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