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[求助]
Win系統(tǒng)計(jì)算總是出現(xiàn)2070錯(cuò)誤，如何解決？ 已有1人參與
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高斯計(jì)算小白新手，在優(yōu)化分子構(gòu)型時(shí)總是出錯(cuò)，怎么辦？提示錯(cuò)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 |
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» 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
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但你一開(kāi)始同時(shí)使用opt 和 freq,相當(dāng)于讓一個(gè)人吃飯又喝水，這是不行的。 發(fā)自小木蟲(chóng)Android客戶(hù)端 |
9樓2019-08-18 22:25:59
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所以先優(yōu)化結(jié)構(gòu)，去除你文件中的freq字樣，優(yōu)化完成后，再用.out輸出的文件進(jìn)行虛頻計(jì)算。 發(fā)自小木蟲(chóng)Android客戶(hù)端 |
10樓2019-08-18 22:27:14
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