! 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
Cl   5.1915796207   4.4966738126  -0.3303032821
O   -0.8372087529  -1.5636490211   1.4996485707
N   -1.5451870535  -3.4630527071  -0.5399688299
N   -2.4619292862  -3.6260911780  -1.4977139603
N   -2.7832734563  -5.1095985944   0.1455711590
C   -0.8242617810  -1.1631050125   0.1504560414
C   -2.1406586172  -0.4626246419  -0.3601725315
C    0.3310692411  -0.1693674146  -0.1773596230
C   -1.6649183361   0.8487784980  -1.0075179581
C   -0.2102417501   0.6022766253  -1.3750488305
C   -3.2693214150  -0.2578811366   0.6645335367
C   -0.5221796919  -2.4479661627  -0.6309273743
C    0.6780304152   0.7407005364   1.0119080929
C   -4.3707546549   0.6189068605   0.0691301542
C   -3.8989745697  -1.5661207868   1.1378891420
C    1.7982662663   1.6894294444   0.6943098228
C   -1.7498866933  -4.3535560478   0.4329649756
C    3.1162320293   1.2380840774   0.6545853872
C    1.5572203796   3.0302193242   0.4093167930
C    4.1630432865   2.0902020076   0.3405782184
C    2.5909677622   3.9005451448   0.0925358340
C   -3.1823877731  -4.6209318722  -1.0443959634
C    3.8892329560   3.4201992487   0.0600771127
H   -2.5625238834  -1.0859462954  -1.1560773431
H    1.2406989552  -0.7215658396  -0.4390023680
H   -1.7331082735   1.6780209705  -0.2958183407
H   -2.2722025351   1.1295808925  -1.8685341260
H   -0.1466303430  -0.0106566367  -2.2784405262
H    0.3424270434   1.5190030695  -1.5865281873
H   -2.8724489071   0.2811486884   1.5368235330
H    0.4098328366  -2.8794921458  -0.2619083748
H   -0.3806728815  -2.2292572479  -1.6879409278
H    0.9746690595   0.1198289993   1.8596207505
H   -0.1956600851   1.3133451587   1.3366721114
H   -1.1988908288  -0.8602158372   2.0479520305
H   -4.7917216031   0.1634022743  -0.8312198470
H   -5.1877447594   0.7444491540   0.7823483524
H   -4.0225801434   1.6170228709  -0.1962820503
H   -4.3148974509  -2.1196458704   0.2928328284
H   -4.7207360687  -1.3671787542   1.8291602496
H   -3.1970517038  -2.2194282161   1.6507502483
H   -1.1275170378  -4.4210090575   1.3108515900
H    3.3378505004   0.2014083582   0.8801522300
H    0.5438946063   3.4127377855   0.4382404670
H    5.1794331469   1.7203185796   0.3199927727
H    2.3807755552   4.9394239783  -0.1237666913
H   -4.0230670256  -5.0127143889  -1.5960332194
*