! 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    0.3278738108  -2.7444663110  -0.2943879902
O    4.1374306967   0.0810987881  -0.0991429759
O    0.2486591115   0.0389411321  -0.5806783002
O    1.9725980207   0.1090930187  -2.0184655071
O   -3.8706542518  -4.3553698468  -0.3342493916
O    4.2893455974   4.4199371184  -1.3240956252
O   -1.7738767877  -3.4231150878   3.7051681792
O    1.1344437952   2.9606746563   1.7588733233
N   -0.1840226886   1.2048966343  -1.1843954500
N   -1.7392340677  -3.5399204469  -0.3163741601
N    4.2419049445   2.2244095554  -0.6953830142
N   -0.6838832752  -3.0458361613   1.7348030235
N    2.6419343645   1.4930977844   0.8763939691
C    2.1340898308  -1.2733006976  -0.0995286345
C   -1.4458405146   1.3685342847  -1.1357778094
C   -2.4385207675   0.4463064636  -0.5389411423
C   -1.9282034180   2.6248254360  -1.7517344714
C    1.5302702275  -2.4607242245   0.2908004016
C    3.4354869800  -1.0099943442   0.3397016543
C    2.1843954709  -3.3668516610   1.1123944457
C    4.0879985343  -1.8858506704   1.1831853336
C    3.4573181987  -3.0641540489   1.5588848038
C    1.4668397197  -0.3164484074  -1.0204034462
C   -2.4360327413   0.1617818946   0.8232023006
C   -1.1445053971   3.3041648122  -2.6886791261
C   -3.4401209508  -0.0831153445  -1.3490408076
C   -3.1598281352   3.1629009892  -1.3819136917
C   -3.4355602710  -0.6271490492   1.3705079546
C   -1.5877989470   4.4930177943  -3.2401471834
C   -4.4272035628  -0.8881733707  -0.8011653247
C   -3.5980138902   4.3586720685  -1.9333621129
C   -4.4316590738  -1.1536174324   0.5606136009
C   -2.8156473666   5.0254422113  -2.8637039279
C   -0.7399969712  -3.1250367584   0.4283999902
C    3.6385140612   1.3227444291   0.0426745846
C   -2.8128577026  -3.9458873807   0.3448716423
C    3.7451785414   3.4519752706  -0.6077087428
C   -1.7603465687  -3.4739034957   2.3820583912
C    2.1497868413   2.7245798992   0.9462454667
C   -2.8810002368  -3.9667669350   1.7327102660
C    2.6649300205   3.7759148755   0.2048110156
C   -3.8097540461  -4.3552194197  -1.7564624949
C    5.3790721086   4.1061928272  -2.1856546270
C   -0.6143685106  -2.9435807889   4.3771983363
C    0.6896514875   1.9092676074   2.6087744245
H    1.7171609403  -4.3019612968   1.3852707878
H    5.0882585749  -1.6580353595   1.5263489254
H    3.9741046712  -3.7617800305   2.2036870691
H   -1.6777796198   0.5848414259   1.4675388739
H   -0.1900645789   2.8929710004  -2.9888576209
H   -3.4540233303   0.1400021374  -2.4086618955
H   -3.7800120327   2.6601094746  -0.6516205749
H   -3.4383354169  -0.8260429035   2.4341902547
H   -0.9748732272   5.0056973533  -3.9699541768
H   -5.2017567054  -1.2965783798  -1.4371445529
H   -4.5532106488   4.7681143739  -1.6320112879
H   -5.2118000514  -1.7674044317   0.9913503861
H   -3.1600946113   5.9552103168  -3.2974719477
H   -3.7568641790  -4.3084199744   2.2649124513
H    2.2604955359   4.7762207297   0.2571694537
H   -3.5606366105  -3.3725491333  -2.1560472483
H   -4.8032065786  -4.6397950598  -2.0942148333
H   -3.0848607097  -5.0815162988  -2.1266815172
H    6.2377704273   3.7263456459  -1.6318607412
H    5.6506853897   5.0421565985  -2.6671947229
H    5.0952884343   3.3802685220  -2.9479707296
H   -0.3866615847  -1.9113648073   4.1096784851
H    0.2591696558  -3.5628298592   4.1705880427
H   -0.8462675572  -2.9954508592   5.4380647871
H    1.4460152631   1.6517137564   3.3516809094
H    0.4346621435   1.0095879614   2.0504027263
H   -0.1920370535   2.2915425838   3.1166280250
*