! 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   -4.6732581018  -0.0936327640   1.2574186273
O   -1.1025084293   0.0654525606   1.0736741798
O   -1.2588311446  -0.8961856152  -1.4256834434
O   -1.6117293747   1.3082417497  -1.6049121907
O   -0.0116783485  -1.8459882164   1.5147406119
O   -5.3063328643   1.9702812271   1.8515492334
O    3.2243092618   0.9144243582   0.4845654304
O    5.9615108999   0.6324993193   0.6104003711
O    7.9244400095  -1.0680903569   1.0543010127
O    5.7240540274   1.8808103165  -1.3292519881
O    4.8607874816   0.0393369392  -2.2560778505
N    2.0964194181  -0.9593708033  -0.1014125687
N    4.1090081093  -2.4934283909   0.5743052502
C   -3.3706633091  -0.0960331168  -0.7394298454
C   -3.4140437801   0.3221425787   0.7455161125
C   -2.3591806893  -0.3509801659   1.6355611380
C   -4.4249132526   0.6457291867  -1.5794062167
C   -1.9993655274   0.2098108813  -1.3023487075
C   -2.4361999622   0.0734776067   3.0858584915
C   -5.8510156387   0.2060440283  -1.3715819646
C    0.8039521382  -0.3573649380  -0.2057064758
C    0.1537765868  -0.7648557999  -1.5527455190
C   -0.1191151512  -0.8129082529   0.9123909587
C   -5.5306121326   0.7883759493   1.7804356236
C   -6.7744058118   0.0981394074   2.2796607471
C   -6.2190231440  -1.1346443127  -1.4753383851
C   -6.8461626236   1.1476014583  -1.1249840642
C   -7.5422997010  -1.5220709886  -1.3279922929
C   -8.1748747364   0.7644455791  -0.9845417159
C   -7.8445707721   1.1029150206   2.6699713952
C   -6.4249813805  -0.8275207928   3.4493586885
C   -8.5277077056  -0.5729873804  -1.0817256288
C    3.1936685973  -0.2916407513   0.3018321756
C    4.3812085385  -1.1885846759   0.5119558250
C    5.6660602335  -0.6931835624   0.6555178273
C    6.7131219551  -1.5998485108   0.9024032648
C    5.0970933755  -3.3398555314   0.7897305370
C    6.4151528736  -2.9524812725   0.9683261226
C    6.6119387631   1.1174204240  -0.5340672233
C    4.1061278303   2.1923160597  -3.0258873405
C    4.9040302432   1.2417602493  -2.1723396299
C    3.4032857570   3.2766641634  -2.2160833887
C    5.0251625535   2.7974575780  -4.0903377657
C    9.0183318018  -1.9423300518   1.2976810461
H   -3.5331113082  -1.1751902048  -0.7980667685
H   -3.3059186197   1.4083934162   0.8161086709
H   -2.4535139917  -1.4376545308   1.5556195338
H   -4.1790166842   0.4956749910  -2.6346464784
H   -4.3433489069   1.7198603897  -1.4008649283
H   -1.6043439841  -0.3525839382   3.6460027877
H   -3.3495711672  -0.2933809900   3.5517946411
H   -2.4040834725   1.1582905174   3.1915168351
H    0.9154080776   0.7255739243  -0.1555586172
H    0.4326119902  -0.0658802138  -2.3410339505
H    0.4986410901  -1.7574810871  -1.8342493662
H   -7.1465758119  -0.5195398771   1.4556197069
H   -5.4686655319  -1.8898309782  -1.6783902924
H   -6.5824833824   2.1955798643  -1.0456974100
H    2.1617049927  -1.9689266018  -0.1134760652
H   -7.8063205154  -2.5686290455  -1.4100660763
H   -8.9318123189   1.5143913858  -0.7945289531
H   -8.7535087505   0.5760910580   2.9605091302
H   -8.1018733495   1.7689857522   1.8463923972
H   -7.5335021776   1.7157329552   3.5171993022
H   -5.7219754046  -1.6095062427   3.1656145469
H   -7.3301664767  -1.3168083218   3.8089447362
H   -5.9994248797  -0.2679444801   4.2842641157
H   -9.5603232225  -0.8759517301  -0.9678958044
H    4.8388780856  -4.3906049194   0.8295319274
H    7.1705208614  -3.7026177073   1.1536953705
H    7.3704724567   1.8240740735  -0.2086884010
H    7.0702770473   0.3220127491  -1.1245309023
H    3.3529654164   1.5824010016  -3.5287984404
H    2.7627717646   2.8553733290  -1.4410373158
H    2.7729872244   3.8697344972  -2.8792933989
H    4.1111393045   3.9560491174  -1.7411458845
H    5.7837650546   3.4430968271  -3.6470096234
H    4.4364694245   3.4013948504  -4.7810115489
H    5.5316966644   2.0287462388  -4.6750923450
H    8.8803660487  -2.5090828477   2.2202171076
H    9.1725022541  -2.6322240465   0.4661140191
H    9.8957813973  -1.3100563465   1.4000085150
*