Integral buffers will be 262144 words long. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 If you don’t care about symmetry, then you could turn symmetry completely off.Rarely: If the point group here is incorrect (of higher symmetry), then your Z-matrix should be reformulated with more symmetry.If the point group here is correct, it could indicate that your starting structure had too high symmetry and you should desymmetrize it.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).This error is a lot less common since Gaussian 03 was released. If the former, a visualization program will show this as a sudden flipping of the structure, typically by 180 degrees. Omega: Change in point group or standard orientation.ĭuring the optimization process, either the standard orientation or the point group of the molecule has changed. Sometimes re-opt the final structure directly can solve this problem, Gaussian actually adds some linear bend automatically for atoms close to the line, but it doesn’t always work.Please be noted that, this method is not suitable when using opt=modredundant keyword. If the system is time-consuming, you can use opt=cartesian, after 2 or 3 optimization steps, save the optimized structure, redo the optimization with default opt method. If the system is not very time-consuming, this keyword can be used directly until the optimization converged. 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.The internal coordinates have inherent limitations, and this problem may occur when several atoms line up exactly during the optimization process. NTrRot= -1 NTRed= 798 NAtoms= 66 NSkip= 606 IsLin=F Unable to project read-in occupied orbitalsĮxcessive mixing of frozen core and valence orbitalsĭetermination of dummy atom variables in Z-matrix conversion failed The combination of multiplicity and electrons is impossible There are no atoms in this input structureĬhange in point group or standard orientationįOPT requested but NVar= XX while NDOF= YY Illegal ITpye or MSType generated by parse This blog is summarized from several web informations I collected.
Click the error message in table can get you to the solution directly. Please use “Searching” function of your browser to quickly find what you want.
0 kommentar(er)
