! 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 "WATER"
end
*xyz 0 1
O   -0.1614920428  -1.2952090014   1.1393653339
O   -1.8261677370  -0.4628283751  -1.8665322122
O   -1.5427460990  -0.5453509054   2.7284873228
O    0.2055811848   2.2754195205  -1.8444817680
N   -0.4370084193   1.3192816496   0.1096403144
N    1.8400450918   1.6377075821  -0.4145564430
N    3.9401920444   2.2795099497  -0.2326122547
C   -0.1689977497   1.0271638355   1.5146434846
C   -0.6722681280   2.1211868192   2.4511037631
C   -1.8470403686   1.3762629829  -0.2816787830
C   -0.7226076523  -0.3512644268   1.8661218607
C    0.4731761637   1.7631929897  -0.7770172545
C   -0.0998354588   3.4841554337   2.0963192265
C   -2.3687663568   0.0678617684  -0.7454689494
C   -0.5529173920  -2.6616373673   1.3726691661
C    0.4526837520  -3.5958180491   0.7422242736
C   -3.3341787971  -0.7524057564  -0.2677484165
C    0.4848307276  -3.6528402422  -0.7884038489
C    2.5443975309   0.5405620761   0.0353353650
C    2.7403582377   2.6492424378  -0.5671240055
C   -3.3876607007  -1.8706713779  -1.1560759701
C   -2.4462702899  -1.6432794548  -2.0985717916
C    3.8306470625   0.9615268866   0.1332389684
C    1.0981953452  -2.4597419969  -1.4508141959
C    2.2894298617  -2.4567141111  -2.0385440815
H    0.9091327980   0.9616007268   1.6617338121
H   -1.7622543389   2.1656196175   2.4731400366
H   -0.3598658948   1.8475996954   3.4601419730
H   -1.9791198722   2.1437549319  -1.0428727541
H   -2.4419710516   1.6973489426   0.5721742782
H   -0.4655394277   3.8523226844   1.1366368406
H   -0.3849780926   4.2189435557   2.8485950884
H    0.9913583210   3.4674753148   2.0566044520
H   -1.5529469570  -2.8157169648   0.9592719640
H   -0.5968066478  -2.8461974999   2.4468018541
H    0.1911590609  -4.5916897232   1.1082681302
H    1.4510329404  -3.3827504254   1.1335050609
H   -3.9347738948  -0.5848970243   0.6117445221
H   -0.5365757200  -3.7946314325  -1.1561654135
H    1.0462020474  -4.5443190012  -1.0767587994
H    2.0936562416  -0.4208087080   0.2095766126
H    2.4505899381   3.6314624479  -0.9050549215
H   -4.0363272435  -2.7287254878  -1.0917459737
H   -2.1216426922  -2.1978765274  -2.9639748264
H    4.6849924918   0.3814502990   0.4421127693
H    0.5238077160  -1.5399838861  -1.4431265683
H    2.6928846660  -1.5613504038  -2.4941552621
H    2.9077238033  -3.3462274947  -2.0854750188
*