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采用CCSDT,ECP28MDF/CC-PVDZ-PP优化AlHf,先采用HF优化出个键长2.763.代入CCSDT.结果像进入死循环了,不知有可以修改什么优化出结果.输出文件在附件 -=-=-=-=- 以下内容由 SU571 在 2008年10月10日 03:21pm 时添加 -=-=-=-=- No special actions if energy rises. SCF Done: E(UHF) = -289.291086699 A.U. after 1 cycles Convg = 0.3275D-09 -V/T = 2.1196 S**2 = 6.6142 Annihilation of the first spin contaminant: S**2 before annihilation 6.6142, after 6.0074 ExpMin= 1.00D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 72. Range of M.O.s used for correlation: 6 101 NBasis= 101 NAE= 15 NBE= 11 NFC= 5 NFV= 0 NROrb= 96 NOA= 10 NOB= 6 NVA= 86 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12370637D+02 **** Warning!!: The largest beta MO coefficient is 0.14211823D+02 Estimate disk for full transformation 81564199 words. Semi-Direct transformation. ModeAB= 2 MOrb= 96 LenV= 41523266 LASXX= 2739287 LTotXX= 2739287 LenRXX= 2739287 LTotAB= 5544370 MaxLAS= 34365936 LenRXY= 34365936 NonZer= 35888448 LenScr= 54841856 LnRSAI= 0 LnScr1= 0 LExtra= 2085339 Total= 94032418 MaxDsk= 1179648000 SrtSym= F ITran= 5 JobTyp=1 Pass 1: I= 1 to 96. (rs|ai) integrals will be sorted in core. ModeAB= 2 MOrb= 96 LenV= 41523266 LASXX= 2680967 LTotXX= 2680967 LenRXX= 34365936 LTotAB= 0 MaxLAS= 34365936 LenRXY= 0 NonZer= 35888448 LenScr= 54841856 LnRSAI= 0 LnScr1= 0 LExtra= 39190562 Total= 128398354 MaxDsk= 1179648000 SrtSym= F ITran= 5 JobTyp=2 Pass 1: I= 1 to 96. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4441550950D-01 E2= -0.6828067740D-01 alpha-beta T2 = 0.9106606148D-01 E2= -0.1739452853D+00 beta-beta T2 = 0.6389665368D-02 E2= -0.2008157887D-01 ANorm= 0.1068583753D+01 E2= -0.2623075416D+00 EUMP2= -0.28955339424064D+03 (S**2,0)= 0.66142D+01 (S**2,1)= 0.65745D+01 E(PUHF)= -0.28929470796D+03 E(PMP2)= -0.28955689955D+03 Iterations= 200 Convergence= 0.100D-06 Iteration Nr. 1 ********************** E(PMP3)= -0.28957367353D+03 MP4(R+Q)= 0.73078321D-02 E3= -0.17142107D-01 EUMP3= -0.28957053635D+03 E4(DQ)= -0.22060347D-03 UMP4(DQ)= -0.28957075695D+03 E4(SDQ)= -0.61251510D-02 UMP4(SDQ)= -0.28957666150D+03 DE(Corr)= -0.27219413 E(CORR)= -289.56328083 NORM(A)= 0.10875335D+01 Iteration Nr. 2 ********************** DE(Corr)= -0.28266022 E(CORR)= -289.57374692 Delta=-1.05D-02 NORM(A)= 0.11122964D+01 Iteration Nr. 3 ********************** DE(Corr)= -0.28657315 E(CORR)= -289.57765985 Delta=-3.91D-03 NORM(A)= 0.11414743D+01 Iteration Nr. 4 ********************** DE(Corr)= -0.29095129 E(CORR)= -289.58203799 Delta=-4.38D-03 NORM(A)= 0.11643941D+01 Iteration Nr. 5 ********************** DE(Corr)= -0.29274490 E(CORR)= -289.58383160 Delta=-1.79D-03 NORM(A)= 0.11750569D+01 Iteration Nr. 6 ********************** DE(Corr)= -0.29336700 E(CORR)= -289.58445370 Delta=-6.22D-04 NORM(A)= 0.11783861D+01 Iteration Nr. 7 ********************** DE(Corr)= -0.29352882 E(CORR)= -289.58461552 Delta=-1.62D-04 NORM(A)= 0.11800747D+01 Iteration Nr. 8 ********************** DE(Corr)= -0.29359511 E(CORR)= -289.58468181 Delta=-6.63D-05 NORM(A)= 0.11801275D+01 Iteration Nr. 9 ********************** DE(Corr)= -0.29361588 E(CORR)= -289.58470258 Delta=-2.08D-05 NORM(A)= 0.11802231D+01 Iteration Nr. 10 ********************** DE(Corr)= -0.29360984 E(CORR)= -289.58469654 Delta= 6.03D-06 NORM(A)= 0.11802462D+01 Iteration Nr. 11 ********************** DE(Corr)= -0.29362187 E(CORR)= -289.58470857 Delta=-1.20D-05 NORM(A)= 0.11803243D+01 Iteration Nr. 12 ********************** DE(Corr)= -0.29362449 E(CORR)= -289.58471119 Delta=-2.62D-06 NORM(A)= 0.11804073D+01 Iteration Nr. 13 ********************** DE(Corr)= -0.29363209 E(CORR)= -289.58471879 Delta=-7.60D-06 NORM(A)= 0.11804890D+01 Iteration Nr. 14 ********************** DE(Corr)= -0.29363716 E(CORR)= -289.58472386 Delta=-5.07D-06 NORM(A)= 0.11805624D+01 Iteration Nr. 15 ********************** DE(Corr)= -0.29364085 E(CORR)= -289.58472754 Delta=-3.69D-06 NORM(A)= 0.11806019D+01 Iteration Nr. 16 ********************** DE(Corr)= -0.29364364 E(CORR)= -289.58473034 Delta=-2.80D-06 NORM(A)= 0.11806296D+01 Iteration Nr. 17 ********************** DE(Corr)= -0.29364436 E(CORR)= -289.58473106 Delta=-7.24D-07 NORM(A)= 0.11806421D+01 Iteration Nr. 18 ********************** DE(Corr)= -0.29364531 E(CORR)= -289.58473201 Delta=-9.47D-07 NORM(A)= 0.11806485D+01 Iteration Nr. 19 ********************** DE(Corr)= -0.29364546 E(CORR)= -289.58473215 Delta=-1.43D-07 NORM(A)= 0.11806514D+01 Iteration Nr. 20 ********************** DE(Corr)= -0.29364564 E(CORR)= -289.58473234 Delta=-1.84D-07 NORM(A)= 0.11806531D+01 Iteration Nr. 21 ********************** DE(Corr)= -0.29364575 E(CORR)= -289.58473245 Delta=-1.11D-07 NORM(A)= 0.11806540D+01 Iteration Nr. 22 ********************** DE(Corr)= -0.29364576 E(CORR)= -289.58473246 Delta=-8.51D-09 NORM(A)= 0.11806546D+01 Iteration Nr. 23 ********************** DE(Corr)= -0.29364585 E(CORR)= -289.58473255 Delta=-9.09D-08 NORM(A)= 0.11806551D+01 Iteration Nr. 24 ********************** DE(Corr)= -0.29364585 E(CORR)= -289.58473255 Delta= 2.12D-09 NORM(A)= 0.11806555D+01 Iteration Nr. 25 ********************** DE(Corr)= -0.29364589 E(CORR)= -289.58473259 Delta=-4.10D-08 NORM(A)= 0.11806558D+01 Dominant configurations: *********************** Spin Case I J A B value BB 11 18 0.160807D+00 BB 11 27 0.108382D+00 Largest amplitude= 1.61D-01 Time for triples= 85.00 seconds. T4(CCSD)= -0.19801480D-01 T5(CCSD)= 0.16312279D-02 CCSD(T)= -0.28960290284D+03 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 5.99450 5.99882 -289.294708 -289.556900 -289.573674 s+1,s+2 6.00001 5.99999 -289.294431 -289.556635 -289.573437 s+1 to s+3 6.00000 6.00000 -289.294432 -289.556635 -289.573438 s+1 to s+4 6.00000 6.00000 -289.294432 -289.556635 -289.573438 s+1 to s+5 6.00000 6.00000 -289.294432 s+1 to s+6 6.00000 6.00000 -289.294432 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH SEARCHING FOR MINIMUM ALONG THE LINE ITERATION 2 STEP 31 ENERGY STILL TOO HIGH. HALVING THE STEPSIZE ALPHA = 0.000000 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Al 2 2 Hf 1 2.604247( 1) ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 72 0 0.000000 0.000000 2.604247 --------------------------------------------------------------------- Stoichiometry AlHf(1-,5) Framework group C*V[C*(AlHf)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.205950 2 72 0 0.000000 0.000000 0.398297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.1758648 3.1758648 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 43 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 101 basis functions, 166 primitive gaussians, 121 cartesian basis functions 15 alpha electrons 11 beta electrons nuclear repulsion energy 31.6988556160 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1311 LenC2= 523 LenP2D= 1231. LDataN: DoStor=F MaxTD1= 9 Len= 602 LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 101 RedAO= T NBF= 43 10 24 24 NBsUse= 101 1.00D-06 NBFU= 43 10 24 24 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (?A) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (?A) (PI) (PI) (?A) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (SG) (?B) (?B) (SG) (PI) (PI) (SG) (?A) (SG) (?A) (PI) (PI) (SG) (?A) (?A) (SG) (?B) (?B) (?B) (?B) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (?C) (?C) (DLTA) (DLTA) (PHI) (PHI) (SG) (?D) (?D) (PI) (PI) (?C) (?E) (?E) (?E) (?E) (?D) (?D) (SG) (?E) (?E) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (?A) (?A) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (?A) (SG) (?A) (?A) (SG) (?B) (?B) (?B) (?B) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (?C) (?C) (?D) (?D) (?C) (PI) (PI) (DLTA) (DLTA) (?C) (?D) (?D) (?D) (?D) (DLTA) (DLTA) (SG) (?D) (?D) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 6.6142 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.00D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 72. 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. SCF Done: E(UHF) = -289.291086699 A.U. after 1 cycles Convg = 0.2586D-09 -V/T = 2.1196 S**2 = 6.6142 |
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3楼2008-10-13 10:29:20
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2楼2008-10-11 08:18:45
