Dear all,
I'm doing geometry optimization of 46 atoms molecule in two steps - at first I do it with small basis set (3-21G) and then I proceed to larger one (6-31+G*). The problem I'm facing is that for the larger basis set I'm getting "Load of old vectors failed. Forcing atomic density guess" error for each GO step. My input is following:
start dimerBO4-MM1c2_GO-B3LYP-631+Gstar
MEMORY stack 5200 heap 1000 global 1600 mb
title "beta-O4-dimer in ccl4, initial structure from oBabel weighted conf search (MM1) - c2, geometry optimization B3LYP 6-31+G*"
geometry units an print xyz noautosym noautoz
H 2.74728191 -1.87018077 0.49356313
C 1.72555291 -1.97047424 0.15863115
C 1.12899352 -3.24218872 0.17964039
O 1.96933124 -4.25797191 0.60162743
C -0.19656223 -3.38790055 -0.24929258
O -0.79192717 -4.65958655 -0.30669082
C -0.91324611 -2.24393212 -0.67249208
O -2.22077430 -2.48421901 -1.08008852
C -0.31411507 -0.98971986 -0.67583103
H -0.86583681 -0.10748981 -0.96093248
C 1.01908701 -0.85750889 -0.26635916
C 1.69478932 0.50210090 -0.26732380
C 1.22178953 1.37964278 0.89640709
H 1.34188160 0.84978156 1.84355039
O -0.22475252 1.64120707 0.71069941
H 1.79480222 2.30647875 0.89961233
C -0.65466895 2.96150475 0.56918867
C -0.10474974 3.85199495 -0.38003637
O 0.94030871 3.35659764 -1.15210260
C -0.62972838 5.13932065 -0.49507947
H -0.21664636 5.82929823 -1.21832745
C -1.69899429 5.54906150 0.30861234
H -2.09428614 6.55189615 0.19986531
C -2.24828452 4.66929881 1.23895458
H -3.07503245 4.97682120 1.86749103
C -1.71336063 3.38480684 1.36765346
H -2.11074093 2.67964948 2.08652543
C -3.00477286 -1.34005795 -1.55237925
C -1.95620029 -4.84465172 0.59664725
C 1.44330427 -5.55509670 1.05471651
H 0.98066598 -6.10689918 0.23912070
H 0.71601445 -5.42796803 1.86326679
H 2.32230566 -6.08044581 1.43156313
H -2.73451143 -4.12344464 0.35070904
H -1.65328033 -4.73886515 1.64432851
H -2.30053072 -5.86292824 0.40972777
H -3.13695738 -0.59222366 -0.76298002
H -3.97084098 -1.75979957 -1.83304676
H -2.53541718 -0.86941768 -2.42299522
C 1.56208176 4.25650905 -2.12795948
H 1.99236445 5.13724910 -1.63921061
H 0.84135268 4.57615503 -2.88859268
H 2.35177257 3.66495837 -2.59038307
O 3.13735166 0.39463213 -0.05091155
H 3.51914450 -0.06909010 -0.84439266
H 1.45671359 1.04924943 -1.18524217
end
#basis small
# * library 3-21G
#end
basis
* library 6-31+G*
end
#set "ao basis" large
dft
xc b3lyp
CONVERGENCE density 1e-8
CONVERGENCE energy 1e-8
GRID lebedev 90 14 ssf euler
MAXITER 60
semidirect filesize 5000000 memsize 200000000
end
driver
EPREC 1e-8
GRMS 0.000004
MAXITER 900
XYZ geomSteps
end
task dft optimize
and here is the corresponding part of the output:
WARNING : Found 9 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.82890E-07
Largest S eigenvalue : 9.55154E-06
!! The overlap matrix has 9 vectors deemed linearly dependent with
eigenvalues:
3.83D-07 1.03D-06 2.05D-06 2.71D-06 3.60D-06 4.79D-06 6.20D-06 8.02D-06
9.55D-06
!! nbf/nmo/basis-name mismatch
nbf= 500 nbf_file= 500
nmo= 491 nmo_file= 490
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
beta-O4-dimer in ccl4, initial structure from oBabel weighted conf search (MM1) - c2, geometry optimization B3LYP 6-31+G*
Load of old vectors failed. Forcing atomic density guess
I also tried restarting the calculation from the previous optimization in smaller basis set projecting to larger basis with the same result.
Do you have anybody idea why is this happening?
thank you
stanislav.
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