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[求助]
同样基础，不同多重度下，有的能优化，有的出现错误
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%chk=C:\G09W\material\Fe[4-3]-ss.chk -------------------- # opt ub3lyp/lanl2dz -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Fe[4-3]-ss ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 X Fe 1 1.633 Fe 1 1.155 2 90. Fe 1 1.155 2 90. 3 120. 0 Fe 1 1.155 2 90. 4 120. 0 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0002 estimate D2E/DX2 ! ! R2 R(1,3) 2.0002 estimate D2E/DX2 ! ! R3 R(1,4) 2.0002 estimate D2E/DX2 ! ! R4 R(2,3) 2.0005 estimate D2E/DX2 ! ! R5 R(2,4) 2.0005 estimate D2E/DX2 ! ! R6 R(3,4) 2.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.633000 2 26 0 1.155000 0.000000 0.000000 3 26 0 -0.577500 -1.000259 0.000000 4 26 0 -0.577500 1.000259 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 Fe 2.000178 0.000000 3 Fe 2.000178 2.000519 0.000000 4 Fe 2.000178 2.000519 2.000519 0.000000 Stoichiometry Fe4(3) Framework group C3V[C3(Fe),3SGV(Fe)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.224750 2 26 0 0.000000 1.155000 -0.408250 3 26 0 1.000259 -0.577500 -0.408250 4 26 0 -1.000259 -0.577500 -0.408250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2581853 2.2581853 2.2576094 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 36 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. 88 basis functions, 208 primitive gaussians, 96 cartesian basis functions 33 alpha electrons 31 beta electrons nuclear repulsion energy 406.3372771105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2406 LenC2= 529 LenP2D= 2328. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 88 RedAO= T NBF= 52 36 NBsUse= 88 1.00D-06 NBFU= 52 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.20D-02 ExpMax= 3.71D+01 ExpMxC= 3.71D+01 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) Virtual (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Initial guess 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. Keep R1 and R2 ints in memory in canonical form, NReq=22688713. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 6 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 6 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 11 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 4 Erem= -488.141421898477 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 5 Erem= -489.995162911933 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 3 Erem= -491.908275457268 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 3 Erem= -492.471498150511 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 4 Erem= -492.515215910727 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 5 Erem= -492.914980114054 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 3 Erem= -492.933282922041 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 2 Erem= -492.953864233824 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -493.021657863781 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 4 Erem= -493.080838227614 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 3 Erem= -493.123809247481 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -493.140189074321 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 1 Erem= -493.227393863968 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 2 Erem= -493.285405535207 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -493.285436259147 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 6 Erem= -493.294410474772 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 6 Erem= -493.298859563043 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -493.302486616345 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 5 Erem= -493.307105157873 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 8 Erem= -493.310980254285 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 15 Erem= -493.312085350144 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 15 Erem= -493.312403359210 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 13 Erem= -493.312590746598 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312100358639 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -493.312510126071 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -493.312504934791 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312439653857 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -493.312683343929 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312290948432 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312447799233 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -493.312739231094 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312282736724 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312740136582 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 17 Erem= -493.312755273275 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312151682665 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 16 Erem= -493.312756018017 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 12 Erem= -493.312759988638 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312376444056 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 14 Erem= -493.312768356451 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -493.312775767812 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312550443635 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 7 Erem= -493.312807610068 Crem= 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Matrix for removal 19 Erem= -493.312777002112 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB3LYP) = -493.313124859 A.U. after 129 cycles Convg = 0.3533D-03 -V/T = 2.7262 Annihilation of the first spin contaminant: S**2 before annihilation 4.7492, after 9.5360 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe at Fri Dec 14 15:29:02 2012. Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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- 【求助】请问有关ub3lyp优化 open shell 的基态结构（双自由基单重态基态问题）
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- 【求助】计算离解能需要考虑碎片优化和多重度么？谢谢
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- 【求助】同样的初始结构，为什么不同的自旋多重度优化出来的结构相差很大啊
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