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各位大佬，我用CCSD（T）,def2-tzvpp算NdOF的单点能的时候报错，请教这是哪个环节出了问题？谢谢，分子结构是事先经过SDD，DFT，B3LYP优化过的.
输入文件：
%chk=D:\gs\NdOFtz\NdOFtz.chk
# ccsd(t)/gen geom=connectivity
NdOFtz_E
0 2
Nd 0.00000000 0.23227861 0.00000000
F -1.53128785 -1.22177209 0.00000000
O 1.72269883 -0.36759601 0.00000000
1 2 1.0 3 1.0
2
3
@C:\ma-tzvpp.txt
输出文件报错：
Entering Link 1 = C:\G09W\l1.exe PID= 26496.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
03-Apr-2023
******************************************
%chk=D:\gs\NdOFtz\NdOFtz.chk
-------------------------------
# ccsd(t)/gen geom=connectivity
-------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
--------
NdOFtz_E
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Nd 0. 0.23228 0.
F -1.53129 -1.22177 0.
O 1.7227 -0.3676 0.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 60 0 0.000000 0.232279 0.000000
2 9 0 -1.531288 -1.221772 0.000000
3 8 0 1.722699 -0.367596 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Nd 0.000000
2 F 2.111660 0.000000
3 O 1.824155 3.364230 0.000000
Stoichiometry FNdO(2)
Framework group CS[SG(FNdO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 60 0 0.000000 0.232279 0.000000
2 9 0 -1.531288 -1.221772 0.000000
3 8 0 1.722699 -0.367596 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 18.0639004 4.9489689 3.8846821
General basis read from cards: (5D, 7F)
There are 145 symmetry adapted cartesian basis functions of A' symmetry.
There are 70 symmetry adapted cartesian basis functions of A" symmetry.
There are 116 symmetry adapted basis functions of A' symmetry.
There are 60 symmetry adapted basis functions of A" symmetry.
176 basis functions, 355 primitive gaussians, 215 cartesian basis functions
39 alpha electrons 38 beta electrons
nuclear repulsion energy 285.8934001596 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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= 176 RedAO= T EigKep= 1.49D-03 NBF= 116 60
NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 116 60
ExpMin= 7.23D-03 ExpMax= 6.79D+04 ExpMxC= 9.40D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 60.
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 orbital symmetries:
Alpha Orbitals:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A') (A') (A') (A") (A') (A") (A')
Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A") (A') (A') (A') (A') (A') (A")
(A') (A') (A") (A") (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
(A') (A") (A') (A") (A") (A') (A') (A') (A') (A")
(A') (A') (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A') (A') (A') (A') (A") (A') (A") (A') (A')
(A") (A') (A") (A') (A") (A") (A') (A') (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A') (A") (A') (A") (A") (A') (A") (A') (A')
(A') (A") (A') (A") (A") (A') (A') (A') (A") (A')
(A") (A') (A') (A') (A') (A') (A')
Beta Orbitals:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A') (A') (A') (A") (A') (A")
Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A") (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A") (A') (A") (A') (A") (A") (A') (A') (A') (A')
(A") (A') (A') (A') (A") (A") (A') (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A") (A') (A') (A')
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A') (A") (A') (A") (A") (A') (A") (A')
(A') (A') (A") (A') (A") (A") (A') (A') (A') (A")
(A') (A") (A') (A') (A') (A') (A') (A')
The electronic state of the initial guess is 2-A'.
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 128 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 100 forward-backward iterations
EnCoef did 4 forward-backward iterations
EnCoef did 1 forward-backward iterations
EnCoef did 3 forward-backward iterations
EnCoef did 4 forward-backward iterations
EnCoef did 3 forward-backward iterations
EnCoef did 2 forward-backward iterations
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
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
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
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
Restarting incremental Fock formation.
Restarting incremental Fock formation.
SCF Done: E(UHF) = -6639.80545755 A.U. after 68 cycles
NFock= 68 Conv=0.95D-08 -V/T= 3.0398
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7569, after 0.7500
ExpMin= 7.23D-03 ExpMax= 6.79D+04 ExpMxC= 9.40D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 60.
Largest valence mixing into a core orbital is 6.32D-01
Largest core mixing into a valence orbital is 3.36D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in C:\G09W\l801.exe at Mon Apr 03 15:20:39 2023.
Job cpu time: 0 days 0 hours 15 minutes 52.0 seconds.
File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1
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