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大家好，我使用ORCA对含有182个原子的石墨烯团簇进行优化时，很难收敛，输出文件提示了很多次warning，例如：
WARNING: 696 diagonal Hessian elements are negative!
WARNING : negative HOMO - LUMO gap : -0.590539
请问是我哪里的设置有问题吗？
我的输入文件信息为：
! B97-3c opt noautostart miniprint nopop
%maxcore 2000
%pal nprocs 48 end
%scf
convergence loose
end
* xyz 0 1
H 26.49035880 2.49365870 -0.70260469
H 4.70358756 2.47585125 -0.53435712
H 4.69167451 4.92056311 -0.79665374
H 4.70010230 12.32230042 -0.62041155
H 4.68578284 9.86408829 -0.85532575
H 4.68178699 7.38907916 -0.91400773
H 5.93390766 0.39812981 -0.12022439
H 10.17414445 -1.92890231 0.76364288
H 12.29155242 -3.08929042 1.20521988
H 8.05488808 -0.76750485 0.30760414
H 16.86228349 -4.24032634 1.64169842
H 18.97194590 -3.05265922 1.32381507
H 25.28708041 0.41982009 -0.17906005
H 23.18127571 -0.73416810 0.37164104
H 21.08632016 -1.87942718 0.89453430
H 26.50827515 12.34689200 -0.86407406
H 12.30453619 17.73857912 1.50695186
H 14.40854081 -4.26111765 1.59159028
H 26.52626901 7.36797055 -1.15772799
H 14.41917620 18.84018495 2.07467697
H 26.53194521 9.87382252 -1.10833455
H 25.26974918 14.39365833 -0.35054701
H 23.15624343 15.50755530 0.28048106
H 26.51015238 4.90502486 -1.00583085
H 18.96367465 17.67367480 1.63077274
H 16.87423668 18.79488726 2.13006636
H 5.93404562 14.39354586 -0.19608342
H 8.06814090 15.53937447 0.29370781
H 21.06175650 16.58686586 0.98498531
H 10.19085581 16.65006032 0.88080488
C 20.54143020 6.18825360 -0.60357973
C 22.61601509 4.97860317 -0.62388004
C 18.40052841 9.71822481 -0.45929312
C 22.62996607 12.22460747 -0.46215902
C 20.52234128 13.33527779 0.11258408
C 16.31067136 17.91648611 1.84858532
C 18.42455929 16.76362307 1.40757553
C 20.52880066 15.66562107 0.79537863
C 22.62831218 14.57741462 0.12048459
C 18.42056919 7.44945647 -0.50221576
C 18.43451605 14.41919124 0.74198495
C 24.76912546 6.16351068 -0.96089508
C 20.51432478 10.98006436 -0.50791088
C 20.56674550 8.59265146 -0.81353162
C 16.32771600 10.66855482 0.03864645
C 24.77509139 11.05486541 -0.85996630
C 24.78800438 8.61389468 -1.04772085
C 22.65941626 9.83158704 -0.86565084
C 24.74997926 13.45170954 -0.45798026
C 18.41519969 12.06177189 0.11260086
C 16.32592459 13.15090557 0.55797348
C 14.93491920 10.87751300 -0.14802811
C 6.45995716 13.45729976 -0.32120449
C 8.58518611 12.24809061 -0.42453895
C 12.80379047 9.81059963 -0.73988081
C 10.69705877 11.02615385 -0.57735330
C 22.66875701 7.39441501 -0.90657271
C 16.32873245 15.55039005 1.16767287
C 23.34983426 11.05128378 -0.75106973
C 17.04244451 7.75652582 -0.23214697
C 21.23359572 14.54940041 0.34416898
C 19.14878062 15.62862561 0.99262405
C 17.05137654 16.74405152 1.48745678
C 23.32641372 3.76955106 -0.50910617
C 23.32834216 13.45413515 -0.26665322
C 14.88460544 8.60979115 -0.89662997
C 25.41962663 2.49834584 -0.55912228
C 25.43449224 12.32229963 -0.74168905
C 23.36416861 8.61302883 -0.97264498
C 25.43563511 4.92919406 -0.90081671
C 23.34539120 6.16615424 -0.84763265
C 21.25878455 7.37209171 -0.81630436
C 24.74511440 3.75477319 -0.67173841
C 19.18938879 8.59386769 -0.68232648
C 12.82639725 12.15032490 -0.10526104
C 25.44850878 7.38592661 -1.08319752
C 21.25239671 9.81811417 -0.77891537
C 14.96362913 17.94255307 1.81796835
C 19.10481631 10.92910874 -0.32312568
C 17.01889815 11.92845016 0.26369357
C 14.92629840 15.58739342 1.13486267
C 25.45338956 9.86434993 -1.03199771
C 21.22367129 12.18787381 -0.30424879
C 19.12791710 13.27144584 0.32677443
C 17.02988044 14.36135176 0.84009887
C 19.12975290 6.23608334 -0.43658008
C 17.02827358 9.38395824 -0.19261948
C 14.92282799 13.22501930 0.50567304
C 12.10694731 1.41346796 0.28986674
C 12.81676508 14.48753708 0.59914967
C 6.45347136 3.74008914 -0.58712515
C 8.58830486 2.55052812 -0.26805451
C 10.70272630 1.38450357 0.14783975
C 12.81182408 0.23110675 0.59391073
C 6.45966572 1.33678685 -0.22613634
C 10.71039490 -0.99946114 0.63094436
C 12.83129742 -2.16324599 1.06234109
C 8.58941489 0.16388267 0.18010275
C 14.21721319 0.25745617 0.70184646
C 12.81570580 2.63094634 0.12441326
C 12.80583442 7.40284470 -0.82245046
C 6.44681143 11.05410669 -0.69760030
C 8.56980915 9.83590204 -0.80586473
C 10.68510762 8.61207503 -0.90514805
C 8.57827499 4.96046168 -0.65927134
C 6.43745740 8.61654331 -0.88978938
C 8.56656774 7.39312189 -0.88285826
C 10.69694341 6.18362968 -0.74708784
C 10.70599866 3.78211630 -0.33399282
C 12.11599678 3.81003911 -0.20192585
C 9.99455587 4.96889011 -0.59722057
C 7.86780008 6.17080589 -0.81221693
C 14.20608294 -2.15690530 1.15229139
C 5.78170776 2.48154312 -0.45503161
C 7.88690658 1.31747581 -0.10197592
C 9.99356794 0.15947901 0.32240741
C 12.09893071 -0.99334415 0.76720723
C 9.99805967 2.56802349 -0.15596435
C 7.88043104 3.74166308 -0.51273338
C 5.77227637 4.92899331 -0.75482224
C 5.77920733 12.31456217 -0.55509995
C 7.87488413 11.05654838 -0.66003136
C 9.98587574 9.83295889 -0.80078265
C 12.09836684 8.61054753 -0.90603884
C 14.23149078 5.07094891 -0.19263183
C 5.76705190 9.85998146 -0.83348494
C 7.86387224 8.61683137 -0.88776067
C 9.98476079 7.39231827 -0.88246165
C 12.10997115 6.19325823 -0.67467033
C 14.21830553 2.66887375 0.27037165
C 5.76302042 7.39172745 -0.90120763
C 12.82692362 5.01795540 -0.37828445
C 8.59861375 14.61316813 0.11956380
C 6.44142781 6.17047011 -0.83694425
C 16.30571486 -3.33394370 1.44918059
C 19.14376828 1.45938549 0.44599233
C 21.25514027 0.20841268 0.44725897
C 14.92471690 3.88785552 0.12478311
C 17.03599345 0.28729215 0.77143982
C 19.15751147 -0.95484225 0.89373045
C 17.03499213 2.72520296 0.36809604
C 16.33283034 6.47049475 -0.12175660
C 14.21770496 14.42937721 0.75732693
C 12.10711440 15.69644603 0.86157663
C 14.22686735 12.07626434 0.08624563
C 10.00380787 14.60458110 0.27100917
C 12.11531566 13.34745850 0.16288885
C 14.22132757 9.77713141 -0.63749662
C 7.88894602 13.47599030 -0.20939756
C 14.21029712 16.79143053 1.42213179
C 9.99650817 12.23225827 -0.34736597
C 12.10979353 11.00748876 -0.49987221
C 12.83939646 16.82363303 1.29250596
C 10.72256943 15.72961684 0.68305260
C 14.93996653 6.28330182 -0.33227295
C 14.22719444 7.42449905 -0.72508802
C 23.34355974 1.34872269 -0.06832866
C 19.14559155 3.86995116 0.01388657
C 18.42839651 -2.13124714 1.16848119
C 18.41898124 5.07985847 -0.10700139
C 20.54346306 3.84499871 -0.16886811
C 22.64130631 2.57330516 -0.20818075
C 24.75861505 1.35758699 -0.27043706
C 16.32917788 3.95139407 0.19124697
C 18.44304831 2.67966445 0.29679374
C 20.54358426 1.43706979 0.29446730
C 22.64658940 0.19803571 0.26019357
C 16.33205284 1.50518244 0.57062350
C 18.44160730 0.26687867 0.71682309
C 20.54361294 -0.95389024 0.76638733
C 16.32885403 -0.92136917 0.98953360
C 17.05205276 -2.13440665 1.21142605
C 14.92619325 -0.93696922 0.95792139
C 14.92453174 1.47623073 0.53252354
C 14.95750149 -3.34571104 1.42130254
C 17.02262925 5.19625502 0.01644241
C 21.24196647 2.62020380 -0.02822994
C 10.71106573 13.39380894 0.01208034
N 21.23287940 5.00058583 -0.47487479
H 16.11729533 8.81859620 20.96558209
H 16.39543885 8.64285140 19.96228202
H 16.67378525 8.46699543 18.95833773
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发表于 Post on 2022-10-23 12:32:44
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