! 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   -5.4738677551  -1.1306239729   1.7586498950
O   -1.9233363986  -0.9870903522   1.3557138817
O   -2.2224198347   0.9026009586  -0.4871082249
O   -2.8456711990  -0.9319491227  -1.5948274504
O   -0.7722443273  -2.5411252018   0.2135238892
O   -5.6240376683   0.0458267177   3.6603048283
O    2.2572532976   1.2450567486  -0.0166214056
O    4.8641869584   1.3430232460  -0.9010377040
O    6.8201182103  -0.0010466546  -2.0185221730
O    6.5313933636   1.6341486440   0.6790339738
O    6.5227001286  -0.5671763680   1.0836025198
N    1.1264179992  -0.6648199604  -0.4141025397
N    3.2004943813  -1.8473031414  -1.4586043276
C   -4.3786403278  -0.0094867813  -0.0131704732
C   -4.1999102374  -0.5998514858   1.4074955651
C   -3.1529725713  -1.7177356193   1.5305068233
C   -4.9924980912   1.3944763888   0.0524865890
C   -3.0903750291  -0.0582499734  -0.7987652385
C   -3.1486951308  -2.4089209663   2.8746497311
C   -5.2750110257   1.9438944333  -1.3187129814
C   -0.1104978687  -0.2115040905   0.1494172938
C   -0.8653000143   0.6871631329  -0.8692840125
C   -0.9486627348  -1.4047841465   0.5634348147
C   -6.1096738335  -0.7117683076   2.8593438312
C   -7.5040331656  -1.2800233844   2.9235243180
C   -4.4465356801   2.9017764415  -1.8967496357
C   -6.3608183201   1.4689049001  -2.0525369894
C   -4.6957267628   3.3737616615  -3.1794486984
C   -6.6118716480   1.9368917944  -3.3337605266
C   -8.3663934781  -0.6021386322   1.8524450589
C   -8.1062452068  -1.1148528774   4.3084098232
C   -5.7771184514   2.8910745855  -3.9025192770
C    2.2266999420   0.0992266913  -0.4464909134
C    3.4113689705  -0.5867591320  -1.0648206879
C    4.6290523449   0.0485135583  -1.2424321946
C    5.6725448622  -0.6570719390  -1.8730202757
C    4.1816898802  -2.5020141002  -2.0427747280
C    5.4355645953  -1.9584616873  -2.2815170639
C    5.1342043087   1.6400094812   0.4423479422
C    8.5950899965   0.6517945042   1.2605720574
C    7.1247919633   0.4721062517   0.9922942092
C    8.7686024537   1.1868656956   2.6861471936
C    9.3546505866  -0.6501676614   1.0624008478
C    7.9031575887  -0.6726663846  -2.6463140091
H   -5.0589915807  -0.6746072654  -0.5506465432
H   -3.9167964067   0.1965115778   2.1007746051
H   -3.2674604220  -2.4565077486   0.7323014976
H   -4.3362782207   2.0659119810   0.6085194931
H   -5.9257737197   1.3357747540   0.6186968798
H   -4.0569509197  -2.9942386116   3.0087968570
H   -3.0646721933  -1.6986332578   3.6974678373
H   -2.3108160884  -3.1033899774   2.9312865597
H    0.0885150441   0.3799910407   1.0460286595
H   -0.3973232588   1.6678544621  -0.8811982936
H   -0.7972295399   0.2562657429  -1.8667956306
H   -7.4394109537  -2.3448501321   2.6820841648
H   -3.6020770958   3.2882798345  -1.3397343408
H   -7.0214123894   0.7279955929  -1.6157502764
H    1.1888867056  -1.5944388373  -0.8080643259
H   -4.0431627532   4.1207306009  -3.6123552785
H   -7.4612857728   1.5592275800  -3.8877830489
H   -9.3791510708  -1.0022060378   1.8930613044
H   -7.9876221388  -0.7730804914   0.8450075953
H   -8.4290431817   0.4745626189   2.0186457629
H   -8.2127665486  -0.0643707189   4.5802524885
H   -7.5070081042  -1.6053085717   5.0755148987
H   -9.0990671102  -1.5636794171   4.3313128200
H   -5.9719172557   3.2577957982  -4.9017258478
H    3.9755413309  -3.5202105249  -2.3481212102
H    6.1895856241  -2.5590355025  -2.7696718721
H    4.8198682989   2.6653029188   0.6100993824
H    4.6195813235   0.9689534244   1.1298252423
H    8.9766170790   1.4042918408   0.5659262520
H    8.3812355928   0.4798018570   3.4211231358
H    8.2642744361   2.1415781440   2.8327314942
H    9.8275017128   1.3376148317   2.8943382010
H    9.2496911200  -1.0348026346   0.0474486624
H    9.0187171922  -1.4237694091   1.7528115027
H    10.4174535717  -0.4869869198   1.2396117114
H    8.7382599576   0.0219196069  -2.6388054260
H    8.1859283672  -1.5775677233  -2.1054451052
H    7.6668851553  -0.9318088130  -3.6799732477
*