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[求助]
qst2尋找過渡態(tài)遇到l101錯誤應(yīng)該如何解決 已有1人參與
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各位蟲友們，我在用qst2尋找過渡態(tài)時遇到作業(yè)一提交任務(wù)就結(jié)束的問題，log文件下方顯示： New curvilinear step not converged. ***** Convergence failure in GTrans ***** Try using 3 structures as input for QST transition state search Error termination via Lnk1e in /public/soft/Gauss09A02/g09/l101.exe at Mon Feb 20 18:56:35 2017. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. 對于這個問題不是太明白，為什么會出現(xiàn)這樣的問題呢？ |
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這是我的輸入文件，您有時間能幫忙看下有沒有什么問題嗎？ %mem=4600MB %nprocshared=4 #p opt=(modredundant,qst2) b3lyp/gen iop(1/8=8,5/13=1) scfcon=6 reactant 0 1 C 1.37683100 4.47954900 -2.62824900 C 1.98382800 3.16355400 -2.15697800 O 3.10992800 2.83164300 -2.56489000 O 1.24881500 2.46518400 -1.34814000 C 0.76320200 -4.03946500 -2.39438800 C 0.52836600 -2.76447800 -1.57993400 O 1.21171100 -1.74910600 -1.72873900 N -0.47642200 -2.82277600 -0.66414300 C 1.76097600 -3.30152300 2.57365800 C 1.51300600 -1.86023500 2.24448600 O 2.00547300 -1.40189500 1.20449700 N 0.74964600 -1.12835500 3.07626600 C 2.70377500 2.04817200 4.06681700 C 2.47207500 1.62053000 2.60821900 O 1.24667800 1.49574000 2.22726700 O 3.43052200 1.37014200 1.83862600 O 5.75836000 0.32220400 0.42226900 O 3.74015800 0.47575100 -1.44904500 Ca 1.76933200 0.50415900 -0.12935100 O -0.24192200 3.42922700 0.80164100 H 0.46658400 4.28315700 -3.20574900 H 1.08653800 5.08896400 -1.76645500 H 2.11619700 2.94394400 4.28423000 H 2.35035400 1.25253100 4.73149700 H 0.12987500 -4.87286400 -2.08115300 H 1.81366400 -4.32437400 -2.29769400 H -1.13457600 -3.58522800 -0.66155000 H 1.35435800 -3.61509000 3.53918400 H 2.83859800 -3.48240900 2.55968800 H 0.67382600 -0.11767300 2.89736300 H 4.57027400 0.47319300 -0.92522900 H 3.67279600 1.33870600 -1.93642800 H 0.24107900 2.87468200 1.44328300 H 0.22891400 3.25734900 -0.03978400 H 1.31753300 -3.91420000 1.78365100 H 0.57939800 -3.82255900 -3.45043000 H 0.41329700 -1.51903400 3.94130800 H 3.76104200 2.23539600 4.25956100 C -3.01037400 2.53491600 1.78266400 O -2.71904400 1.13700300 1.46309700 O -0.70766400 0.19009800 0.02911100 O -2.60667300 1.70104600 -0.97181400 C -1.88793700 1.92956600 -2.21845300 H -3.94704000 2.81506600 1.29624400 H -0.83320700 2.13011600 -2.01584600 H -2.18020700 3.16574300 1.46000200 H -3.12731600 2.55616500 2.86589600 H -2.36802800 2.79806500 -2.66788600 H -2.00316900 1.06243100 -2.87502300 P -2.12442100 0.63216400 0.09234100 H -0.74354400 -1.95129400 -0.21846100 C -7.13369700 -0.95974800 -0.23244200 C -6.47760700 -0.96256900 0.99785600 C -6.44409500 -0.85446600 -1.43939100 C -5.05714200 -0.74789000 -1.41213200 C -5.09055300 -0.85761400 1.02170300 N -8.59948200 -1.07663000 -0.25783300 O -9.15181300 -1.07656100 -1.35725200 O -9.18219200 -1.16829300 0.82193500 H -4.48439600 -0.67101000 -2.32953600 H -6.99633500 -0.85882200 -2.37064400 H -7.05614400 -1.04988600 1.90883800 H -4.54394200 -0.85590600 1.95709100 O -3.00487200 -0.71797600 -0.17863600 C -4.39196200 -0.74773600 -0.18375600 H 2.08390300 5.02987900 -3.24996300 H 5.90828500 -0.63609000 0.55187200 H 5.17831500 0.64603900 1.13491700 C 8.86737600 -2.87967000 -1.28033600 C 7.96036000 -1.85861100 -0.59937600 O 7.00231800 -2.21230300 0.09364200 H 8.33967000 -3.30029800 -2.14215900 H 9.81530500 -2.45480200 -1.62092900 H 9.06308500 -3.69480800 -0.58108800 N 8.26181800 -0.55164300 -0.80396200 H 7.61973600 0.14694200 -0.43698000 H 8.98919500 -0.27076000 -1.44037200 X 1 F X 5 F X 9 F X 13 F X 69 F product 0 1 C -0.96445500 -4.52064600 -2.52614700 C -1.74986400 -3.32749600 -2.01239600 O -2.79438700 -2.93721400 -2.50860000 O -1.24857400 -2.67528900 -0.95280700 C -1.04035100 4.02096400 -2.32587500 C -0.58129700 2.59748100 -2.01406300 O -1.41490700 1.67156400 -1.86096300 N 0.73756200 2.38774800 -1.94922000 C -1.46997400 3.22731500 2.71468000 C -0.47446300 2.90753000 1.62247700 O -0.57691300 1.81912400 1.01979400 N 0.46118900 3.81824500 1.35609300 C -1.81050800 -2.17473100 4.27658800 C -1.17162700 -2.06175500 2.89782800 O -0.22997500 -2.95779900 2.70465900 O -1.50574900 -1.21805200 2.05827300 O -5.70198800 -1.04690400 0.69895500 O -3.45855300 -0.70999500 -0.80431600 Ca -1.25161900 -0.07193800 -0.16139800 O 0.87925400 -2.97734500 0.33788000 H 0.05580200 -4.21585800 -2.78020200 H -0.88979500 -5.28470700 -1.74546200 H -2.19960600 -3.18686900 4.41605000 H -1.04528700 -2.00980500 5.04048600 H -0.22027800 4.73950100 -2.27625400 H -1.82744500 4.30167500 -1.62190400 H 1.39309600 3.14344600 -1.68686900 H -1.31573200 4.20267000 3.18257300 H -1.41043500 2.45121400 3.48314800 H 1.23045200 3.72481900 0.63728400 H -4.25594300 -0.85966700 -0.24926500 H -3.41731600 -1.44383700 -1.45131500 H 0.19484900 -2.89815400 1.78307100 H -0.37705000 -3.01369500 -0.53148900 H -2.47941400 3.19084100 2.29418500 H -1.47363500 4.03736800 -3.33060100 H 0.47350900 4.66347900 1.90654100 H -2.60886400 -1.44114800 4.38414400 C 3.69872800 -2.40271700 1.49937700 O 2.85211000 -1.40574400 0.88178300 O 1.00086800 -0.58866100 -0.62344500 O 2.55433900 -2.49485300 -1.43668800 C 3.47623100 -1.70147100 -2.21932900 H 4.56564600 -1.86889400 1.88801700 H 3.71177600 -2.29665000 -3.10240800 H 4.02763800 -3.14301400 0.76449400 H 3.15411100 -2.89993000 2.30681700 H 4.39201300 -1.50250600 -1.65664800 H 3.01124300 -0.75917600 -2.52118500 P 1.75723000 -1.83081800 -0.20509300 H 1.03654800 1.45951900 -1.65836900 C 5.37957500 1.02208500 0.10558300 C 4.77138300 1.62309300 1.22182700 C 5.08928800 1.47878700 -1.19236200 C 4.15516900 2.47617800 -1.37515700 C 3.83462200 2.61680800 1.03953000 N 6.24000500 -0.10378200 0.28688400 O 6.65409100 -0.70770200 -0.72128900 O 6.52368400 -0.46260500 1.44513500 H 3.92056300 2.83674100 -2.37274600 H 5.60294000 1.02534000 -2.03211800 H 5.03488900 1.26952500 2.21149700 H 3.34298000 3.06819100 1.89615900 O 2.46281500 3.87649600 -0.45634500 C 3.43774900 3.04558200 -0.27052600 H -1.46477600 -4.93263300 -3.40128500 H -6.10244700 -0.16622400 0.93446700 H -5.67526900 -1.56711500 1.51045300 C -8.86738700 2.19802100 -0.40798600 C -7.93220200 1.06414200 -0.04518300 O -7.11193500 1.19146400 0.87585300 H -8.27735700 3.01732600 -0.82941300 H -9.63999600 1.91129600 -1.12537500 H -9.33884600 2.57009100 0.50435700 N -8.03511600 -0.07351600 -0.76930500 H -7.37757000 -0.82366000 -0.57862700 H -8.65968700 -0.14624000 -1.55525200 X 1 F X 5 F X 9 F X 13 F X 69 F Ca C N O H 0 6-31G(d,p) **** P 0 6-311+G(d) **** |
3樓2017-02-22 15:06:44
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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l101錯誤是輸入文件有問題，所以不能執(zhí)行計算！可能開頭輸入文件開頭就不對的！ 發(fā)自小木蟲Android客戶端 |
2樓2017-02-22 12:04:17
4樓2017-07-22 20:50:07
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