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jingliw000新蟲 (初入文壇)
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[求助]
高斯計(jì)算停止運(yùn)行 已有1人參與
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每次到最后這一步就停止計(jì)算了，停一段時(shí)間又自動刪掉最后一步，刪掉之后過一段時(shí)間又出現(xiàn)最后一步，這樣重復(fù)，也不繼續(xù)計(jì)算了。不知道出什么問題了，結(jié)構(gòu)是在Pubchem上面下載，導(dǎo)入GV計(jì)算的。Stoichiometry C29H24O12 Framework group C1[X(C29H24O12)] Deg. of freedom 189 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 8 0 -3.758647 -0.453302 0.255990 2 8 0 3.653875 0.203523 -0.485403 3 8 0 -3.279822 -0.101431 -2.483130 4 8 0 3.052404 0.240850 2.276897 5 8 0 -2.089806 5.538364 0.342233 6 8 0 -4.413861 4.366869 0.133456 7 8 0 0.330103 5.551683 -0.089207 8 8 0 -3.217061 -4.851476 -1.523212 9 8 0 5.237157 -3.871414 1.450044 10 8 0 2.652089 4.735182 0.181669 11 8 0 -6.582515 -3.883708 1.810111 12 8 0 8.001135 -1.403857 -1.556258 13 6 0 -2.429876 -0.121345 -0.198825 14 6 0 -2.281882 -0.658198 -1.644949 15 6 0 2.341556 -0.030813 0.022771 16 6 0 -2.249561 1.380170 -0.070187 17 6 0 2.396713 -0.677814 1.421654 18 6 0 -2.342900 -2.191061 -1.599898 19 6 0 -0.917423 1.986121 -0.011873 20 6 0 1.556727 1.281726 0.005779 21 6 0 3.131658 -2.017582 1.317317 22 6 0 -3.439265 -2.666870 -0.676795 23 6 0 0.160572 1.100971 -0.058692 24 6 0 4.405101 -1.869119 0.526937 25 6 0 -4.094726 -1.787537 0.196222 26 6 0 -0.820113 3.455910 0.068988 27 6 0 4.601452 -0.767017 -0.311512 28 6 0 -3.380932 2.145788 -0.048042 29 6 0 2.262202 2.451736 0.100873 30 6 0 -2.080711 4.171938 0.152886 31 6 0 -3.292509 3.545249 0.088774 32 6 0 0.371779 4.225698 0.011275 33 6 0 -3.871180 -4.001746 -0.673893 34 6 0 5.452975 -2.798792 0.623249 35 6 0 -5.146427 -2.189136 1.022999 36 6 0 1.826966 3.823009 0.087817 37 6 0 5.794911 -0.577490 -1.020063 38 6 0 -4.915649 -4.437445 0.144290 39 6 0 -5.553797 -3.519490 0.988173 40 6 0 6.647532 -2.643190 -0.075211 41 6 0 6.811259 -1.519315 -0.893795 42 1 0 -1.728918 -0.651540 0.457349 43 1 0 -1.327742 -0.334198 -2.068042 44 1 0 1.839136 -0.746329 -0.646646 45 1 0 1.361783 -0.851441 1.756762 46 1 0 -1.371360 -2.591734 -1.277432 47 1 0 -2.505369 -2.567091 -2.615665 48 1 0 2.463620 -2.760609 0.857820 49 1 0 3.346892 -2.405107 2.321781 50 1 0 -0.111365 0.059531 -0.163262 51 1 0 -4.354645 1.674612 -0.102945 52 1 0 3.340689 2.375323 0.175475 53 1 0 -4.135995 -0.262760 -2.060985 54 1 0 -5.626862 -1.481116 1.686852 55 1 0 3.322742 -0.230290 3.075531 56 1 0 5.897786 0.297542 -1.653898 57 1 0 -5.229612 -5.478894 0.125217 58 1 0 7.452984 -3.366772 0.001810 59 1 0 -3.019204 5.828304 0.293695 60 1 0 -5.024899 4.037622 0.806098 61 1 0 -0.591835 5.879685 -0.081899 62 1 0 -3.610458 -5.731383 -1.457296 63 1 0 6.034783 -4.416683 1.461295 64 1 0 -6.760717 -4.826622 1.697369 65 1 0 7.991453 -0.586470 -2.072116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898430 0.0536664 0.0364174 Standard basis: 6-31G(d,p) (6D, 7F) There are 735 symmetry adapted cartesian basis functions of A symmetry. There are 735 symmetry adapted basis functions of A symmetry. 735 basis functions, 1316 primitive gaussians, 735 cartesian basis functions 147 alpha electrons 147 beta electrons nuclear repulsion energy 4680.1144633202 Hartrees. NAtoms= 65 NActive= 65 NUniq= 65 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 735 RedAO= T EigKep= 2.42D-04 NBF= 735 NBsUse= 735 1.00D-06 EigRej= -1.00D+00 NBFU= 735 Initial guess from the checkpoint file: "D:\GAUSS\chk\TF1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000695 -0.001707 0.000069 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) = -2022.16884164 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0089 發(fā)自小木蟲IOS客戶端 |
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