1485142265
C   -1.2113575884   3.3911865985   0.7945475818
C   -3.7818303508   2.5891877942  -1.0060719869
C    0.8523034396   3.4854346968  -1.0552404264
C   -5.7106250238   0.8071385535  -0.1127754245
C   -0.3776464719   4.4977966969   0.7417671447
C   -5.1231567398   2.8277947382  -1.2704031785
C    0.6499159220   4.5504652323  -0.1890248732
C   -6.0902933506   1.9400745374  -0.8240274192
C   -0.4913132960  -3.8247109942  -0.5204755206
C    2.6162358695   1.2632737919   1.4161954588
C   -1.3364141563  -2.5824799349  -2.1751118845
C    2.9174564642   3.4367447470   1.8167262494
C   -2.5670990571  -4.3067965490  -1.1750418026
C    3.9353650268   2.3713135838  -0.0024101452
C   -2.5307537838  -3.2829621069  -2.1142681010
C    3.7695725399   3.5398543410   0.7237431469
C    0.0454764459  -0.9737923821  -3.2061987166
C    1.8179613223   4.4326259070   3.6529104319
C   -3.7400813241  -6.0555782886  -0.1048679923
C    4.8944075019   1.1995715129  -1.8130217688
H    2.9876160132  -4.6988767902   0.1388796478
H    4.4718343190  -0.9319939241   1.5440999537
H    4.8789842977  -3.2243809327   0.7505556961
H    0.1882387571   1.5560362110  -1.6876806136
H   -4.0851443586  -0.3176323409   0.7070119006
H   -2.0248784160   3.3649916710   1.5088607604
H   -3.0402962460   3.2889948612  -1.3682118960
H    1.6481389584   3.5238747592  -1.7876804112
H   -6.4609290991   0.1136167150   0.2441292009
H   -0.5399457600   5.3251699349   1.4203884056
H   -5.4095639712   3.7106585699  -1.8270373061
H    1.2914155168   5.4203183233  -0.2411276972
H   -7.1366453625   2.1293416697  -1.0259383489
H   -3.3725316174  -3.0519169941  -2.7514425138
H    4.2394740991   4.4709084378   0.4409226979
H    0.4230125027  -0.5845770989  -2.2617859715
H   -0.1104616335  -0.1575852962  -3.9068954464
H    0.7876147631  -1.6600986951  -3.6174244080
H    2.2572492893   3.8121920809   4.4352876720
H    0.8379917021   4.0325694561   3.3928884391
H    1.7045920760   5.4477811623   4.0249395594
H   -4.7300560028  -6.4938117439  -0.2059182286
H   -3.6227727823  -5.6628918113   0.9060786797
H   -2.9880294185  -6.8261798045  -0.2779478043
H    3.9571057006   0.8141059674  -2.2152690750
H    5.3614341418   0.4257038248  -1.2029961798
H    5.5585506175   1.4558386319  -2.6346018854
*