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haoziok

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 2336.9
红花: 1
帖子: 378
在线: 132.5小时
虫号: 1331361
注册: 2011-06-26
性别: GG
专业: 光谱分析

[求助] 求助高斯计算中的计算错误怎么解决呀！

Largest displacement in micro-iterations:  0.00D+00
Max number of microiteration restarts exceeded.
Error termination via Lnk1e in /home/apps/g09/l103.exe at Thu Jul 21 14:18:18 2011.
请问大家这是什么错误呀  这种错误怎么解决呀？

%chk=cuook001phenol6.chk
%mem=600MW
%nprocshared=12
#p opt oniom(b3lyp/6-31g:uff) scf=(maxcycle=300,xqc)

Title Card Required

0 1 0 1 0 1
Cu-          -1 -5.61322200 -6.35315700 0.57872800 L
Cu-          -1 -6.67577800 -3.11309000 0.61097800 L
Cu-          -1 -7.73802300 0.12602700 0.64321900 L
Cu-          -1 -8.80057900 3.36609400 0.67547000 L
Cu-          -1 -1.21512100 -4.91579500 1.07734900 L
Cu-          -1 -2.27767700 -1.67572800 1.10959900 L
Cu-          -1 -3.33992200 1.56338900 1.14184000 L
Cu-          -1 -4.40247800 4.80345600 1.17409100 L
Cu-          -1 3.18206400 -3.47873100 1.57570000 L
Cu-          -1 2.11950800 -0.23866400 1.60795000 L
Cu-          -1 1.05726300 3.00045300 1.64019200 L
Cu-          -1 -0.00529300 6.24052000 1.67244200 L
Cu-          -1 -2.76677000 -5.39768800 -1.63117300 L
Cu-          -1 -3.82932600 -2.15762100 -1.59892200 L
Cu-          -1 -4.89157100 1.08149600 -1.56668100 L
Cu-          -1 -5.95412700 4.32156300 -1.53443100 L
Cu-          -1 1.63041500 -3.96062300 -1.13282200 L
Cu-          -1 0.56785900 -0.72055600 -1.10057100 L
Cu-          -1 -0.49438600 2.51856000 -1.06833000 L
Cu-          -1 -1.55694200 5.75862700 -1.03608000 L
Cu-          -1 6.02760000 -2.52355900 -0.63447000 L
Cu-          -1 4.96504400 0.71650800 -0.60222000 L
Cu-          -1 3.90279900 3.95562500 -0.56997900 L
Cu-          -1 2.84024300 7.19569200 -0.53772800 L
Cu-          -1 -2.88258200 -7.25546000 0.81190300 L
Cu-          -1 -3.94544900 -4.01444300 0.84416300 L
Cu-          -1 -5.00800600 -0.77437600 0.87641400 L
Cu-          -1 -6.07056200 2.46569100 0.90866400 L
Cu-          -1 1.51460400 -5.81839600 1.31025500 L
Cu-          -1 0.45173600 -2.57737800 1.34251500 L
Cu-          -1 -0.61082100 0.66268900 1.37476500 L
Cu-          -1 -1.67337700 3.90275600 1.40701600 L
Cu-          -1 5.91178900 -4.38133100 1.80860600 L
Cu-          -1 4.84892100 -1.14031400 1.84086600 L
Cu-          -1 3.78636500 2.09975300 1.87311700 L
Cu-          -1 2.72380800 5.33982000 1.90536700 L
Cu-          -1 -0.03613000 -6.29999000 -1.39799700 L
Cu-          -1 -1.09899800 -3.05897300 -1.36573700 L
Cu-          -1 -2.16155400 0.18109400 -1.33348700 L
Cu-          -1 -3.22411000 3.42116100 -1.30123600 L
Cu-          -1 4.36105500 -4.86292600 -0.89964600 L
Cu-          -1 3.29818700 -1.62190900 -0.86738600 L
Cu-          -1 2.23563100 1.61815800 -0.83513500 L
Cu-          -1 1.17307500 4.85822500 -0.80288500 L
Cu-          -1 8.75824000 -3.42586200 -0.40129400 L
Cu-          -1 7.69537200 -0.18484500 -0.36903500 L
Cu-          -1 6.63281600 3.05522200 -0.33678400 L
Cu-          -1 5.57026000 6.29528900 -0.30453300 L
O-O_3          -1 -1.52036800 -4.38230800 -2.73090500 L
O-O_3          -1 -2.58292400 -1.14224100 -2.69865500 L
O-O_3          -1 -3.64548000 2.09782600 -2.66640400 L
O-O_3          -1 -4.70803700 5.33789300 -2.63415400 L
O-O_3          -1 2.87773300 -2.94494600 -2.23228400 L
O-O_3          -1 1.81517700 0.29512100 -2.20003300 L
O-O_3          -1 0.75262100 3.53518800 -2.16778300 L
O-O_3          -1 -0.30993600 6.77525500 -2.13553200 L
O-O_3          -1 7.27491800 -1.50788100 -1.73393300 L
O-O_3          -1 6.21236200 1.73218600 -1.70168200 L
O-O_3          -1 5.14980600 4.97225300 -1.66943200 L
O-O_3          -1 4.08724900 8.21232000 -1.63718100 L
O-O_3          -1 -3.18722400 -6.72072400 -2.99607100 L
O-O_3          -1 -4.24978100 -3.48065700 -2.96382100 L
O-O_3          -1 -5.31233700 -0.24059000 -2.93157000 L
O-O_3          -1 -6.37489300 2.99947700 -2.89932000 L
O-O_3          -1 1.20996100 -5.28366000 -2.49772000 L
O-O_3          -1 0.14740400 -2.04359300 -2.46546900 L
O-O_3          -1 -0.91515200 1.19647400 -2.43321900 L
O-O_3          -1 -1.97770800 4.43654100 -2.40096800 L
O-O_3          -1 5.60714600 -3.84659600 -1.99936800 L
O-O_3          -1 4.54459000 -0.60652900 -1.96711800 L
O-O_3          -1 3.48203300 2.63353800 -1.93486700 L
O-O_3          -1 2.41947700 5.87360500 -1.90261700 L
O-O_3          -1 -1.28344800 -7.31566800 -0.29853500 L
O-O_3          -1 -2.34600400 -4.07560100 -0.26628400 L
O-O_3          -1 -3.40856100 -0.83553400 -0.23403400 L
O-O_3          -1 -4.47111700 2.40453300 -0.20178300 L
O-O_3          -1 3.11465300 -5.87830600 0.20008600 L
O-O_3          -1 2.05209700 -2.63823900 0.23233700 L
O-O_3          -1 0.98954000 0.60182800 0.26458700 L
O-O_3          -1 -0.07301600 3.84189500 0.29683800 L
O-O_3          -1 7.51183800 -4.44124200 0.69843800 L
O-O_3          -1 6.44928200 -1.20117500 0.73068800 L
O-O_3          -1 5.38672600 2.03889200 0.76293900 L
O-O_3          -1 4.32416900 5.27895900 0.79518900 L
O-O_3          -1 -4.01286100 -6.41401800 -0.53145000 L
O-O_3          -1 -5.07541700 -3.17395100 -0.49920000 L
O-O_3          -1 -6.13797300 0.06611600 -0.46694900 L
O-O_3          -1 -7.20053000 3.30618300 -0.43469900 L
O-O_3          -1 0.38432400 -4.97695400 -0.03309900 L
O-O_3          -1 -0.67823200 -1.73688700 -0.00084800 L
O-O_3          -1 -1.74078800 1.50318000 0.03140200 L
O-O_3          -1 -2.80334400 4.74324700 0.06365300 L
O-O_3          -1 4.78150900 -3.53988900 0.46525200 L
O-O_3          -1 3.71895300 -0.29982200 0.49750300 L
O-O_3          -1 2.65639700 2.94024500 0.52975300 L
O-O_3          -1 1.59384100 6.18031200 0.56200400 L
H-H_          0 -2.42286743 -2.70357847 8.51169648 H
C-C_R          0 -1.88087414 -2.68004517 7.57239773 H
C-C_R          0 -2.53439781 -2.31069816 6.38836408 H
C-C_R          0 -0.52410473 -3.01775633 7.53244464 H
C-C_R          0 -1.84424014 -2.27576420 5.17491855 H
H-H_          0 -3.58741111 -2.04852828 6.41037525 H
C-C_R          0 0.17735244 -2.99120134 6.32148975 H
H-H_          0 -0.00601818 -3.30443638 8.44220341 H
C-C_R          0 -0.48791647 -2.62155081 5.14645604 H
H-H_          0 -2.33609937 -1.98809790 4.25169607 H
H-H_          0 1.23135263 -3.25650354 6.29319082 H
O-O_R          0 0.14712703 -2.57755527 3.90724765 H
H-H_          0 1.08887541 -2.82546218 3.97584590 H

这是我的输入文件求教高手知道呀？谢谢

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