| 查看: 1817 | 回复: 6 | ||
[求助]
同样基础，不同多重度下，有的能优化，有的出现错误
|
|
%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 |
回复此楼» 猜你喜欢
河北农大生物与医药专业招收调剂，名额充足
已经有0人回复
-
齐鲁工业大学 国家重点实验室-新能源、锂离子电池、材料、化学方向
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有69人回复
-
杰青/长江团队招收调剂
已经有0人回复
-
中南林业科技大学罗勇锋教授团队2026年招收材料类调剂研究生（第二批）
已经有3人回复
-
电子科技大学材料学院王翀教授拟招收工程博士一名（化学、材料方向）
已经有2人回复
-
湖南农业大学能源材料创新团队招收2026化学专业研究生（学硕）调剂
已经有8人回复
-
奥尔堡Xinxin Xiao课题组招收一名岗位制博士（酶基生物电化学）
已经有0人回复
-
招调剂
已经有0人回复
-
26年电池方向博士申请
已经有0人回复
-
运动康复求调剂
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 使用AdNDP方法以及ELF/LOL、多中心键级研究多中心键
已经有14人回复
- 请教各位计算牛人有关HOMO/LUMO能极差的问题，万急！
已经有29人回复
- 选择“use formal spin as inital”计算后，优化完的结果怎么看它的自旋多重度
已经有8人回复
- G09 TDDFT优化第一激发三重态的几何 多重度如何写
已经有11人回复
- 用高斯09计算的tddft方法优化激发态出现问题如何解决？
已经有15人回复
- 【求助】gold(III),优化的时候给电荷和自旋多重度应该是多少？
已经有7人回复
- 【求助】高斯优化某阴离子自旋多重度为2时，分子轨道含义及其怎么命名呢？
已经有8人回复
- 【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）
已经有7人回复
- 【讨论】话题：Ir(111)配合物用高斯优化时的自旋多重度
已经有3人回复
- 【求助】优化激发态多重度的设置
已经有5人回复
- 【求助】计算离解能需要考虑碎片优化和多重度么？谢谢
已经有10人回复
- 【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
已经有21人回复
wangsihang
木虫 (正式写手)
- 应助: 74 (初中生)
- 金币: 2281.4
- 红花: 5
- 帖子: 649
- 在线: 185.3小时
- 虫号: 1261538
- 注册: 2011-04-11
- 专业: 催化化学
2楼2012-12-15 11:54:36
3楼2012-12-15 13:56:55
4楼2012-12-15 16:48:16
huilaoshu999
金虫 (著名写手)
- 应助: 18 (小学生)
- 金币: 941.9
- 散金: 5
- 红花: 2
- 帖子: 1734
- 在线: 304.8小时
- 虫号: 228200
- 注册: 2006-03-24
- 专业: 有机分子功能材料化学
5楼2012-12-16 11:26:55
6楼2012-12-18 00:40:37
7楼2012-12-18 00:40:54
