! 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    2.4159134585   0.7692197993   1.1442178442
O    1.4308091819   1.7339073587  -1.3957722716
O    4.1427268732   0.5733157572  -0.2544980034
N    0.7528739078  -0.3026715842  -0.7475474722
C    2.1599108616  -0.7024760647  -0.6959209142
C   -0.2820819193  -1.2851021217  -0.6905805305
C   -0.6587778522  -1.9178148151  -1.8853337338
C   -0.8840510197  -1.6104042590   0.5253309990
C    0.5071709997   0.9662171940  -1.1636479486
C   -0.9336104205   1.4151981962  -1.2889961840
C    2.3618729023  -2.0721425314  -0.0599760140
C    3.0090278323   0.3085974076   0.0591341675
C   -1.6742518629  -2.8634627438  -1.8475040490
C   -1.8976913606  -2.5691521036   0.5219675719
C   -1.5937718259   1.6290314070   0.0502904041
C    0.0230932225  -1.5971466326  -3.1824166610
C   -0.4887353985  -0.9903799949   1.8298015161
C   -2.2940918677  -3.1866196341  -0.6483089119
C   -0.9963911261   2.4345440872   1.0175941347
C   -2.8220789314   1.0414014229   0.3323399764
C   -1.6163509257   2.6463841411   2.2401298497
C   -3.4471417236   1.2562902380   1.5529289070
C   -2.8449442739   2.0585537522   2.5119808798
C    3.1086543790   1.7522494679   1.9077532405
H    2.5712837349  -0.7318879054  -1.7096371380
H   -1.5178754784   0.7050528804  -1.8754494857
H   -0.9193500574   2.3522751662  -1.8483747715
H    1.9984668238  -2.1119376355   0.9662525584
H    1.8670973131  -2.8556349784  -0.6319865038
H    3.4264335256  -2.3061901016  -0.0507105206
H   -1.9809754804  -3.3539327593  -2.7632550126
H   -2.3802438584  -2.8267511717   1.4574639177
H    0.0168137747  -0.5310724125  -3.4164551172
H    1.0680058470  -1.9151425726  -3.1795935265
H   -0.4641312515  -2.1095097380  -4.0109446668
H    0.2139873585  -0.1725578288   1.7148808734
H   -1.3662468450  -0.6063479758   2.3513476470
H   -0.0312089969  -1.7362579347   2.4840814795
H   -3.0857550683  -3.9249211350  -0.6309655818
H   -0.0394377627   2.9036955884   0.8186013668
H   -3.2930719331   0.4054434134  -0.4076537100
H   -1.1390165519   3.2739039706   2.9821179684
H   -4.4039086535   0.7918051072   1.7556019278
H   -3.3293291707   2.2248562824   3.4657400420
H    2.4422805511   2.0216380492   2.7227238857
H    3.3219111647   2.6402287731   1.3120531782
H    4.0391535987   1.3619039809   2.3207430441
*