Gaussian Common Errors and Solutions
|
Link |
Error Message |
|
L1 |
ntrex1 |
|
L101 |
End of file in Zsymb |
|
L103 |
Error imposing constraints |
|
L108 |
Variable has invalid number of
steps |
|
L114 |
Error in INITNF |
|
L123 |
Delta-x Convergence NOT Met |
|
L202 |
Problem with the distance
matrix |
|
L301 |
End of file reading basis
center |
|
L401 |
Unable to project read-in
occupied orbitals |
|
L402 |
MM microiterations failed |
|
L502 |
Convergence failure –run
terminated |
|
L508 |
Convergence failure |
|
L602 |
GetVDW: no radius for atom |
|
L716 |
Error on Z-matrix card |
|
L801 |
Excessive mixing of frozen
core and valence orbitals |
|
L906 |
KLT.ge.NIJTC in GetRSB |
|
L913 |
MAX. CYCLES |
|
L914 |
CISAX needs XXXXX more words
of memory |
|
L1002 |
Inaccurate quadrature in
CalDSu |
|
L9999 |
Wrong number of Negative
eigenvalues |
|
Other |
Erroneous write |
ntrex1
Description
%chk=C:\Gaussian\jobs\TS.chk
ntrex1
Explanation
Gaussian can not access the
specified path.
Fixing
Check your input file and change
the path correctly.
Illegal
ITpye or MSType generated by parse
Description
----------
#p sp freq
----------
Illegal ITpye or MSType generated by parse.
Error termination via Lnk1e in l1.exe
Explanation
This is an input error. The routine section has illegal specifications. In this example, sp can not be used with freq at the same time.
Fixing
Check your input file, and use correct keywords and routine line specifications.
QPErr
Description
------------------
#p m06-2x/6-31g(d)
------------------
QPErr --- A syntax error was detected in the
input file.
#p M06-2X/6-31G(d)
'
Last state= "GCL"
TCursr=
3656 LCursr= 7
Error termination via Lnk1e in l1.exe
Explanation
This is an input error. Keyword
or syntax error(s) occurred in the input file, the error is marked with ‘.
Fixing
Check your input file, and use the correct keyword and syntax.
End
of file in ZSymb
Description
C -1.21995
2.13345 0.
End of file in ZSymb.
Error termination via Lnk1e in l101.exe
Explanation
This is an input error. Gaussian can
not find the Z-matrix. There are two common causes:
- You may have omitted the blank line at
the end of the geometry specification.
- You may have intended to get the Z-matrix
and parameters from the checkpoint file, but forgot to type geom=check.
Fixing
Add a blank line at the end of the file or add geom=check.
Found
a string as input
Description
Wanted an integer as input.
Found a string as input.
H 0. 0. 0.
?
Error termination via Lnk1e in l101.exe
or
Symbolic Z-matrix:
End of
file in GetChg.
Error
termination via Lnk1e in l101.exe.
Explanation
This is an input error. Gaussian can
not interpret charge/multiplicity line: ask for an integer but the string was
given. There are two common causes:
- You may forget to write the
charge/multiplicity line.
- Is the title line is forgotten when
using geom=modify, then Gaussian interprets
the charge/multiplicity line as the title and then tries to interpret the
variable list as the charge/multiplicity line.
Fixing
Check your input file and add the
charge/multiplicity line or title.
There
are no atoms in this input structure
Description
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =
0 Multiplicity = 1
Input Error Input Error Input Error Input
Error Input Error Input Error
There are no atoms in this input structure!
Please fix the molecule specification section
of your input and try again.
Input Error Input Error Input Error Input
Error Input Error Input Error
Error termination via Lnk1e in l101.exe
Explanation
This is an input error. Gaussian can
not find the molecule specification section. There are two common causes:
- Something happened when making an input file
that no molecule specification section is included.
- You may have intended to get the Z-matrix
and parameters from the checkpoint file but forgot to type geom=check.
Fixing
Check your input file, add a molecule specification section, or add geom=check.
Symbol
not found in Z-matrix
Description
The symbol "H3NNN" is not found in Z-matrix.
Error
termination via Lnk1e in l101.exe.
Explanation
This is an input error. You have
typed a variable name (in the above example, H3NNN) that is not in the Z-matrix.
Fixing
Either type the correct symbol or add it to the Z-matrix, as appropriate.
Variable
index is out of range (Case 1)
Description
The variable index 3000 on card 15 is out of range, NVar= 42.
Termination in UpdVr1.
Error
termination via Lnk1e in l101.exe.
Explanation
This is an input error. You
forgot to add a variable in your Z-matrix to your list. In the above example,
it is a variable that defines atom #15.
Fixing
Add the variable.
Variable
index is out of range (Case 2)
Description
Unknown
center X
Error
termination via Lnk1e in l101.exe.
Explanation
This is an input error. You are
trying to define an atom in a Z-matrix using another non-existent atom (in the
above example, X)
Fixing
Fix the atom name.
Attempt
to redefine an unrecognized symbol
Description
O2WXC
90.
Attempt
to redefine unrecognized symbol "O2WXC".
Error
termination via Lnk1e in l101.exe.
Explanation
This is an input error. You are
attempting a geom=modify, but the value of a variable you
are attempting to replace is not in the checkpoint file.
Fixing
Either specify the correct
checkpoint file or the correct variable.
Error
imposing constraints
Description
Iteration 96 RMS(Cart)= 0.00000206 RMS(Int)= 0.00542712
Iteration 97 RMS(Cart)= 0.00000193 RMS(Int)= 0.00542766
Iteration 98 RMS(Cart)= 0.00000180 RMS(Int)= 0.00542817
Iteration 99 RMS(Cart)= 0.00000169 RMS(Int)= 0.00542865
Iteration100 RMS(Cart)= 0.00000158 RMS(Int)= 0.00542909
New curvilinear step not converged.
Error imposing constraints
Error termination via Lnk1e in l103.exe
Explanation
Performing calculations that
require restricted optimization (e.g., F and S with opt=modredundant, QST2, etc.), the Optimizer does not know how to take the structural initial guesses under the
current constraints.
Fixing
- If QST2 is used, try TS(Berny) or QST3.
- If doing opt=modredundant calculations, use a smaller step
size or modify the initial geometry.
- If doing fopt calculation, make a bit of change on geometry and re-submit to calculation.
FormBX
had a problem
If you got error message like
following:
Bend failed for angle 1 -
11 - 3
Tors
failed for dihedral 9 - 1 -
11 - 3
Tors
failed for dihedral 10 - 1 -
11 - 3
Tors
failed for dihedral 12 - 1 -
11 - 3
Tors
failed for dihedral 14 - 3 -
11 - 1
Tors
failed for dihedral 17 - 3 -
11 - 1
FormBX had a problem.
Error termination via Lnk1e in l103.exe
or
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Linear angle in Bend.
Error termination via Lnk1e in l103.exe
or
NTrRot=
-1 NTRed= 798 NAtoms= 66 NSkip=
606 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in l103.exe
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Linear angle in Tors.
Error termination via Lnk1e in l103.exe
or
NTrRot=
-1 NTRed= 798 NAtoms= 66 NSkip=
606 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in l103.exe
Explanation
The internal coordinates have
inherent limitations, and this problem may occur when several atoms line up
exactly during the optimization process.
Fixing
- Using opt=cartesian: This method solves the problem
completely in principle, but opt=cartesian increases
the number of steps needed to optimize to the corresponding minima in most
cases. If the system is not very time-consuming, this keyword can be used
directly until the optimization converged. If the system is
time-consuming, you can use opt=cartesian, save the optimized structure after 2 or 3 optimization steps, and redo the
optimization with the default opt method. Please note that this method is
not suitable when using the opt=modredundant keyword.
- Sometimes re-opt the final structure
directly can solve this problem. Gaussian automatically adds some linear bend for atoms close to the line, but it doesn’t
always work.
Maximum
of*** iterations exceeded in RedStp
Desciption
...
Eigenvalues --- NaN NaN
NaN NaN NaN
...
Maximum of*** iterations exceeded in RedStp.
Error termination via Lnk1e in l103.exe
Explanation
This error is seems to be a bug
of Gaussian somehow when doing freq job.
Frequencies gave NaN instead of numbers.
Fixing
Take the structure in the last
step of geometry optimization, and submit the structure for opt freq again.
Linear
search skipped for unknown reason
Description
RFO
could not converge Lambda in 999
iterations.
Linear
search skipped for unknown reason.
Error
termination via Lnk1e in l103.exe.
Explanation
The rational function
optimization was not successful during a linear search. Most likely the Hessian
is no longer valid.
Fixing
Restart optimization using opt=calcFC.
Inconsistency:
ModMin= N Eigenvalue= MM
Description
For example:
RFO
step: Lambda0=4.023893503D-03 Lambda=
2.81557541D-03.
Inconsistency:
ModMin= 2 Eigenvalue=
5.22434259D-04.
Error
termination via Lnk1e in l103.exe.
Explanation
This error sometimes occurs when
doing transition state optimization using opt=QST2 or opt=QST3.
Fixing
Try to switch to opt=TS method for transition state optimization.
Variable
has invalid number of steps
Description
Scan
the potential surface.
Variable
Value No. Steps Step-Size
-------- ----------- --------- ---------
Variable
1 has invalid number of steps
-1.
Error
termination via Lnk1e in l108.exe.
Explanation
This is an input error. You are
attempting to generate a rigid potential energy scan. You likely have
two blank lines instead of one between the Z-matrix and the variables.
Fixing
Delete the extra blank line.
Error
in INITNF
NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS
************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
**
INCORRECT (SHOULD BE BETWEEN 1 AND 50)
**
************************************************
Error termination via Lnk1e in l114.exe
Explanation
Optimization using a
non-resolved gradient method without explicitly declaring variables, like
CCSD(T).
Fixing
Try to use other methods.
Delta-x
Convergence NOT Met
Description
Delta-x Convergence NOT Met
Maximum number of corrector steps exceeded.
Error termination via Lnk1e in l123.exe
Explanation
Convergence did not meet in
default iteration cycles, which always happens in IRC calculations.
Fixing
Add maxcycl=N in IRC keywords
to increase the number of cycles. If it does not work, use other algorithms to
compute IRC like IRC=LQA.
GS2
Optimization Failure
Description
GS2 Optimization Failure.
Error termination via Lnk1e in l123.exe
Explanation
The default IRC algorithm, HPC in Gaussian needs
to be recalibrated in order to smooth the curve, but it often has the problem
of non-convergence of the correction step. When switching to the GS2 algorithm,
its restricted optimization sometimes does not converge either.
Fixing
Using IRC=LQA might be the best choice (from Z. Wang’s
experience).
Problem
with the distance matrix
Description
Small interatomic distances encountered: 6
1 7 2
8 3 9
4 10 5
Problem with the distance matrix.
Error termination via Lnk1e in l202.exe
Explanation
This can be an input error. At
least two atoms are too close together, with the list given above. Rarely, this
can be a program error, particularly when one of the distances is NaN. This can
happen when trying to optimize diatomics and you start of with too large a
distance.
Fixing
You will need to check the variables
and the Z-matrix of the atoms in question to ensure no atoms are close
together. This can be a result of a missing minus sign in a torsion angle for
molecules with planes of symmetry, in which the two atoms related by the plane
of symmetry are now coincident, that is, they have a distance 0 between them.
Atom
too close
Description
Small interatomic distances encountered:
2 1 5.00D-02
The atom is too close.
Error termination via Lnk1e in l202.exe
Explanation
At least two atoms have very close distances (longer than 0 but much smaller than a normal
distance).
Fixing
Check your structure. If the
short distance is necessary for some reason, use geom=nocrowd to pass the atomic distance check.
Change
in point group or standard orientation
Description
Stoichiometry CdH14O7(2+)
Framework group C2[C2(CdO),X(H14O6)]
Deg. of
freedom 30
Full
point group C2 NOp
2
Omega:
Change in point group or standard orientation.
Error
termination via Lnk1e in l202.exe.
Explanation
During the optimization process,
either the standard orientation or the molecule's point group has changed.
If the former, a visualization program will show this as a sudden flipping of
the structure, typically by 180 degrees. This error has been a lot less common
since Gaussian 03 was released.
Fixing
- This can indicate that your Z-matrix is
not correctly specified, if you go from a point group (e.g.: C2v)
to a subgroup of the point group (C2 or Cs or C1).
- If the point group here is correct, it
could indicate that your starting structure had too high symmetry and you
should desymmetrize it.
- Rarely: If the point group here is
incorrect (of higher symmetry), then your Z-matrix should be reformulated
with more symmetry.
- If you don’t care about symmetry, then
you could turn symmetry completely off.
FOPT
requested but NVar= XX while NDOF= YY
Description
FOPT
requested but NVar= 29 while NDOF= 15.
Error
termination via Lnk1e in l202.exe.
Explanation
You have requested a full
optimization (FOpt), including checking the variables to make sure the correct
number are present. The check indicates that there is an error.
Fixing
If NDOF is less than NVar, then
it means that the molecule is being run in a lower symmetry than it actually
is, and you should consider running it with higher symmetry. If NVar is less
than NDOF, it usually means that your Z-matrix has too many constraints, not
appropriate to the actual symmetry. You can bypass the check using Opt instead
of FOpt, but this is not recommended.
End
of file reading basis center
Description
End of file reading basis center.
Error termination via Lnk1e in l301.exe
Explanation
This is an input error. You are
attempting to read in a general basis set but you forgot to put in the basis
set.
Fixing Put in the basis
set, or remove the gen from the route line and
specify an internal basis set.
EOF
while reading ECP pointer card
Description
EOF while reading ECP pointer card.
Error termination via Lnk1e in l301.exe
Explanation
This is an input error. The
effective core potential (ECP) was omitted.
Fixing
Add the definition for the ECP,
if you already difined ECP, check whether you omitted the blank line between
basis sets and the ECP-definition.
Atomic
number out of range for basis set
Description
Rotational constant (GHz): 0.0817250 0.0474806 0.0408748
Standard basis: 6-31G(d) (6D, 7F)
Atomic number out of range for 6-31G basis
set.
Error termination via Lnk1e in l301.exe
Explanation
Current geometry included atoms
which are not supported by current basis set. For example, the 6-31G basis set
only support H-Kr.
Fixing
Use other basis set.
No
Q value available
Description
R6DQ:
No Q value available for IA=
0
Error
termination via Lnk1e in l301.exe
Explanation
Ghost atom Bq could
not calculated with dispersion correction like em keyword and DFT functionals which including
dispersion correction like wb97XD, B97D.
Fixing
When ghost atom is needed in
calculations, do not use em or empiricaldispersion keywords. If DFT
functionals like wb97XD must be used,
include IOp(3/124)=4 keyword to force the
program not use dispersion correction.
The
combination of multiplicity and electrons is impossible
Description
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
The combination of multiplicity 1 and 1 electrons is impossible.
Error termination via Lnk1e in l301.exe
Explanation
The combination of multiplicity
and electrons is illegal. As in this example, 1 electron has spin multiplicity
of double (2), it could not be assigned as singlet (1).
Fixing
Check the charge and spin
multiplicity is correct or not, remember that: Spin multiplicity =
N(alpha electons) - N(beta electrons) + 1. If you found the combination of
atoms and charge is correct but multiplicity is wrong, please check your input
file with text editor, find whether ?s is included in the molecule
specification section, if yes, delete it/them.
Unable
to choose the S8 parameter
IExCor=
408 DFT=T Ex=B Corr=PW91 ExCW=0 ScaHFX=
0.000000
ScaDFX=
1.000000 1.000000 1.000000
1.000000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms=
1 NActive= 1 NUniq= 1 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.
R6DS8: Unable to choose the S8 parameter,
IExCor= 408 IXCFnc= 0 ScaHFX=
0.000000 IDFTD=4
Error termination via Lnk1e in l301.exe
Explanation
When using empiricaldispersion=GD3 or GD3BJ, the program does not have the dispersion
correction parameters for the corresponding DFT functions.
Fixing
- Make sure you are using the correct
functions with D3(BJ) correction. For example, the Minnesota functionals
series does not support D3BJ.
- Use another functions, or do not use
dispersion correction.
- Custom dispersion correction parameters
from reported articles.
No
RCov radius available & No C6 coefficient available
Discription
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DC6: No C6 coefficient available for IA= 96
Error termination via Lnk1e in l301.exe
or
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DRCv: No RCov radius available for IA= 96
Error termination via Lnk1e in l301.exe
Explanation
When using dispersion correction
or DFT functions with built-in dispersion correction, but the program does not
have the parameters for specified elements.
Fixing
Use DFT-D3 or disable dispersion
correction.
Unrecognized
atomic symbol
Description
General
basis read from cards: (6D, 7F)
Unrecognized atomic symbol ic2
Error
termination via Lnk1e in l301.exe.
Explanation
You are reading in a general
basis set, but the atom specified (in the above example, ic2) does
not match any standard atomic symbol. This can also happen in a link job if a
previous step uses default coordinates (which wipes the Z-matrix) and then you
try to modify the Z-matrix with geom=modify.
The Z-matrix variable section is ignored, but Gaussian may
attempt to interpret it as basis set information.
Fixing
Type in the correct atomic
symbol.
Inconsistency
#2 in MakNEB
Description
Standard basis: 3-21G (6D, 7F)
Inconsistency #2 in MakNEB.
Error
termination via Lnk1e in l301.exe.
Explanation
This is an input error. You have
had a change in point group, and you specified iop=(2/15=4,2/16=2,2/17=7) to try to avoid program
crashing.
Fixing
Be very careful with iop, or remove altogether.
Unable
to project read-in occupied orbitals
Description
Initial
guess read from the checkpoint file:
BiAq7_3+_C2.chk
Unable
to project full set of read-in orbitals.
Projecting just the 36 occupied ones.
Unable
to project read-in occupied orbitals.
Error
termination via Lnk1e in l401.exe.
Explanation
You are reading in a
molecular-orbital guess from the checkpoint file, but the projection from the
old to the new basis set has failed. This can happen if certain pseudopotential
basis sets (CEP-121G*) are used with polarization functions where no polarization
functions actually exist. In some cases Gaussian uses placeholder polarization
functions with zero exponent.
Fixing
- Don’t use CEP-121G*, use CEP-121G for the
elements in question. They are the same for many elements.
- A workaround is not to use the guess.
MM
microiterations failed
Description
MM
microiterations failed.
Error
termination via Lnk1e in l402.exe
Explanation
The initial geometry is bad, the
intermolecular distance is too close, and it may cause misjudgment of the
bonding relationship.
Fixing
Modify the initial geometry.
Convergence
failure –run terminated
Description
Convergence failure --run terminated.
Error termination via Lnk1e in l502.exe
Explanation
The SCF (self-consistent field)
procedure has failed to converge.
Fixing
Please check this post for
solutions towards SCF not converged problem.
Inaccurate
quadrature in CalDSu
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in l502.exe
or
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in l1002.exe
Explanation
The integral not enough, under
DFT calculations with some basis sets.
Fixing
Check the input file, whether
there was some miss in basis set or unreasonable structure. If not, use one of
following keywords:
- int=ultrafine (default in Gaussian 16),
or int=grid=300590.
- SCF=novaracc.
- guess=INDO.
- If not work, use (1)~(3) at same time.
Convergence
failure
Description
Density matrix breaks symmetry, PCut= 6.91D-03
Density matrix has no symmetry -- integrals
replicated.
Iteration
80 EE= -1377.03506721338
Delta-E= -0.001137227868
Grad=4.268D-02
Gradient too large for Newton-Raphson -- use
scaled steepest descent instead.
Convergence failure.
Error termination via Lnk1e in l508.exe
Explanation
SCF not converged when QC method
was used.
Fixing
Delete keywords like SCF=QC, SCF=XQC, SCF=YQC and submit to calculation again.
GetVDW:
no radius for atom
Description
FitSet:
NAtFit= 76 NAtPot= 76 NAtFrz= 0 MDM=
80 TotChg= 0.00000
Merz-Kollman atomic radii used.
GetVDW:
no radius for atom 2 atomic
number 29.
Error termination via Lnk1e in l602.exe.
Explanation
The radius of the corresponding
element is not built-in when fitting the electrostatic potential using pop=CHELPG.
Fixing
Use readradii in pop and
write the element name and specified van der Waals radius at the end of the
input file.
Error
on Z-matrix card
Description
At the end of your output, you
get a line such as:
Error termination via Lnk1e in l716.exe
The lines above will be a
Z-matrix, above which will contain lines such as:
Error
on Z-matrix card number 9
angle
Alpha is outside the valid range of 0 to 180.
Conversion from Z-matrix to cartesian
coordinates failed:
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS
AND DEGREES)
CD Cent
Atom N1 Length/X N2
Alpha/Y N3 Beta/Z
J
------------------------------------------------------------------------
...
9 9
H 8 0.962154(
8) 1 -1.879( 16)
2 0.000( 23) 0
...
Explanation
Error in Z-materix description.
In this example, it means that the Gaussian job terminated abnormally because
an angle x in the Z-matrix changed to become outside the
allowed range of 0 < x < 180.
Fixing
This can happen if there are
large geometry changes in a molecule, especially one composed of interacting
fragments. Re-define the Z-matrix, or use a different coordinate system.
Excessive
mixing of frozen core and valence orbitals
Description
Largest valence mixing into a core orbital
is 5.06D-01
Largest core mixing into a valence orbital
is 4.89D-01
Excessive mixing of frozen core and valence
orbitals.
Error termination via Lnk1e in l801.exe
Explanation
Gaussian will do frozen core
approximation on post-HF, doubly-hybrid functions and TD-SCF calculations, this
approximation sometimes introduced error.
Fixing Try following 2
methods:
- Use (full) option in keyword, for example, MP2 -> MP2(full), CCSD(T)
-> CCSD(T,full).
- Use IOp(8/11=1) to ignore the frozen core error. DO
NOT forget to check whether the result if reasonable or not after
calculation.
Fatal
Problem
Description
**** Fatal Problem: The smallest alpha delta
epsilon is -0.78537370D-01
Error termination via Lnk1e in l801.exe.
Explanation
In TDDFT, post-HF, when doing
the integral transform involving the energy difference of the molecular
orbitals as the denominator, if the molecular orbital gap is too small, the
denominator is close to 0, and the result is a large number, which will lead to
the problem of numerical instability.
Fixing
Since no reproducible example
could be found, the following solutions are only speculative and not fully
verified.
- IOp(8/11=1) prevents the task from being
terminated as soon as this warning occurs, and only prints out the warning
and proceeds to the next operation. But remember to check the
reasonableness of the result yourself.
- Changing the DFT function to one with a
higher HF component may solve the problem (increase the gap).
KLT.ge.NIJTC
in GetRSB
Description
(rs|ai)
integrals will be sorted in core.
KLT.ge.NIJTC in GetRSB.
Error
termination via Lnk1e in l906.exe.
Explanation
The MP2 calculation has failed.
It may be related to the pseudopotential problem above.
Fixing
Don’t use CEP-121G*, use
CEP-121G for the elements in question. They are the same for many elements.
MAX.
CYCLES
Description
In CCSD, CCSD(T) and CISD
calculations:
Iteration Nr.
50
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB=
1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0812478D-03 conv= 1.00D-05.
RLE energy= -0.0380878830
DE(Corr)= -0.37790236E-01 E(CORR)= -1.1531999202 Delta=-1.55D-03
NORM(A)=
0.10071894D+01
*************
*MAX. CYCLES*
*************
Largest amplitude= 4.58D-02
Error termination via Lnk1e in l913.exe
or
*************
*MAX. CYCLES*
*************
***************************************************************
Dominant configurations:
***********************
Spin Case I
J A B
Value
AA 1 3 -0.354624D+01
......
ABAB 1 1
23 23 0.147097D+00
Largest amplitude= 1.84D+01
Error termination via Lnk1e in l913.exe.
Explanation
Gaussian solves CISD, CCSD and
CCSD(T) using some iterative method, and that iterative process failed to
converge, either within the default cycle (50 steps) or within a set cycle.
Fixing
As shown in the line marked
by >>>> below, the CCSD / CISD
correlation energy DE(corr) after each iteration will be output
during the calculation process, and the CCSD will also output the energy change
of the current iteration. It is necessary to observe whether there is a stable
convergence of the former to a certain value, and whether the latter is
converging to 0 to determine whether there is a trend of convergence or not.
**********************
DD1Dir will call FoFMem 1 times, MxPair= 380
NAB=
190 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2424967D-05 conv= 1.00D-05.
RLE energy= -1.1041652032
>>> DE(Corr)= -1.1041652
E(CORR)= -236.55647322 Delta=-7.56D-08
NORM(A)=
0.11814199D+01
Iteration Nr.
12
**********************
If the above energies have a
tendency to converge, increase the maximum value of CCSD, CCSD(T), CISD
iterative loop, the default is 50, it should be larger than this value, such
as CCSD(T, maxcyc=100). If the energies oscillate, we
should firstly check whether the structure and the reference state are
reasonable; in addition, we can try to fine-tune the structure and change the
basis set.
CISAX
needs XXXXX more words of memory
Description
Iteration
1 Dimension 60 NMult 60
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX needs
2533811 more words of memory.
Error termination via Lnk1e in l914.exe
Explanation
Memory is not enough for current
calculation.
Fixing
Increase memory using %mem, or decrease the number of CPU core using%nprocshared.
No
func 3rd derivs
Description
Isotropic polarizability for W= 0.000000 12.56 Bohr**3.
No func 3rd derivs with HSE.
Error termination via Lnk1e in l1002.exe.
Explanation
This task requires Gaussian to
compute the hyperpolarizability using the LC-wPBE function. The polar task
requires 3rd-order analytic derivatives to compute the hyperpolarizability and
the default assumption is that DFT methods have 3rd-order analytic derivatives.
Fixing
Use a method with third-order
derivatives; or make the program compute 3rd-order analytic derivatives
numerically.
Specifically for calculating the
polarizability using LC-wPBE:
- Compute the polarizability α for the
numerical method using polar=Numerical.
- You can use the default polar keyword, which reports an error in calculating the
hyperpolarizability β because LC-wPBE does not have third-order
derivatives, but before the error is reported, the polarizability α has
actually been outputted (e.g., in the rows indicated by the following
paragraph, >>>>).
FullF1:
Do perturbations 1 to 3.
>>> SCF Polarizability for W= 0.000000:
>>> 1 2 3
>>> 1
0.311786D+02
>>> 2
0.214915D+01 0.273009D+02
>>> 3 -0.264577D-04 0.351431D-04
0.193900D+02
Isotropic polarizability for W= 0.000000 25.96 Bohr**3.
No func 3rd derivs with HSE.
Error termination via Lnk1e in l1002.exe.
NIJ
> Max2 in MMCore
Description
Estimated number of processors is: 10
Inverted reduced A of dimension 2103 with in-core refinement.
NIJ > Max2 in MMCore.
Error termination via Lnk1e in l1002.exe.
Explanation
Known bug, fixed from Gaussian
09 C.01.
Fixing
Use Gaussian 09 C.01 or
newer version.
XXXXX
words are not enough for AlAXAO
Description
Generate precomputed XC quadrature
information.
Solving linear equations simultaneously, MaxMat= 72.
AlAXAO:
NMat= 690 NPMax= 1 NPMax1=
0 MaxMat= 72.
33484188 words are not enough for AlAXAO.
Error termination via Lnk1e in l1002.exe.
Explanation
Memory is not enough for current
calculation.
Fixing
Increase memory using %mem, or decrease the number of CPU core using%nprocshared.
Wrong
number of Negative eigenvalues
Description
Error termination via Lnk1e in l9999.exe
This error requires checking the
output file for additional information. Please search up from the end of output
file for Optimization stop, in a few pages above, the following
lines appear:
Optimization stopped.
-- Wrong number of Negative eigenvalues:
Desired= 1 Actual= 4
-- Flag reset to prevent archiving.
Explanation
Gaussian will check the number
of negative frequency after finishing the TS optimization, if there is more
than 1 negative frequency, the calculation would be stopped.
Fixing
Use keyword opt=noeigen.
Number
of steps exceeded
Description
Error termination via Lnk1e in l9999.exe
This error requires checking the
output file for additional information. Please search up from the end of output
file for Optimization stop, in a few pages above, the following
lines appear:
Optimization stopped.
-- Number of steps exceeded, NStep= 100
-- Flag reset to prevent archiving.
Explanation
This means that the Gaussian job
terminated abnormally for some reason internal to Gaussian. The most common
cause is that a geometry optimization has not converged.
Fixing
Open the output file in
GaussView, check whether the optimization steps is shaking. If not, redo the
optimization with the last geometry, and use keyword opt=maxcycle=n (n is 2 or 3 times of current number of
step). On the other hand, if the answer is “yes”, try following method:
- Use different optimization method: opt=RFO, opt=GDIIS, opt=GEDIIS.
- Use different coordinate system: opt=cartesian.
- Modify the symmetry.
- Try different DFT functions or basis set.
Determination
of dummy atom variables in Z-matrix conversion failed
Description
At the end of your output, you
get lines such as:
Error
termination request processed by link 9999.
Error
termination via Lnk1e in l9999.exe.
and just before:
Determination of dummy atom variables in
z-matrix conversion failed.
NNew=
6.03366976D+01 NOld=
5.07835896D+01 Diff= 9.55D+00
Explanation
The conversion from redundant
internal coordinates to Z-matrix coordinates failed because of the dummy atoms.
The geometry optimization converged, but Gaussian couldn’t
convert back to the input Z-matrix.
Fixing
You will have to make do with
Cartesian coordinates.
Erroneous
write
Description
Near the end of the output, it
reads something similar to:
Erroneous write. write 122880 instead of
4239360.
fd = 3
Erroneous write. write 122880 instead of
4239360.
fd = 3
writwa
writwa: File exists
or
Erroneous write. write -1 instead of 3648000.
fd = 4
writwa
writwa: No space left on device
or
Erroneous write during file extend. write -1
instead of 8192
Probably out of disk space.
Write error in NtrExt1
Explanation
Typically, this occurs when you
have run out of disk space. This could occur if you have exceeded your quota,
if a disk is physically full, or (more rarely) a network drive is unavailable
because of a communication time out.
Fixing
- Check your disk, and delete unnecessary
files.
- Your job may simply be too big to run on
current hardware. Try using a smaller basis set.
Error
imposing constraints
Description
At the end of your output, you
get a line such as:
Error termination in NtrErr:
NtrErr
Called from FileIO.
Above this, you have something
like
Operation
on file out of range.
FileIO: IOper= 2 IFilNo(1)=-19999 Len= 1829888 IPos= -900525056 Q= 4352094416
dumping
/fiocom/, unit = 1 NFiles = 109 SizExt
= 524288 WInBlk = 1024
defal = T LstWrd = 7437256704 FType=2 FMxFil=10000
Explanation
This typically happens when you
try to retrieve something from the checkpoint file (with opt=readfc or guess=read or geom=allcheck or geom=modify)
that is not there, either because you did not calculate it previously, or you
ran out of disk space or time while running the earlier job and the information
needed wasn’t written to the checkpoint file.
Fixing
Re-calculate or type in the
information required.
malloc
failed
Description
malloc failed.: Resource temporarily
unavailable
malloc failed.
Explanation
This is not strictly a Gaussian error.
It typically means that the computer has run out of memory, perhaps because you
asked for too much memory in the %mem line.
Fixing
- Reduce the amount specified with %mem.
- Increase the amount of memory requested
in the job script with --mem=.
galloc:
could not allocate memory
Description
galloc: could not allocate memory
Explanation
This is a memory allocation
error due to lack of memory. Gaussian handles memory in such a way that it
actually uses about 1GB more than %mem.
Fixing
The value for %mem should be at least 1 GB less than the value
specified in the job submission script. Conversely, the value specified
for --mem in your job script should
be at least 1 GB greater than the amount specified in the %mem directive in your Gaussian input
file. The exact increment needed seems to depend on the job type and input
details; 1 GB is a conservative value determined empirically.
No
such file or directory
Description
PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by
host stdio - 2.
File
name = /home/g16/scratch/Gau-12345.inp
In
source file ml0.f, at line number 181
0 0x42bb41
Error: segmentation violation, address not
mapped to object
Explanation
The file named in the third line
doesn’t exist, possibly because the containing directory does not exist. This
happens, for example, if you set GAUSS_SCRDIR to
a directory that doesn’t exist.
Fixing
Create the directory with mkdir,
or change the definition of GAUSS_SCRDIR to
name an existing directory.
Files
in the Gaussian directory are world accessible
Description
Entering Gaussian System, Link 0=.../g16
Files in the Gaussian directory are world
accessible.
This must be fixed.
Explanation
Gaussian has no permission to
execute.
Fixing
Add 750 permission to
the Gaussian dictionary, command: chmod -R 750 /path/to/Gaussian
- Normal termination of
Gaussian
- Erroneous Write
- Link 9999
- angle Alpha is outside
the valid range of 0 to 180
- Reading basis center
- Operation on file out
of range
- End of file in GetChg
- Change in point group
or standard orientation
- Unrecognized atomic
symbol
- Convergence failure --
run terminated
- FOPT requested but
NVar= XX while NDOF= YY
- Unable to project
read-in occupied orbitals.
- KLT.ge.NIJTC in GetRSB
- Symbol XXX not found in
Z-matrix
- Variable X has invalid
number of steps.
- Problem with the
distance matrix.
- End of file in ZSymb
- Linear search skipped
for unknown reason
- Variable index of 3000
on card XXX is out of range, NVar=XX
- Unknown center XXX
- Determination of dummy
atom variables in z-matrix conversion failed
- malloc failed
- Charge and multiplicity
card seems defective:
- Attempt to redefine
unrecognized symbol "XXXXX"
- Inconsistency #2 in
MakNEB
- galloc: could not
allocate memory
- No such file or
directory
Normal
termination of Gaussian
Normally Gaussian will terminate with a line such as
Job cpu time: 0 days
0 hours 26 minutes 18.3 seconds.
Elapsed time: 0 days
0 hours 6 minutes 43.3 seconds.
Normal termination of Gaussian 16 at Tue Nov
14 15:31:56 2017.
If a job does not end with these lines and no other error message is
produced, it usually means thatː
·
your disk quota was exceeded;
·
the job exceeded the time
requested from the (--time=HH:MM:SS);
·
the job exceeded the memory
requested (--mem=); or
·
the job produced more data that
can fill up the local disk on the compute node.
Erroneous
Write
Description of error
Near the end of the output, it reads something similar to
Erroneous
write. write 122880 instead of 4239360.
fd = 3
Erroneous
write. write 122880 instead of 4239360.
fd = 3
writwa
writwa:
File exists
or
Erroneous
write. write -1 instead of 3648000.
fd = 4
writwa
writwa: No
space left on device
or
Erroneous
write during file extend. write -1 instead of 8192
Probably
out of disk space.
Write error
in NtrExt1
Explanation of error
Typically, this occurs when you have run out of disk space. This could
occur if you have exceeded your quota, if a disk is physically full, or (more
rarely) a network drive is unavailable because of a communication time out.
Fixing the error
·
Check your disk quota with quota. Delete unnecessary files.
·
Your job may simply be too big
to run on current hardware. Try using a smaller basis set.
Link
9999
Description of error
At the end of your output, you get lines such as
Error termination request processed by link
9999.
Error termination via Lnk1e in
/disc30/g98/l9999.exe.
A few pages above, the following lines appear:
Maximum Force 0.020301 0.000450 NO
RMS
Force 0.007068 0.000300 NO
Maximum Displacement 0.078972 0.001800 NO
RMS
Displacement 0.023716 0.001200 NO
Predicted change in Energy=-3.132299D-05
Optimization stopped.
-- Number of steps exceeded, NStep=
34
-- Flag reset to prevent archiving.
----------------------------
! Non-Optimized
Parameters !
! (Angstroms and
Degrees) !
Explanation of error
This means that the Gaussian job terminated abnormally for some reason
internal to Gaussian. The most common cause is that a geometry optimization has
not converged.
Fixing the error
Geometry optimizations usually fail to converge for one of these
reasons:
·
If your initial starting
structure is not good, can you provide a better starting structure? For
example, optimize the structure at a lower level of theory and use that as the
new starting structure. However, if it looks as if the structure is converging
to what you want, as seen in your visualizer of choice, then restart the
optimization from the last step, for example by using geom=allcheck in the route line. It may also be a good idea to use opt=CalcFC in these situations if it is not too expensive. It is probably not
too expensive at the HF or DFT level of theory.
·
If your starting force constants
matrix (Hessian) is poor, use a better one. This typically manifests itself
when the force constants vary a lot between levels, or if there is a large
geometry change during the optimization. One can carry out a series of linked
jobs using --Link1--. If you have a previous job, then usually Opt=ReadFC works well, but occasionally Opt=CalcFC, or rarely Opt=CalcAll are needed. In these cases, the forces are
often converged, but the step sizes are not, and the final output will look
like
Item Value Threshold
Converged?
Maximum Force 0.000401 0.000450 YES
RMS
Force 0.000178 0.000300 YES
Maximum Displacement 0.010503 0.001800 NO
RMS
Displacement 0.003163 0.001200 NO
·
Rarely, the coordinate system
itself may be at fault. If coordinates are specified with a z-matrix, it is
easy to make poor choices which result in three of the four atoms used to
define a torsion angle (also called a dihedral angle) being collinear, meaning
the angle is close to 0 or 180 degrees. This can cause the optimization
algorithm to fail. In this case you should either formulate a better z-matrix
or use the default redundant internal coordinates.
·
If these methods fail, another
option is to change the optimization method from the default to another type,
such as opt=ef (if the number of variables is less than 50)
or opt=gdiis (for floppy molecules).
angle
Alpha is outside the valid range of 0 to 180
Description of error
At the end of your output, you get a line such as
------------------------------------------------------------------------
Error termination via Lnk1e in
/disc30/g98/l716.exe.
The lines above will be a z-matrix, above which will contain lines such
as
Error on Z-matrix card number 9
angle Alpha is outside the valid range of 0 to
180.
Conversion from Z-matrix to cartesian
coordinates failed:
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS
AND DEGREES)
CD Cent Atom
N1 Length/X N2
Alpha/Y N3 Beta/Z
J
------------------------------------------------------------------------
...
9
9 H 8
0.962154( 8) 1
-1.879( 16) 2 0.000( 23)
0
...
Explanation of error
This means that the Gaussian job terminated abnormally because an angle
x in the z-matrix changed to become outside the allowed range of 0 < x <
180.
Fixing the error
This can happen if there are large geometry changes in a molecule,
especially one composed of interacting fragments. Re-define the z-matrix, or
use a different coordinate system.
Reading
basis center
Description of error
At the end of your output, you get a line such as
End of file reading basis center.
Error termination via Lnk1e in
/disc30/g98/l301.exe.
Job cpu time:
0 days 0 hours 0 minutes
1.9 seconds.
File lengths (MBytes): RWF=
11 Int= 0 D2E= 0 Chk=
10 Scr= 1
Explanation of error
This is an input error. You are attempting to read in a general basis
set but you forgot to put in the basis set.
Fixing the error
Put in the basis set, or remove the gen from
the route line and specify an internal basis set.
Operation
on file out of range
Description of error
At the end of your output, you get a line such as
Error termination in NtrErr:
NtrErr Called from FileIO.
Above this, you have something like
Operation on file out of range.
FileIO:
IOper= 2 IFilNo(1)=-19999 Len=
1829888 IPos= -900525056 Q= 4352094416
dumping /fiocom/, unit = 1 NFiles = 109 SizExt = 524288 WInBlk = 1024
defal = T LstWrd = 7437256704 FType=2 FMxFil=10000
...followed by a lot of numbers.
Explanation of error
This typically happens when you try to retrieve something from the
checkpoint file (with Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not
calculate it previously, or you ran out of disk space or time while running the
earlier job and the information needed wasn't written to the checkpoint file.
Fixing the error
Re-calculate or type in the information required.
End
of file in GetChg
Description of error
At the end of your output, you get a line such as
Symbolic Z-matrix:
End of file in GetChg.
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.5 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
11 Scr= 1
Explanation of error
You have specified an input in which the charge/multiplicity line is
required, but you forgot to put it in. Alternatively, you meant to read the
charge/multiplicity from the checkpoint, but forgot to put geom=allcheck in the route section.
Fixing the error
Put the charge/multiplicity line in, or put geom=allcheck in the route section.
Change
in point group or standard orientation
Description of error
At the end of your output, you get a line such as
Stoichiometry CdH14O7(2+)
Framework group C2[C2(CdO),X(H14O6)]
Deg. of freedom 30
Full point group C2 NOp
2
Omega: Change in point group or standard
orientation.
Error termination via Lnk1e in
/disc30/g98/l202.exe.
Job cpu time:
0 days 3 hours 35 minutes 40.8
seconds.
File lengths (MBytes): RWF=
58 Int= 0 D2E= 0 Chk=
19 Scr= 1
Explanation of error
During the optimization process, either the standard orientation or the
point group of the molecule has changed. If the former, a visualization program
will show this as a sudden flipping of the structure, typically by 180 degrees.
This error is a lot less common since Gaussian 03 was released.
Fixing the error
·
This can indicate that your
z-matrix is not correctly specified, if you go from a point group (e.g C2v) to
a subgroup of the point group (C2 or Cs or C1).
·
If the point group here is
correct, it could indicate that your starting structure had too high symmetry
and you should desymmetrize it.
·
Rarely: If the point group here
is incorrect (of higher symmetry), then your z-matrix should be reformulated
with more symmetry.
·
If you don't care about
symmetry, then you could turn symmetry completely off.
Unrecognized
atomic symbol
Description of error
At the end of your output, you get a line such as
General basis read from cards: (6D, 7F)
Unrecognized atomic symbol ic2
Error termination via Lnk1e in
/disc30/g98/l301.exe.
Job cpu time:
0 days 0 hours 0 minutes
1.6 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
12 Scr= 1
Explanation of error
You are reading in a general basis set, but the atom specified (in the
above example, ic2) does not match any standard atomic symbol. This
can also happen in a link job if a previous step uses default coordinates
(which wipes the z-matrix) and then you try to modify the z-matrix with geom=modify. The z-matrix variable section is ignored, but Gaussian may attempt to
interpret it as basis set information.
Fixing the error
Type in the correct atomic symbol.
Convergence
failure -- run terminated
Description of error
At the end of your output, you get a line such as
>>>>>>>>>>
Convergence criterion not met.
SCF Done:
E(RHF) = -2131.95693715 A.U. after
257 cycles
Convg =
0.8831D-03 -V/T = 2.0048
S**2 =
0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in
/disc30/g98/l502.exe.
Job cpu time:
0 days 0 hours 5 minutes
0.5 seconds.
File lengths (MBytes): RWF=
15 Int= 0 D2E= 0 Chk=
8 Scr= 1
or
>>>>>>>>>>
Convergence criterion not met.
SCF Done:
E(UHF) = -918.564956094 A.U. after 65 cycles
Convg =
0.4502D-04 -V/T = 2.0002
S**2 =
0.8616
Annihilation of the first spin contaminant:
S**2 before annihilation 0.8616,
after 0.7531
Convergence failure -- run terminated.
Error termination via Lnk1e in
/disc30/g98/l502.exe.
Job cpu time:
0 days 0 hours 3 minutes 56.2 seconds.
File lengths (MBytes): RWF=
11 Int= 0 D2E= 0 Chk=
8 Scr= 1
Explanation of error
The SCF (self-consistent field) procedure has failed to converge.
Fixing the error
The SCF procedure might fail to converge if a poor guess is provided for
the molecular orbitals.
·
Try using a better guess (guess=read) by carrying out an SCF using the same starting structure, but at a
lower level of theory such as HF/STO-3G.
·
If this doesn't work, try using
an alternate SCF converger such as SCF=QC or SCF=XQC.
In some cases, a poor geometry can result in an unconverged SCF, if a
bond is way too long or too short.
·
Fixing the initial geometry may
fix the problem.
In some cases, the optimizer itself takes a bad step, resulting in this
error.
·
Resubmitting the job with the
penultimate (or earlier) geometry and a newly evaluated Hessian can fix this.
FOPT
requested but NVar= XX while NDOF= YY
Description of error
At the end of your output, you get a line such as
FOPT requested but NVar= 29 while NDOF= 15.
Error termination via Lnk1e in
/disc30/g98/l202.exe.
Job cpu time:
0 days 0 hours 0 minutes
1.3 seconds.
File lengths (MBytes): RWF=
11 Int= 0 D2E= 0 Chk=
1 Scr= 1
Explanation of error
You have requested a full optimization (FOpt), including checking the
variables to make sure the correct number are present. The check indicates that
there is an error.
Fixing the error
If NDOF is less than NVar, then it means that the molecule is being run
in a lower symmetry than it actually is, and you should consider running it
with higher symmetry. If NVar is less than NDOF, it usually means that your
z-matrix has too many constraints, not appropriate to the actual symmetry. You
can bypass the check using Opt instead of FOpt, but this is not recommended.
Unable
to project read-in occupied orbitals.
Description of error
At the end of your output, you get lines such as
Initial guess read from the checkpoint file:
BiAq7_3+_C2.chk
Unable to project full set of read-in
orbitals.
Projecting just the 36 occupied ones.
Unable to project read-in occupied orbitals.
Error termination via Lnk1e in
/disc30/g98/l401.exe.
Job cpu time:
0 days 0 hours 0 minutes 29.5 seconds.
File lengths (MBytes): RWF=
18 Int= 0 D2E= 0 Chk=
17 Scr= 1
Explanation of error
You are reading in a molecular-orbital guess from the checkpoint file,
but the projection from the old to the new basis set has failed. This can
happen if certain pseudopotential basis sets (CEP-121G*) are used with
polarization functions where no polarization functions actually exist. In some
cases Gaussian uses placeholder polarization functions with zero exponent.
Fixing the error
·
Don't use CEP-121G*, use
CEP-121G for the elements in question. They are the same for many elements.
·
A workaround is not to use the
guess.
KLT.ge.NIJTC
in GetRSB
Description of error
At the end of your output, you get lines such as
(rs|ai) integrals will be sorted in core.
KLT.ge.NIJTC in GetRSB.
Error termination via Lnk1e in
/disc30/g98/l906.exe.
Job cpu time:
0 days 0 hours 0 minutes 32.7 seconds.
File lengths (MBytes): RWF=
514 Int= 0 D2E= 0 Chk=
10 Scr= 1
Explanation of error
The MP2 calculation has failed. It may be related to the pseudopotential
problem above.
Fixing the error
Don't use CEP-121G*, use CEP-121G for the elements in question. They are
the same for many elements.
Symbol
XXX not found in Z-matrix
Description of error
At the end of your output, you get lines such as
Symbol "H3NNN" not found in
Z-matrix.
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.5 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
14 Scr= 1
Explanation of error
This is an input error. You have typed in a variable name (in the above
example, H3NNN) that is not in the z-matrix.
Fixing the error
Either type the correct symbol, or add it to the z-matrix, as
appropriate.
Variable
X has invalid number of steps.
Description of error
At the end of your output, you get lines such as
Scan the potential surface.
Variable
Value No. Steps Step-Size
-------- ----------- --------- ---------
Variable
1 has invalid number of steps
-1.
Error termination via Lnk1e in
/disc30/g98/l108.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.7 seconds.
File lengths (MBytes): RWF=
11 Int= 0 D2E= 0 Chk=
13 Scr= 1
Explanation of error
This is an input error. You are attempting to do a generate rigid
potential energy scan. Most likely, you have two blank lines instead of one
between the z-matrix and the variables.
Fixing the error
Delete the extra blank line.
Problem
with the distance matrix.
Description of error
At the end of your output, you get lines such as
Problem with the distance matrix.
Error termination via Lnk1e in
/disc30/g98/l202.exe.
Job cpu time:
0 days 9 hours 11 minutes 14.3
seconds.
File lengths (MBytes): RWF=
634 Int= 0 D2E= 0 Chk=
10 Scr= 1
Explanation of error
This can be an input error. At least two atoms are too close together,
with the list given above. Rarely, this can be a program error, particularly
when one of the distances is NaN. This can happen when trying to optimize
diatomics and you start off with too large a distance.
Fixing the error
You will need to check variables and the z-matrix of the atoms in
question to make sure there are no atoms close together. This can be a result
of a missing minus sign in a torsion angle for molecules with planes of
symmetry, in which the two atoms related by the plane of symmetry are now
coincident, that is, they have distance 0 between them.
End
of file in ZSymb
Description of error
At the end of your output, you get lines such as
Symbolic Z-matrix:
Charge =
0 Multiplicity = 1
End of file in ZSymb.
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.6 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
9 Scr= 1
Explanation of error
This is an input error. Gaussian can't find the z-matrix. There are two
common causes:
1.
You may have omitted the blank
line at the end of the geometry specification.
2.
You may have intended to get the
z-matrix and parameters from the checkpoint file, but forgot to type geom=check.
Fixing the error
Add a blank line at the end or add geom=check.
Linear
search skipped for unknown reason
Description of error
At the end of your output, you get lines such as
RFO could not converge Lambda in 999 iterations.
Linear search skipped for unknown reason.
Error termination via Lnk1e in
/disc30/g98/l103.exe.
Job cpu time:
0 days 7 hours 9 minutes 17.0 seconds.
File lengths (MBytes): RWF=
21 Int= 0 D2E= 0 Chk=
6 Scr= 1
Explanation of error
The rational function optimization was not successful during a linear
search. Most likely the Hessian is no longer valid.
Fixing the error
Restart optimization using Opt=CalcFC.
Variable
index of 3000 on card XXX is out of range, NVar=XX
Description of error
At the end of your output, you get lines such as
Variable index of 3000 on card 15 is out of range, NVar= 42.
Termination in UpdVr1.
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.5 seconds.
File lengths (MBytes): RWF=
11 Int= 0 D2E= 0 Chk=
8 Scr= 1
Explanation of error
This is an input error. You forgot to add a variable in your Z-matrix to
your list. In the above example, it is a variable which defines atom #15.
Fixing the error
Add the variable.
Unknown
center XXX
Description of error
At the end of your output, you get lines such as
Unknown center X
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.5 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
8 Scr= 1
Explanation of error
This is an input error. You are trying to define an atom in a Z-matrix
using another non-existent atom (in the above example, X)
Fixing the error
Fix the atom name.
Determination
of dummy atom variables in z-matrix conversion failed
Description of error
At the end of your output, you get lines such as
Error termination request processed by link
9999.
Error termination via Lnk1e in
/disc30/g98/l9999.exe.
Job cpu time:
0 days 1 hours 53 minutes 10.4
seconds.
File lengths (MBytes): RWF=
20 Int= 0 D2E= 0 Chk=
11 Scr= 1
and just
before
Determination of dummy atom variables in
z-matrix conversion failed.
Determination of dummy atom variables in
z-matrix conversion failed.
NNew=
6.03366976D+01 NOld=
5.07835896D+01 Diff= 9.55D+00
Explanation of error
The conversion from redundant internal coordinates to Z-matrix
coordinates failed because of the dummy atoms. You will have to make do with
Cartesian coordinates.
Fixing the error
The geometry optimization converged, but Gaussian couldn't convert back
to the input z-matrix.
malloc
failed
Description of error
At the end of your output, you get lines such as
malloc
failed.: Resource temporarily unavailable
malloc
failed.
Explanation of error
This is not strictly a Gaussian error. It typically means that the
computer has run out of memory, perhaps because you asked for too much memory
in the %mem line.
Fixing the error
·
Reduce the amount specified
with %mem.
·
Or, increase the amount of
memory requested in the job script with --mem=.
Charge
and multiplicity card seems defective:
Description of error
At the end of your output, you get lines such as
----
-2 1
----
Z-Matrix taken from the checkpoint file:
oxalate_2-_Aq1_C2.chk
Charge and multiplicity card seems defective:
Charge is bogus.
WANTED AN INTEGER AS INPUT.
FOUND A STRING AS INPUT.
CX
= 0.7995
?
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Explanation of error
This is an input error. If the title line is forgotten when using geom=modify, then it interprets the charge/multiplicity line (in the above example,
"-2 1") as the title, and then tries to interpret the variable list
as the charge/multiplicity line.
Fixing the error
Put in a title line.
Attempt
to redefine unrecognized symbol "XXXXX"
Description of error
At the end of your output, you get lines such as
O2WXC
90.
Attempt to redefine unrecognized symbol
"O2WXC".
Error termination via Lnk1e in
/disc30/g98/l101.exe.
Job cpu time:
0 days 0 hours 0 minutes
0.5 seconds.
File lengths (MBytes): RWF=
6 Int= 0 D2E= 0 Chk=
8 Scr= 1
Explanation of error
This is an input error. You are attempting a geom=modify, but a variable whose value you are attempting to replace is not in the
checkpoint file.
Fixing the error
Either specify the correct checkpoint file or the correct variable.
Inconsistency
#2 in MakNEB
Description of error
At the end of your output, you get lines such as
Standard basis: 3-21G (6D, 7F)
Inconsistency #2 in MakNEB.
Error termination via Lnk1e in
/disc30/g98/l301.exe.
Job cpu time:
0 days 3 hours 46 minutes 57.4
seconds.
File lengths (MBytes): RWF=
245 Int= 0 D2E= 0 Chk=
11 Scr= 1
Explanation of error
This is an input error. You have had a change in point group, and you
specified iop(2/15=4,2/16=2,2/17=7) to try to avoid program crashing.
Fixing the error
Be very careful with iop, or remove altogether.
galloc:
could not allocate memory
Description of error
In the output file, you get
galloc: could not allocate memory
Explanation of error
This is a memory allocation error due to lack of memory. Gaussian
handles memory in such a way that it actually uses about 1GB more than %mem.
Fixing the error
The value for %mem should be at least 1GB
less than the value specified in the job submission script. Conversely, the
value specified for --mem in your job script should be at least 1GB
greater than the amount specified in the %mem directive in your Gaussian input file. The exact increment needed
seems to depend on the job type and input details; 1GB is a conservative value
determined empirically.
No
such file or directory
Description of error
In the job output file you get something like
PGFIO/stdio:
No such file or directory
PGFIO-F-/OPEN/unit=11/error
code returned by host stdio - 2.
File name =
/home/johndoe/scratch/Gau-12345.inp
In source file ml0.f, at line number 181
0
0x42bb41
Error:
segmentation violation, address not mapped to object
Explanation of error
The file named in the third line doesn't exist, possibly because the
containing directory does not exist. This happens, for example, if you
set GAUSS_SCRDIR to a directory that doesn't exist.
Fixing the error
Create the directory with mkdir, or change the definition
of GAUSS_SCRDIR to name an existing directory.
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