 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1934 | 回復(fù): 19 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | ||
[求助]
Win系統(tǒng)計算總是出現(xiàn)2070錯誤，如何解決？ 已有1人參與
|
||
|
高斯計算小白新手，在優(yōu)化分子構(gòu)型時總是出錯，怎么辦？提示錯誤#2070， The processing of the last link ended abnormally. All processing has been aborted. 求高手指導(dǎo)！ 最后N行如下： Item Value Threshold Converged? Maximum Force 0.007179 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.301787 0.001800 NO RMS Displacement 0.055828 0.001200 NO Predicted change in Energy=-2.310459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C48H76O14 Framework group C1[X(C48H76O14)] Deg. of freedom 408 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533258 4.924792 1.763532 2 6 0 -3.234281 3.451567 0.801167 3 6 0 -3.410373 4.032409 -0.649365 4 6 0 -2.070333 4.354753 -1.274161 5 6 0 0.810988 4.094738 1.525573 省略N行 136 1 0 3.362149 -4.200667 -3.307259 137 1 0 3.314780 -4.458599 -0.615304 138 1 0 -5.454680 -1.235277 -2.571482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0415584 0.0354221 0.0253106 Standard basis: 6-31G(d) (6D, 7F) There are 1082 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1082 basis functions, 2040 primitive gaussians, 1082 cartesian basis functions 238 alpha electrons 238 beta electrons nuclear repulsion energy 10889.1087901059 Hartrees. NAtoms= 138 NActive= 138 NUniq= 138 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1082 RedAO= T NBF= 1082 NBsUse= 1082 1.00D-06 NBFU= 1082 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2927.91988114 A.U. after 12 cycles Convg = 0.3327D-08 -V/T = 2.0093 |
回復(fù)此樓» 猜你喜歡
化學(xué)化工學(xué)院 招收化工、化學(xué)、材料等相關(guān)方向研究生（學(xué)碩、專碩都有調(diào)劑名額）
已經(jīng)有0人回復(fù)
-
一志愿湖南大學(xué)0703，356分，求調(diào)劑
已經(jīng)有1人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有246人回復(fù)
-
0703化學(xué)求調(diào)劑學(xué)校
已經(jīng)有2人回復(fù)
-
070300（化學(xué)）一志愿東師 總分320分求調(diào)劑
已經(jīng)有1人回復(fù)
-
一志愿南大理論與計算化學(xué)方向（070300）342分，求調(diào)劑
已經(jīng)有0人回復(fù)
-
澳大利亞皇家墨爾本理工大學(xué)（RMIT）理學(xué)院 院士團(tuán)隊2026招收CSC博士生
已經(jīng)有10人回復(fù)
-
348求調(diào)劑
已經(jīng)有4人回復(fù)
-
大連工業(yè)大學(xué)杰青/長江團(tuán)隊招收儲能電池方向博士
已經(jīng)有0人回復(fù)
-
267求調(diào)劑，一志愿廈大0856，有競賽有科研經(jīng)歷
已經(jīng)有1人回復(fù)
-
歡迎化學(xué)、化工、物理、材料、或計算機(jī)背景的考研咨詢
已經(jīng)有0人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
4樓2019-08-18 22:16:14
2樓2019-08-18 21:56:01
3樓2019-08-18 22:07:10
5樓2019-08-18 22:18:05
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 267化工調(diào)劑求助 +7 | 聰少OZ 2026-03-04 | 7/350 |
|
|---|---|---|---|---|
|
[考研] A區(qū)一本交叉課題組，低分調(diào)劑，招收機(jī)械電子信息通信等交叉方向 +37 | lisimayy 2026-03-04 | 50/2500 |
|
|
|
[考博] 26申博自薦 +7 | 烷基八氮- 2026-03-06 | 8/400 |
|
|
|
[教師之家] 售瀆SCI文章，我:8⊙ 55 1⊙ 54。備注【⊙=0】 +3 | vs9ky3szrj 2026-03-06 | 3/150 |
|
|
|
[考研] 一志愿中石油，化學(xué)工程，301求調(diào)劑 +4 | 豚饅枳枳 2026-03-04 | 4/200 |
|
|
|
[考研] 085701環(huán)境工程295求調(diào)劑，一志愿A區(qū)211 +7 | 等春來， 2026-03-06 | 8/400 |
|
|
|
[考研] 0805總分292，求調(diào)劑 +13 | 幻想之殤 2026-03-01 | 13/650 |
|
|
|
[考研] 271求調(diào)劑 +7 | 月色c 2026-03-05 | 8/400 |
|
|
|
[考研] 求材料調(diào)劑 +4 | berdmond 2026-03-05 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | 泡了個椒 2026-03-04 | 4/200 |
|
|
|
[考研] 293求調(diào)劑 +3 | 是樂渝哇 2026-03-04 | 3/150 |
|
|
|
[考研] 材料復(fù)試調(diào)劑 +7 | 學(xué)材料的點(diǎn) 2026-03-01 | 8/400 |
|
|
|
[考研] 312求調(diào)劑 +8 | 醋精華了一下發(fā)?/a> 2026-03-03 | 10/500 |
|
|
|
[考研] 085601 材料305分求助 +4 | 泡泡郵件 2026-03-03 | 6/300 |
|
|
|
[考研] 293求調(diào)劑 +4 | 是樂渝哇 2026-03-03 | 4/200 |
|
|
|
[考研] 環(huán)境工程學(xué)碩288求助調(diào)劑 +7 | 多吃億口芝士 2026-03-02 | 7/350 |
|
|
|
[考研] 江蘇省農(nóng)科院招調(diào)劑1名 +5 | Qwertyuop 2026-03-01 | 5/250 |
|
|
|
[考研] 271求調(diào)劑 +4 | Ricardo1113 2026-03-02 | 4/200 |
|
|
|
[考研] 一志愿東北大學(xué)材料專碩328，求調(diào)劑 +3 | shs1083 2026-03-02 | 3/150 |
|
|
|
[考研] 328求調(diào)劑 +3 | aaadim 2026-03-01 | 5/250 |
|