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梦琪天堂

金虫 (初入文坛)

应助: 0 (幼儿园)
金币: 772
帖子: 11
在线: 12.3小时
虫号: 1537689
注册: 2011-12-14
专业: 分析化学

[求助] 结构优化，频率,gaussian运行后自动停止了，是什么问题？谢谢！

麻烦帮我看看，结构优化，频率gaussian运行后停止了，是什么问题？谢谢！
%NProcShared=6
%mem=3500mb
%chk=cu-1.chk
#p b3lyp/gen opt freq

Lanl2dz  for cu, 6-31+G** for c and o and p and n and h

0 2
Cu             -1.81960090 -0.42147396 0.67497378
P                -1.00888986 1.63264331 0.71141700
P                -0.15894915 -1.80151294 0.22189277
C                -2.34125146 2.73588932 1.27735470
C                -2.49559783 3.00399704 2.64419349
C                -3.21281105 3.31723071 0.34652505
C                -3.52144931 3.85333638 3.08024161
H                -1.83015033 2.56018379 3.35489701
C                -4.23868576 4.16661744 0.78260521
H                -3.09500718 3.11259549 -0.69710063
C                -4.39300675 4.43462708 2.14946548
H                -3.63925831 4.05798257 4.12386156
H                -4.90414289 4.61050155 0.07193763
H                -5.17628661 5.08309850 2.48242571
C                0.40790572 1.75142063 1.84760874
C                0.48763672 0.90164225 2.95914892
C                1.41903161 2.69242730 1.61104650
C                1.57866587 0.99265481 3.83393798
H                -0.28453126 0.18329481 3.13989788
C                2.51004915 2.78348804 2.48589497
H                1.35804562 3.34135516 0.76248930
C                2.58991356 1.93352818 3.59728249
H                1.63958321 0.34376121 4.68254143
H                3.28209159 3.50196514 2.30529612
H                3.42300004 2.00294820 4.26515794
C                -0.47713214 2.13415901 -0.95434953
C                -0.83114423 1.41333087 -2.11578950
C                0.30762042 3.29025037 -1.07297658
C                -0.59966419 1.98638538 -3.37502589
C                0.60084840 3.81693689 -2.33616447
H                0.67362489 3.77850651 -0.19404382
C                0.11221191 3.18682560 -3.48533067
H                -0.95849612 1.49750886 -4.25658283
H                1.19328893 4.70377097 -2.42234832
H                0.28780545 3.61859702 -4.44847389
C                0.48700200 -1.47470469 -1.44705353
C                1.73799954 -2.01010247 -1.78549313
C                -0.23056950 -0.72015910 -2.40467235
C                2.20577419 -1.93159073 -3.10217726
H                2.33233601 -2.49067260 -1.03666412
C                0.21049313 -0.71040744 -3.73639798
C                1.42397151 -1.31580158 -4.08500126
H                3.15805960 -2.34712537 -3.35784766
H                -0.37819007 -0.22760616 -4.48821028
H                1.75601169 -1.30216386 -5.10210190
C                1.18231986 -1.61752513 1.43832580
C                1.17341879 -2.38235373 2.61259891
C                2.22408058 -0.71077868 1.20059719
C                2.20617149 -2.24024650 3.54920194
H                0.37812891 -3.07479724 2.79408017
C                3.25678907 -0.56866209 2.13720483
H                2.23096674 -0.12694432 0.30393685
C                3.24781908 -1.33338021 3.31151691
H                2.19937789 -2.82415049 4.44580809
H                4.05212763 0.12373413 1.95571576
H                4.03629200 -1.22485669 4.02665359
C                -0.81201819 -3.49915087 0.28544212
C                -1.87482932 -3.80964387 1.14446548
C                -0.25190536 -4.49593516 -0.52493177
C                -2.37767074 -5.11685490 1.19292507
H                -2.30239792 -3.04867397 1.76330969
C                -0.75471983 -5.80312344 -0.47644545
H                0.55968068 -4.25890593 -1.18072583
C                -1.81765396 -6.11357410 0.38243326
H                -3.18920100 -5.35392140 1.84875259
H                -0.32705826 -6.56414980 -1.09520855
H                -2.20165480 -7.11162106 0.41938077
O                -1.38452234 0.08324838 -2.07968035
C                -4.37178010 -0.81218375 0.13211891
C                -5.58238542 -0.91405909 -0.55532978
C                -5.55015631 -0.87975833 -1.95637434
C                -4.31059063 -0.74763423 -2.60942851
C                -3.13467574 -0.62572689 -1.84720705
N                -3.22452936 -0.63768237 -0.51340800
H                -6.45556302 -0.95515090 -2.52158329
H                -6.50762346 -1.01936981 -0.02831779
H                -4.26312310 -0.73807160 -3.67832042
H                -2.18411727 -0.52100191 -2.32715582
O                -2.69661953 -0.80215245 2.22878159
P                -4.18590576 -0.91913621 1.95361343
C                -5.78343648 -4.98051323 3.47767841
C                -4.75325664 -4.94449500 2.52825419
C                -4.26896757 -3.71329908 2.06612588
C                -4.81473765 -2.51815815 2.55358755
C                -5.84480861 -2.55416766 3.50312864
C                -6.32920921 -3.78534190 3.96511028
H                -6.15328417 -5.92055841 3.83043052
H                -4.33647518 -5.85704243 2.15618570
H                -3.48251051 -3.68578386 1.34110612
H                -6.26141642 -1.64160440 3.87540815
H                -7.11576643 -3.81283505 4.69000084
C                -6.49016814 0.51599330 2.62970274
C                -5.09997303 0.42100905 2.77863128
C                -4.41354410 1.35798481 3.56268587
C                -5.11730132 2.39008512 4.19776942
C                -6.50750875 2.48518318 4.04874120
C                -7.19394976 1.54814494 3.26468574
H                -7.01424473 -0.19953370 2.03114045
H                -3.35208658 1.28535279 3.67638433
H                -4.59319271 3.10550476 4.79643317
H                -7.04485353 3.27324164 4.53359112
H                -8.25540784 1.62078100 3.15086230

C P O N H 0
6-31+G**
****
Cu 0
Lanl2dz
****

Cu 0
Lanl2dz

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -3904.88529870    A.U. after  129 cycles
         Convg  = 0.1471D-06          -V/T =  2.1272
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7548 S= 0.5024
<L.S>= 0.000000000000E+00
KE= 3.464266255276D+03 PE=-3.149124546903D+04 EE= 1.277731944597D+04
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7548, after    0.7500
DiagDN has N=  1306 LTot=  3952 but NE2=    3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/0309/g09/l502.exe at Sun Apr 28 18:28:51 2013.
Job cpu time:  7 days  4 hours 26 minutes 53.0 seconds.
File lengths (MBytes):  RWF= 1558 Int=    0 D2E=    0 Chk=    40 Scr=    1

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