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[求助]
高斯 NtrErr Called from FileIO.错误。优化可完成频率计算失败，求指教!!
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linux下进行ONIOM计算，低层采用MNDO方法，优化可完成，但频率计算失败。 Error termination in NtrErr: NtrErr Called from FileIO. 若低层采用AM1可顺利完成。 用MNDO对输入文件有特殊要求吗？磁盘空间应该是没问题的。 求高手指教？ 万分感谢！ 以下是输入文件，输出文件见附件 %nprocshared=8 %mem=800MW %chk=zhengHY84oniom.chk # opt freq=noraman oniom(m062x/6-31g(d,p):mndo) Title Card Required 0 1 0 1 0 1 Si -1 2.03738500 -4.55768900 6.02761800 H Si -1 -0.51016000 -5.23099400 2.51508200 H Si -1 -3.07338800 -2.85117800 6.62131100 H O -1 2.53960800 -5.38981600 4.70365700 L H 1 O -1 3.00798800 -3.24245900 6.18959200 L H 1 O -1 0.45717300 -6.35242300 3.25897100 L H 2 O -1 -2.04957700 -5.80984000 2.53479700 L H 2 O -1 0.00023300 -4.96769900 0.97608600 L H 2 O -1 -4.61655700 -3.23005000 6.20629700 L H 3 O -1 -3.00810600 -1.22998900 6.87811400 L H 3 O -1 4.61642200 -1.25037400 6.88476500 L H 279 O -1 -2.53957600 1.37743800 7.02008200 L H 277 Si -1 0.51066800 -5.79298200 -0.34934600 L O -1 -0.45676000 -7.11231200 -0.61435200 L O -1 0.44892700 -4.76785500 -1.63107700 L O -1 2.05002000 -6.33650500 -0.14884400 L O -1 -0.45706000 3.02343700 6.46897300 L H 278 O -1 2.04981500 3.03845900 5.56453600 L H 278 O -1 0.00024600 3.32847200 3.81649700 L H 278 Si -1 0.51087100 -4.79229200 -3.27214000 L Si -1 -0.51005000 4.79296000 3.27495100 L O -1 -0.45651900 -5.99714500 -3.87149900 L O -1 2.05028800 -5.09893500 -3.76349500 L O -1 0.00061500 -3.32778700 -3.81369100 L O -1 0.45735600 5.99781800 3.87430700 L O -1 -0.44809000 4.76852800 1.63388400 L O -1 -2.04945100 5.09960900 3.76630200 L Si -1 -0.50959800 -2.59251800 -5.19117900 L Si -1 -0.50981800 5.79365700 0.35215700 L O -1 0.45788900 -3.02276700 -6.46617000 L O -1 -0.44775100 -0.96995100 -4.94425100 L O -1 -2.04897000 -3.03778900 -5.56176100 L O -1 0.45759600 7.11298700 0.61715900 L O -1 -2.04918300 6.33717900 0.15165000 L O -1 0.00057500 4.96836800 -0.97328900 L Si -1 -0.50950200 0.43903800 -5.78594900 L Si -1 0.51100500 5.23163700 -2.51230300 L O -1 0.45799500 0.35558900 -7.12898100 L O -1 -2.04885100 0.71137500 -6.29732000 L O -1 0.00077300 1.64024400 -4.78838500 L O -1 -0.45633200 6.35309500 -3.25616900 L O -1 0.44919800 3.79821500 -3.31167900 L O -1 2.05040600 5.81053300 -2.53200500 L Si -1 0.51112500 3.20077400 -4.84032200 L O -1 -0.45619800 4.08990800 -5.85050700 L O -1 2.05055400 3.29893900 -5.41109800 L Si -1 -3.07301500 -6.94543300 1.92793900 L Si -1 -5.59569800 -4.53858700 6.04335400 L O -1 -4.61635500 -6.58579400 2.35954700 L O -1 -3.00784000 -6.98001600 0.28690400 L O -1 -5.16924700 -5.38512700 4.69918300 L O -1 -7.14188000 -3.99531800 5.93117000 L Si -1 -5.59557400 -6.60199000 3.67802800 L O -1 -7.14173600 -6.41720100 3.15491900 L Si -1 2.03734400 -6.58851000 3.69951300 L O -1 3.00824700 -6.57062100 2.37457400 L Si -1 3.07340800 -7.15864800 0.84212900 L O -1 4.61676200 -6.98885100 0.30664000 L Si -1 5.59553100 -0.11661300 7.55816600 L Si -1 3.07327900 4.30765400 5.78118600 L O -1 5.16921600 1.37616000 7.01485000 L O -1 7.14174900 -0.47718700 7.13675100 L O -1 4.61658200 3.75887500 5.90199500 L O -1 3.00832200 5.34078100 4.50569100 L Si -1 5.59562400 2.96352400 6.95385700 L O -1 7.14186500 3.13806000 6.42746500 L Si -1 3.07384300 -5.14123100 -5.05027800 L Si -1 5.59596300 -7.50208400 -0.90797000 L O -1 4.61711900 -5.33533900 -4.52288500 L O -1 3.00886000 -3.73734900 -5.90075200 L O -1 5.16969700 -6.76123900 -2.31321300 L O -1 7.14214300 -7.13343600 -0.49344100 L Si -1 5.59618100 -6.48536000 -3.87758900 L O -1 7.14240100 -5.94007200 -3.97897900 L Si -1 2.03813000 -2.93938100 -6.95874300 L O -1 2.54051600 -1.37679300 -7.01745000 L Si -1 2.03822600 0.09217400 -7.55351200 L Si -1 3.07409800 2.85183500 -6.61846000 L O -1 3.00901700 1.23068300 -6.87544400 L O -1 4.61739000 3.23073100 -6.20348600 L Si -1 3.07385400 6.94610100 -1.92512200 L Si -1 5.59653200 4.53926100 -6.04054000 L O -1 4.61719200 6.58646600 -2.35674000 L O -1 3.00867700 6.98068900 -0.28409600 L O -1 5.17008300 5.38580100 -4.69637600 L O -1 7.14271700 3.99599200 -5.92836400 L Si -1 5.59640900 6.60266200 -3.67522000 L O -1 7.14257300 6.41787400 -3.15211100 L Si -1 2.03779000 7.49792200 0.93584600 L Si -1 2.03757200 6.49723000 3.85863400 L O -1 2.54003400 6.76748500 2.31849900 L Si -1 -2.03733000 2.94006600 6.96162600 L Si -1 -3.07300600 5.14190400 5.05308500 L O -1 -3.00802300 3.73802400 5.90355800 L O -1 -4.61628200 5.33601300 4.52569200 L Si -1 -3.07257000 7.15932100 -0.83932100 L Si -1 -5.59534500 6.48603200 3.88039600 L O -1 -4.61592500 6.98952500 -0.30383400 L O -1 -3.00741100 6.57129400 -2.37176800 L O -1 -5.16886200 6.76191200 2.31602100 L O -1 -7.14156500 5.94074500 3.98178500 L Si -1 -5.59512500 7.50275900 0.91077800 L O -1 -7.14130700 7.13411000 0.49624700 L Si -1 -3.07225400 1.80470400 -6.97742800 L Si -1 -2.03650600 6.58918000 -3.69669600 L Si -1 -2.03638500 4.55831600 -6.02471500 L O -1 -4.61558600 1.25104700 -6.88196700 L O -1 -3.00721500 3.24317000 -6.18686200 L O -1 -2.53881300 5.39049600 -4.70086900 L Si -1 -3.07244800 -4.30698000 -5.77835900 L Si -1 -5.59468900 0.11727700 -7.55534900 L O -1 -4.61574400 -3.75820200 -5.89918800 L O -1 -3.00748600 -5.34010800 -4.50288400 L O -1 -5.16838000 -1.37548800 -7.01204300 L O -1 -7.14091300 0.47786000 -7.13394400 L Si -1 -5.59478700 -2.96285100 -6.95104800 L O -1 -7.14102700 -3.13738600 -6.42465800 L Si -1 -2.03695200 -7.49725000 -0.93303900 L Si -1 -2.03673700 -6.49655700 -3.85582700 L O -1 -2.53919900 -6.76681300 -2.31569200 L Si -1 8.68893400 4.54128000 -6.02975400 L Si -1 8.68881300 6.59240900 -3.67850300 L O -1 8.85102600 5.97025100 -5.20603400 L O -1 9.66799900 3.39125800 -5.38445700 L O -1 9.66785600 5.79705800 -2.62664100 L Si -1 8.68792900 -0.10853800 7.55128000 L Si -1 8.68802700 2.95327000 6.95057500 L O -1 8.85006500 1.52542800 7.77626000 L O -1 9.66713100 -0.62177100 6.33667000 L O -1 9.66724500 2.96946600 5.63209400 L Si -1 8.68836600 -7.49402000 -0.91484600 L Si -1 8.68858500 -6.48334200 -3.86680200 L O -1 8.85059800 -7.49515600 -2.56421800 L O -1 9.66747000 -6.36025000 -0.24146400 L O -1 9.66772600 -5.17481100 -3.70385500 L Si -1 11.21127500 3.19715000 -4.85706400 L Si -1 11.21102000 -4.79591500 -3.28888200 L O -1 11.66191200 4.47235700 -3.89919100 L O -1 11.27625800 1.79326900 -4.00659000 L O -1 11.66159200 -5.61469500 -1.92018400 L O -1 11.27610100 -3.17476300 -3.03189700 L Si -1 12.24698600 0.99530100 -2.94859900 L Si -1 12.24688900 -2.03625500 -2.35382900 L O -1 11.74460000 -0.56728700 -2.88989200 L O -1 12.15734900 1.66235800 -1.44784400 L O -1 12.15723100 -2.08680700 -0.71228500 L Si -1 11.21048600 -0.45197700 5.80118200 L Si -1 11.21080200 -5.80659400 -0.33692500 L O -1 11.66119300 1.14270200 5.82595600 L O -1 11.27564500 -1.04000300 4.26873600 L O -1 11.27584200 -4.36812700 0.45364100 L Si -1 12.24654900 -1.02211600 2.94380700 L Si -1 12.24667100 -3.05297900 0.61578900 L O -1 11.74424300 -2.22080000 1.93963300 L O -1 12.15708300 0.42478800 2.16680800 L Si -1 11.21115300 5.24827900 -2.50581300 L Si -1 11.21058200 2.60983300 5.20047600 L O -1 11.27611500 4.21515200 -1.23033800 L O -1 11.27576100 2.57524300 3.55945000 L Si -1 12.24686400 3.05870300 -0.58328000 L Si -1 12.24664800 2.05801200 2.33950800 L O -1 11.74440300 2.78844800 0.95685400 L Si -1 -8.68709400 0.10921200 -7.54847300 L Si -1 -8.68719100 -2.95259700 -6.94776800 L O -1 -8.84922800 -1.52475300 -7.77345300 L O -1 -9.66629500 0.62244500 -6.33386300 L O -1 -9.66640900 -2.96879300 -5.62928700 L Si -1 -8.68774800 6.48401400 3.86961000 L Si -1 -8.68752900 7.49469400 0.91765300 L O -1 -8.84976100 7.49583100 2.56702500 L O -1 -9.66689000 5.17548400 3.70666200 L O -1 -9.66663300 6.36092400 0.24427100 L Si -1 -8.68809800 -4.54060500 6.03256200 L Si -1 -8.68797800 -6.59173600 3.68131100 L O -1 -8.85018900 -5.96957700 5.20884200 L O -1 -9.66716200 -3.39058600 5.38726400 L O -1 -9.66701900 -5.79638400 2.62944700 L Si -1 -11.20974600 -2.60915900 -5.19766900 L Si -1 -11.21031600 -5.24760600 2.50862000 L O -1 -11.66035600 -1.14202900 -5.82314900 L O -1 -11.27492400 -2.57457100 -3.55664300 L O -1 -11.66107600 -4.47168300 3.90199900 L O -1 -11.27527800 -4.21447800 1.23314600 L Si -1 -12.24581100 -2.05733700 -2.33670200 L Si -1 -12.24602700 -3.05803000 0.58608800 L O -1 -11.74356500 -2.78777500 -0.95404800 L O -1 -12.15624600 -0.42411400 -2.16400000 L O -1 -12.15651300 -1.66168300 1.45065200 L Si -1 -11.20964900 0.45264900 -5.79837400 L O -1 -11.27480900 1.04067600 -4.26592900 L Si -1 -11.20996500 5.80726600 0.33973300 L Si -1 -12.24571300 1.02279100 -2.94099900 L O -1 -11.66075500 5.61536800 1.92299200 L O -1 -11.27500600 4.36880100 -0.45083300 L O -1 -11.74340700 2.22147300 -1.93682600 L Si -1 -12.24583300 3.05365400 -0.61298000 L O -1 -12.15639500 2.08748200 0.71509100 L Si -1 -11.21018400 4.79658900 3.29168900 L O -1 -11.27526300 3.17543700 3.03470500 L Si -1 -11.21043700 -3.19647600 4.85987100 L Si -1 -12.24605300 2.03692800 2.35663600 L O -1 -11.27542100 -1.79259600 4.00939700 L O -1 -11.74376500 0.56796200 2.89270000 L Si -1 -12.24614900 -0.99462800 2.95140700 L H -1 9.06905300 4.04083200 7.86322400 L H -1 9.06890100 -0.77066400 8.80720600 L H -1 12.12528300 3.62473600 5.74287400 L H -1 12.12512900 -1.18675900 6.68685500 L H -1 13.64811200 -1.23151500 3.33453900 L H -1 13.64822900 2.39943600 2.62217300 L H -1 13.64846600 3.50166600 -0.59718100 L H -1 13.64824600 -3.46844400 0.77030500 L H -1 13.64861100 1.06926100 -3.38549400 L H -1 13.64850400 -2.26989500 -2.73037700 L H -1 12.12580400 -5.19551000 -4.36795300 L H -1 12.12606800 3.15935000 -6.00711700 L H -1 9.06972000 -7.23993000 -5.06813800 L H -1 9.07010200 4.78784300 -7.42790100 L H -1 2.11835800 0.13735600 -9.02063100 L H -1 2.11824300 -3.53555800 -8.30003100 L H -1 -2.67263800 -4.99519800 -7.01424300 L H -1 -2.67241800 1.97491100 -8.38172800 L H -1 -5.45079500 0.11626800 -9.01828800 L H -1 -5.45090900 -3.51468500 -8.30592200 L H -1 -9.06821700 -4.04015700 -7.86041700 L H -1 -9.06806300 0.77133800 -8.80439800 L H -1 -12.12429300 1.18743200 -6.68404700 L H -1 -12.12444500 -3.62406300 -5.74006700 L H -1 -13.64739100 -2.39876300 -2.61936500 L H -1 -13.64727700 1.23219000 -3.33173200 L H -1 -13.64740900 3.46911700 -0.76749800 L H -1 -13.64762900 -3.50099200 0.59998800 L H -1 -13.64777300 -1.06858800 3.38830200 L H -1 -13.64766700 2.27057000 2.73318300 L H -1 -12.12462300 6.78442100 -0.26810900 L H -1 -12.12496600 5.19618500 4.37075900 L H -1 -9.06888400 7.24060400 5.07094600 L H -1 -5.45157700 7.75348500 4.61100800 L H -1 -2.67330600 6.27297100 5.90268700 L H -1 -2.11740500 3.53623100 8.30283900 L H -1 2.11757600 7.74520400 4.63133100 L H -1 2.67347500 4.99587100 7.01705000 L H -1 5.45174800 3.51535900 8.30872900 L H -1 5.45163100 -0.11559400 9.02109500 L H -1 -2.11749300 -0.13670200 9.02343900 L H 277 H -1 2.67319800 -1.97424400 8.38451900 L H 279 H -1 -9.06926700 -4.78717000 7.43070900 L H -1 -12.12523300 -3.15867600 6.00992300 L H -1 5.45283100 5.43671000 -7.19589100 L H -1 5.45241200 -7.75281100 -4.60820100 L H -1 2.67445300 3.57806600 -7.83245000 L H -1 2.67414100 -6.27229900 -5.89988000 L H -1 2.11783800 8.95760300 1.09019600 L H -1 12.12587900 6.38261000 -2.31223000 L H -1 9.06991200 8.01110300 -3.73301400 L H -1 2.67417700 8.24739900 -2.47990200 L H -1 5.45268700 7.86911400 -4.40757600 L H -1 -2.67280600 8.57374900 -0.81734700 L H -1 -9.06854100 8.82884000 0.43207800 L H -1 -5.45131700 8.95203300 1.11032700 L H -1 -2.11646600 7.88234100 -4.39113300 L H -1 -2.11632100 5.42182500 -7.21166900 L H -1 5.45215400 -8.95136000 -1.10752000 L H -1 9.06937700 -8.82816700 -0.42927100 L H -1 2.67364500 -8.57307600 0.82015500 L H -1 12.12546100 -6.78374700 0.27091500 L H -1 2.11730300 -7.88166700 4.39393900 L H -1 2.11712900 -5.42116100 7.21447300 L H 1 H -1 -2.67357100 -3.57737900 7.83525200 L H 3 H -1 -5.45199400 -5.43603600 7.19869700 L H -1 -9.06907500 -8.01043000 3.73582200 L H -1 -12.12504200 -6.38193500 2.31503600 L H -1 -2.11700000 -8.95692900 -1.08738900 L H -1 -2.11674000 -7.74453000 -4.62852500 L H -1 -2.67334100 -8.24672400 2.48270900 L H -1 -5.45185200 -7.86844000 4.41038400 L Si -1 -2.03765000 -0.09145600 7.55660200 H Si -1 0.51045400 2.59320600 5.19396300 H Si -1 3.07326400 -1.80403100 6.98024000 H Al 0 0.55657600 -0.34117700 5.85532500 H H 0 -0.09974600 -1.29777800 3.71944900 H Si 0 -0.54598500 -3.26200000 4.83512500 H O 0 -0.52342400 -0.46411200 7.17338300 H O 0 0.36232400 1.03540500 4.88388400 H O 0 2.14931700 -0.74138100 6.24154600 H O 0 -0.04669100 -1.65413100 4.62547300 H O 0 0.48566200 -4.01270500 5.82735000 H O 0 -0.44881900 -3.83699600 3.33934700 H O 0 -2.03506900 -3.28482700 5.42071900 H[ Last edited by ifree on 2012-6-27 at 11:36 ] |
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- 专业: 理论和计算化学
7楼2013-05-11 09:47:19
8楼2013-05-11 17:19:44
