Gaussian Error Messages - fengxing888851/Documents GitHub Wiki
Normal Termination of Gaussian XX
Normally Gaussian will terminate with a line such as
Job cpu time: 0 days 6 hours 57 minutes 42.2 seconds.
File lengths (MBytes): RWF= 4743 Int= 0 D2E= 0 Chk= 9 Scr= 1
Normal termination of Gaussian 98.
If a job fails without producing an error message (but with a normal looking output), it usually means that the job exceeded the allocated time (h_rt=HH:MM:SS) or, more rarely, that your disk quota has been exceeded.
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 potentially occur if the disk is physically full, or if you have exceeded your quota, or (more rarely) a network drive is unavailable because of a communications disruption.
Fixing the Error
- Check your disk quota (quota) and disk space (df -k, du -sk). Delete unnecessary files, or
- 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, you get a line such as
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 in some fashion. Typically, it means that a geometry optimization has not converged.
Fixing the Error
Geometry optimizations usually fail to converge for one of a few reasons.
-
If your initial starting structure is not good, then you should ask if you can provide a better starting structure, for example, one optimized at a lower level of theory. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then one should restart the optimization from the last step, for example by using geom=allcheck in the route line, and it generally is a good idea to also use opt=CalcFC in these situations if it is not too expensive (say HF or DFT).
-
If your starting force constants matrix (Hessian) is poor, use a better one. This typically manifests itself when they 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 (--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 steps 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 z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a torsion angle (dihedral angle) may be collinear (the angle is close to 0 or 180 degrees), which can give problems. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.
-
If these methods fail, another option would be 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 optimized 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, and one must either 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
... a lot of numbers
Explanation of Error
This typically happens when you try to retrieve something from the checkpoint file (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/time in the middle of a job and the information needed wasn't written to the checkpoint file.
maybe
G09 Rev D.01 有时会出现 “Operation on file out of range” 的提示信息。 如果从底部往回搜索NBsUse， 发现最后两个数值不一致，这就是G09 Rev D.01的一个Bug，将在高斯下一个版本中修复。下文中详细描述了该错误出现的位置和原因，以及应对措施：
Operation on file out of range 错误在这里出现，程序试图通过对比两组猜测 （Guess）来生成新的猜测：
B after Tr= 0.000000 0.000000 0.000000
Rot= ..............................
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= ................................
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 1.11D-01
Max alpha theta= 11.111 degrees.
Operation on file out of range.
出错的原因是两组猜测中的线性独立基函数（basis function）数目不一致。
如果你在输出文件中从末尾往前搜索"NBsUse"，在最后一个结构（即出错的那个结 构）中线性独立基函数数目是1111
NBasis= 1234 RedAO= T EigKep= 1.01D-06 NBF= 1234
NBsUse= 1111 1.00D-06 EigRej= 6.66D-07 NBFU= 1111
如果继续往前搜索，上一个结构（最后一个正常完成优化的结构）线性独立基函数 数目是1110
NBasis= 1234 RedAO= T EigKep= 1.01D-06 NBF= 1234
NBsUse= 1110 1.00D-06 EigRej= 6.66D-07 NBFU= 1110
两个结构的线性独立基函数数目不一致，Link 401无法处理这种情况，所以报错。
遇到这种情况有几种方法处理：
A) 减少弥散函数数目。另外Pople基组容易出现这种问题，而较新的Dunning基组 不容易出现
B) 从chk文件读取几何结构重新进行几何优化。不过在接下的优化步骤中还可能出 现同样问题，需要再重复该步骤。
C) 使用“Guess=Always”，每步都重新生成猜测。不过只推荐用于基态SCF比较容易 得到的体系。复杂体系，比如需要使用broken symmetry SCF的体系就不推荐。
D) 使用开壳层波函数，比如 "UB3LYP" 代替 "B3LYP"。这可以完全避免出现该问 题，不过计算量要增大很多。
Fixing the Error
Don't ask for the information in the checkpoint file (i.e. re-calculate or type in what you need)
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.
- (Rare) 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 it may be attempted to be interpreted 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, one could try using an alternate SCF converger such as SCF=QC or SCF=XQC (if you expect difficulties before you start running). 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 another) point 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 NDIF, 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 a placeholder polarization functions with zero exponent.
Fixing the Error
- Don't use CEP-121G*, use CEP-121G for the elements in question (it is the same as CEP-121G 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 (it is the same as CEP-121G 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 required.
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. (Rare) Sometimes 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 closed together. This can be a result of a missing minus sign in a torsion for molecules with planes of symmetry, in which the two atoms related by the plane of symmetry are now coincident (if distance is exactly 0).
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. It can't find the z-matrix. Most likely you intended to get the z-matrix and parameters from the checkpoint file, but forgot to type geom=check.
Fixing the Error
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 the Cartesion 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 of memory.
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 the title line.
Attempt to redefine unrecognized symbol "XXXXX"
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 does not exist in the checkpoint file.
Fixing the Error
Either specify the correct checkpoint file or variable.
Inconsistency #2 in MakNEB
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
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 1G 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 h_vmem 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.
CConnectionGLOD:Orient_Dipole_Derivative() Unable to orient dipole derivatives
Explanation and Fixing the Error
There is no matter! This message comes often for linear molecules. Gaussview cannot modify your output results. It is a visualization software, although it help building input files. Calculations have normal terminated.
###Predicted change in Energy= 0.000000D+00
Item Value Threshold Converged?
Maximum Force 0.087447 0.000450 NO
RMS Force 0.004143 0.000300 NO
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
Optimization aborted.
-- No acceptable step.
Explanation and Fixing the Error
This may happen when the potential well is sharp enough,according to my physical intuition.Under this situation,you have a large force but small displacement.
Bend failed for angle
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle 3 - 6 - 5
Tors failed for dihedral 7 - 3 - 6 - 5
Tors failed for dihedral 4 - 5 - 6 - 3
Tors failed for dihedral 21 - 5 - 6 - 3
FormBX had a problem.
Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l103.exe at
Wed Aug 27 23:51:19 2014.
Job cpu time: 5 days 21 hours 58 minutes 55.8 seconds.
Explanation and Fixing the Error
It seems you have some linear bends around the 3-5-6 angle. You can try several options:
You can kill all the dihedrals related to the 3-6-5 angle or make an explicit definition of the linear bends involved.
A simpler option is to restart the optimization at point it has stopped reading the current geometry and forcing Gaussian to rebuild the set of red. internals using geom=(checkpoint,newdefinition).