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| 【懸賞金幣】回答本帖問題，作者DMSO-d6將贈送您 20 個金幣 | ||
DMSO-d6新蟲 (正式寫手)
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[求助]
Gauss結(jié)構(gòu)優(yōu)化
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結(jié)構(gòu)優(yōu)化，一算到這就停了，類似結(jié)構(gòu)都是這種情況，不知道為什么，請高手指點(diǎn)： 下面是輸出文件的后面一段： There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 540 symmetry adapted basis functions of A symmetry. 540 basis functions, 1088 primitive gaussians, 577 cartesian basis functions 134 alpha electrons 133 beta electrons nuclear repulsion energy 4316.0447581744 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 105798 LenC2= 11997 LenP2D= 42243. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 540 RedAO= T EigKep= 3.46D-04 NBF= 540 NBsUse= 540 1.00D-06 EigRej= -1.00D+00 NBFU= 540 ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= 0 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. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 13 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 輸入文件是： %nprocshared=8 %mem=3GB %chk=2_STO.chk #p opt freq b3lyp/genecp guess=read Title Card Required -1 2 Fe -0.03990700 -0.26285800 -0.14729100 N -1.50463300 0.94259900 -0.14982000 N 1.44738600 0.91544600 -0.13722900 N 1.22174300 -1.63068900 -0.24980100 N -1.32569500 -1.60672300 -0.21416800 C -3.80065300 -1.96248100 -0.09481500 H -3.68936400 -3.03353100 -0.15631700 C -5.05341200 -1.35825300 0.01936900 C -5.16055400 0.03683300 0.10430500 H -6.13582500 0.49855700 0.20291700 C -4.02504200 0.85041500 0.07087900 H -4.10485300 1.92106800 0.15087300 C -2.75148600 0.26921500 -0.05561700 C -2.64863800 -1.15985400 -0.12679000 C -0.83912700 -2.89958500 -0.28053900 C 0.71372500 -2.91134300 -0.30692000 O -1.51228300 -3.96307100 -0.30460700 O 1.36537900 -3.97858600 -0.36497500 C 3.69635000 -2.02690100 -0.25095400 H 3.56426900 -3.09437200 -0.33380400 C 2.55850200 -1.20686000 -0.21272800 C 2.69018600 0.21688100 -0.10747600 C 3.97675500 0.77578900 -0.03131500 H 4.07924300 1.84298700 0.07061800 C 5.10116200 -0.05648800 -0.07247100 H 6.08762000 0.38770600 -0.01233200 C 4.96524400 -1.44558400 -0.18095200 C -1.36010400 2.30441700 -0.07626700 C 1.32006100 2.28099600 -0.02536300 C -0.00422100 2.91764600 -0.55704700 C 0.00276400 4.41741300 -0.20608300 H -0.87889300 4.89710900 -0.62576400 H 0.90586100 4.88260600 -0.59689700 H -0.01405000 4.56874300 0.87227000 C 0.02277800 2.76747000 -2.11237200 H -0.85342700 3.25617300 -2.54382100 H 0.02090700 1.72011500 -2.40976400 H 0.91942500 3.24456100 -2.51450500 O -2.27103800 3.07855000 0.25945800 O 2.23585400 3.03903300 0.38946100 O 0.61215900 0.71808300 2.81390600 H 1.55425500 0.48908200 3.01670800 O 0.20955200 -0.36417900 2.01157400 H -0.73255300 -0.13520100 1.90880400 N 6.15820666 -2.30365250 -0.21914296 O 6.63729167 -2.56710937 -1.28661046 O 6.60477479 -2.70599395 0.81869471 N -6.26154682 -2.19484317 0.05714658 O -6.66677465 -2.56358778 1.12402832 O -6.79374489 -2.47523085 -0.98042594 C H O N 0 6-31g* **** Fe 0 lanl2dz **** Fe 0 lanl2dz 我用Linux計(jì)算的 |
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