| 查看: 1960 | 回复: 19 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
Win系统计算总是出现2070错误，如何解决？ 已有1人参与
|
||
|
高斯计算小白新手，在优化分子构型时总是出错，怎么办？提示错误#2070， The processing of the last link ended abnormally. All processing has been aborted. 求高手指导！ 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 |
回复此楼» 猜你喜欢
CSC访学博后项目获批，外方学校暂停合作该怎么办？
已经有51人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有165人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
分子动力学模拟合作需求
已经有2人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有0人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
16楼2019-08-18 23:28:25
2楼2019-08-18 21:56:01
3楼2019-08-18 22:07:10
4楼2019-08-18 22:16:14
20
