Hi,
I was doing an dft optimization today and it failed. It says " dft optimize failed". Not sure what is wrong.
Here is the input file:
echo
start molecule
permanent_dir .
title "B-2 Geometry Optimization"
charge 0
geometry units angstroms print xyz autosym
C -11.27863 -3.08490 -0.62459
C -11.54669 -4.17301 0.21234
C -10.05984 -2.34445 -0.53629
C -9.04694 -2.68453 0.39126
C -9.40591 -3.77937 1.26779
C -10.61929 -4.50691 1.18773
H -11.98948 -2.87432 -1.42523
H -12.42562 -4.80110 0.05177
H -9.85623 -1.63013 -1.32787
H -10.75376 -5.42696 1.75800
N -7.61682 -2.68218 -0.09150
C -7.27019 -4.09234 -0.16953
C -7.44990 -4.86295 0.99548
O -8.37451 -4.45196 1.92597
C -6.72782 -4.66655 -1.29865
C -5.93721 -5.77255 -1.09882
C -5.89514 -6.39956 0.15637
C -6.74650 -6.02421 1.17903
H -6.81207 -6.59595 2.09556
H -5.30175 -6.07211 -1.92034
H -5.20012 -7.19700 0.36216
H -6.76147 -4.16152 -2.25921
C -6.40822 -1.80469 0.02844
C -6.07081 -0.69023 0.81971
C -4.61544 -0.13777 0.94976
C -3.49171 -0.70385 0.29219
C -3.96646 -1.63839 -0.64866
C -5.28394 -2.15782 -0.74294
H -5.33243 -2.92375 -1.49838
H -3.26431 -2.08082 -1.35834
H -6.85752 -0.17851 1.37705
H -4.50796 0.75840 1.56230
C -4.26686 -8.60588 -1.53979
C -4.32310 -9.53553 -0.49470
C -3.30278 -7.59658 -1.52760
C -2.37638 -7.54196 -0.49238
C -2.34389 -8.57428 0.46357
C -3.35249 -9.52916 0.51234
H -5.00789 -8.62728 -2.33539
H -5.11878 -10.27549 -0.48251
H -3.23899 -6.87243 -2.33611
H -3.34654 -10.29989 1.27490
N -1.24765 -6.68958 -0.60753
C -0.06301 -7.47477 -0.48489
C -0.03891 -8.46794 0.51534
O -1.19869 -8.74350 1.23774
C 0.93054 -7.46750 -1.46026
C 2.03421 -8.30986 -1.32783
C 2.13151 -9.16898 -0.22863
C 1.07849 -9.27434 0.68475
H 1.10942 -10.01137 1.47929
H 2.84355 -8.24261 -2.05076
H 3.02021 -9.78197 -0.10853
H 0.85313 -6.80443 -2.31549
C -1.25661 -5.29996 -0.24417
C -2.15133 -4.72505 0.67165
C -2.12574 -3.34172 0.92851
C -1.27827 -2.50374 0.17768
C -0.33874 -3.06775 -0.66782
C -0.33740 -4.44042 -0.85520
H 0.35454 -4.83281 -1.57632
H 0.34618 -2.43692 -1.22726
H -2.89829 -5.32823 1.18243
H -2.86153 -2.92424 1.61579
C 2.94309 -4.56257 -1.29639
C 3.09777 -5.40842 -0.18619
C 3.47308 -3.29783 -1.27931
C 4.21877 -2.93694 -0.16813
C 4.54535 -3.88603 0.83002
C 3.95204 -5.10694 0.85983
H 2.34310 -4.86308 -2.14971
H 2.54412 -6.31600 -0.09008
H 3.29721 -2.58657 -2.07970
H 4.12189 -5.81235 1.66578
N 4.62152 -1.57166 0.03593
C 6.06226 -1.63393 0.47769
C 6.46305 -2.78015 1.24121
O 5.47411 -3.57369 1.79683
C 7.07308 -1.13980 -0.38002
C 8.35810 -1.75906 -0.46696
C 8.68626 -2.88278 0.29672
C 7.74045 -3.38508 1.17631
H 7.93153 -4.32905 1.68673
H 9.08536 -1.41717 -1.20509
H 9.63260 -3.40697 0.14971
H 6.84523 -0.37006 -1.11105
C 3.42540 -0.76816 0.53586
C 2.56178 -1.24301 1.57117
C 1.09573 -1.00192 1.63604
C 0.38438 -0.24084 0.67565
C 1.28589 0.30566 -0.31094
C 2.73531 0.05319 -0.38155
H 3.26709 0.38873 -1.27393
H 0.85738 0.82095 -1.17468
H 2.97303 -1.95763 2.28708
H 0.54843 -1.57516 2.38239
P -1.51230 -0.61773 0.01531
O -1.42144 -0.20223 -1.45845
end
basis
* library 6-31G*
end
dft
xc b3lyp
mult 1
end
task dft optimize
Hope someone can help. Thanks!
Kaihong
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