Hi there,
I have a problem with the following input.
Could anybody tell me why this input crashes ?
memory 1600 mb
#permanent_dir ./perm
#scratch_dir ./perm
geometry noautoz noautosym
C 0.48438728 -1.26420666 0.66379632
C 0.48438728 -1.26420666 -0.66379632
C -0.32763055 -0.09123377 1.11105174
C -0.32763055 -0.09123377 -1.11105174
C -1.36089042 -0.02893165 0.00000000
C 0.50866739 1.15402721 0.76530727
C 0.50866739 1.15402721 -0.76530727
H -0.69016477 -0.11291256 -2.13538649
H -0.69016477 -0.11291256 2.13538649
H -1.93888714 0.89733827 0.00000000
H 1.50914212 1.10998500 -1.19387233
H 1.50914212 1.10998500 1.19387233
H 1.09450829 -1.87707752 -1.31279758
H 1.09450829 -1.87707752 1.31279758
H -2.02362675 -0.89310262 0.00000000
H 0.02217904 2.04804733 1.15788544
H 0.02217904 2.04804733 -1.15788544
end
geometry endgeom noautoz noautosym
C 1.12108349 -0.11248844 0.32977975
C -1.12182087 -0.11015749 0.32816942
C -0.00116007 -0.14597503 1.38287044
C 0.77964141 1.21535311 -0.40678676
C -0.77660199 1.21737190 -0.40710072
C 0.66232832 -1.24188076 -0.58287834
C -0.66405117 -1.24039639 -0.58393294
H 2.14614177 -0.17765336 0.69032616
H -2.14754868 -0.17335364 0.68717142
H -0.00249113 -1.05887738 1.97855524
H -0.00075195 0.72367158 2.04543558
H 1.20450330 1.24752371 -1.41040115
H 1.17494594 2.07152423 0.14408893
H -1.16965513 2.07376415 0.14505045
H -1.20122480 1.25227442 -1.41072808
H 1.31498818 -1.85386475 -1.19053208
H -1.31709860 -1.85099580 -1.19256105
end
#### Gaussian DFT ####
basis
* library 3-21G
end
dft
xc b3lyp
maxiter 501
end
neb
nbeads 10
kbeads 1.0
maxiter 10
stepsize 0.10
print_shift 1
end
task dft neb ignore
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