Hi all,
I am trying to optimize a 10mer. My input file looks like the following:
start input
memory total 56000 mb
geometry noautoz
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H 7.48188469 -31.18200326 3.06605631
H 6.47108892 -27.63645485 0.91113434
H 3.45790948 -29.70077103 3.16514310
C 3.88979279 -27.53053437 1.54580646
C 5.00636803 -31.71593974 4.12407594
H 5.78091788 -32.48586246 4.17790192
H 4.07398389 -32.18361218 3.79337245
H 4.83743678 -31.34779303 5.14358618
C 8.56783944 -29.29829594 1.46172877
H 8.76710475 -30.05633311 0.68717054
H 9.28192221 -29.49218042 2.26454145
H 8.77766670 -28.31697663 1.03135321
C -0.52960725 -35.06879441 0.53845837
C 0.76531723 -34.55786692 0.89346111
C 1.07121876 -33.13283081 1.03897946
C 0.07597958 -32.11435372 0.83165584
C -1.21724315 -32.63619070 0.51865191
C -1.51671565 -34.04383935 0.35789045
N 2.34786548 -32.91469066 1.37967318
N 1.82506225 -35.33949387 1.12593165
S 3.09073512 -34.37067793 1.49613166
H 4.33676667 -26.53987913 1.44148966
N -2.79148236 -34.39743175 0.01917070
N -2.21720960 -31.72625691 0.36756384
C -3.72845994 -33.49086005 -0.13231072
C -3.43754438 -32.09812570 0.06491495
C -4.49676544 -31.03743422 -0.06865152
H -4.07974224 -30.06558990 0.19668207
H -5.35394943 -31.24625436 0.58172803
H -4.88132442 -30.98671135 -1.09464474
C -5.11312098 -33.95408556 -0.50388120
H -5.09115913 -35.01293468 -0.76427641
H -5.51229108 -33.38944832 -1.35304571
H -5.80835603 -33.81666753 0.33364358
C -0.80214911 -42.90478099 0.33405773
C -1.98558148 -42.24784441 -0.04470223
C -1.88130720 -40.85377406 -0.07987267
C -0.59730572 -40.40762252 0.30602938
S 0.48724653 -41.70420745 0.66600894
H -2.88254208 -42.80365011 -0.26227712
C -0.77366378 -36.48313707 0.39657140
C -1.96495516 -37.13160874 0.02662833
C -1.86415460 -38.52201307 0.00028143
C -0.58639235 -38.98979046 0.34958508
S 0.51105609 -37.70592773 0.70716983
H -2.84815636 -36.55784197 -0.20282629
C -2.74071479 -39.66973186 -0.31710132
C -5.62837090 -42.51826968 -2.41358930
C -6.95710150 -42.33570161 -2.01234956
C -7.36699328 -41.16316133 -1.35234058
C -6.37933446 -40.29398011 -0.89252783
C -5.02248242 -40.46406391 -1.24590229
C -4.65031659 -41.67247418 -1.87015458
H -7.72824514 -42.98831023 -2.40898563
H -6.66483159 -39.44410470 -0.28026325
H -3.61754712 -41.78629450 -2.19017933
C -4.04362707 -39.53650283 -0.66460661
C -5.21743846 -43.72322731 -3.22799333
H -6.03634312 -44.44174761 -3.32184760
H -4.35480958 -44.24063684 -2.79515248
H -4.93316847 -43.41083077 -4.23989728
C -8.81602002 -40.97960607 -0.95925252
H -9.13439904 -41.67003590 -0.16744212
H -9.46991307 -41.16458609 -1.81710595
H -8.99685225 -39.96352609 -0.59791208
C -0.21717808 -47.31359900 0.77338479
C -1.46068288 -46.71648697 0.37634754
C -1.66417524 -45.27463141 0.22182167
C -0.61122277 -44.32528164 0.46640272
C 0.62126891 -44.93050115 0.85813376
C 0.81728338 -46.35665773 1.02615939
N -2.91109500 -44.97094832 -0.16271231
N -2.56354220 -47.42427608 0.10620513
S -3.74545803 -46.37241801 -0.30576201
H -4.42532171 -38.51236287 -0.63843078
N 2.04221143 -46.79550314 1.44415347
N 1.66867306 -44.08852207 1.07555529
C 3.02386314 -45.95319635 1.66006118
C 2.83952034 -44.54222893 1.45077397
C 3.95786184 -43.55573568 1.65252385
H 3.62456624 -42.55781606 1.36678663
H 4.83595712 -43.82209302 1.05317900
H 4.28252859 -43.53069424 2.69977263
C 4.34882741 -46.50918006 2.11230089
H 4.23348727 -47.55594866 2.39634684
H 4.74918024 -45.95338785 2.96605600
H 5.08851187 -46.44701269 1.30398863
C -0.43805369 -55.14320675 0.55975708
C 0.77174062 -54.59648286 1.00686684
C 0.75510710 -53.20010812 1.13896023
C -0.48572831 -52.65168289 0.75816652
S -1.64068950 -53.84416050 0.28896954
H 1.62417130 -55.22645141 1.20210588
C -0.06342945 -48.74749446 0.87633201
C 1.07447642 -49.48406873 1.24193166
C 0.88844713 -50.86889590 1.19582615
C -0.40634529 -51.23274427 0.80130475
S -1.41311185 -49.87031849 0.48342671
H 1.98636035 -48.97818953 1.51521140
C 1.68458853 -52.08929978 1.45602250
C 4.32488959 -55.28218794 3.35097700
C 5.69851416 -55.06604724 3.16622271
C 6.17382861 -53.96573638 2.43413997
C 5.26585446 -52.97267260 2.06953309
C 3.87754310 -53.14675499 2.25304850
C 3.43207470 -54.28482100 2.94301850
H 6.38748394 -55.88342963 3.39202418
H 5.61630105 -52.10106340 1.52022877
H 2.38178294 -54.37390646 3.20138688
C 2.97961904 -52.05817117 1.85883827
C 3.82697212 -56.48052462 4.12571783
H 4.61431235 -57.23288637 4.22840076
H 2.98275926 -56.94462842 3.60288936
H 3.48296945 -56.21671687 5.13115617
C 7.64689689 -53.83084810 2.12486690
H 7.93495271 -54.50068460 1.30194229
H 8.27370549 -54.10794134 2.97716111
H 7.89950439 -52.81229878 1.81931739
C -1.25369824 -59.38377127 -0.30012151
C 0.00076827 -58.97219144 0.17829413
C 0.28218308 -57.56850084 0.48875183
C -0.71598464 -56.53962018 0.30612484
C -1.97499789 -57.01607204 -0.15868374
C -2.22871040 -58.41039489 -0.46033445
N 1.53286083 -57.38862041 0.93886189
N 1.04510593 -59.79311306 0.39852683
S 2.26480808 -58.85530264 0.95169459
H 3.43385015 -51.06772752 1.88502101
N -3.46599583 -58.80434720 -0.92505325
N -2.98440541 -56.11313569 -0.32811270
C -4.39892343 -57.90234136 -1.07660715
C -4.15627154 -56.50515863 -0.76005470
C -5.23798886 -55.47189911 -0.92157136
H -4.87057645 -54.50057422 -0.58942189
H -6.12921325 -55.73305804 -0.33889600
H -5.55662065 -55.39047212 -1.96795050
C -5.74235926 -58.35537539 -1.58392676
H -5.69764903 -59.42052029 -1.81400827
H -6.03787350 -57.80706741 -2.48537352
H -6.52435499 -58.18913532 -0.83342184
H -1.46243772 -60.41915655 -0.53592956
end
basis
C library 6-31G*
S library 6-31G*
H library 6-31G*
N library 6-31G*
end
dft
XC B3LYP
NOIO
NOPRINT
DIRECT
MAXITER 150
end
task dft optimize
The odd thing is that after ~40 steps, I get the following error:
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
3: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
-----------------------------
This is despite the fact that the energy, in general, appears to be converging. The energy appeared to be converged up to the tenths decimal place prior to the error message. In order to show this, I tried attaching the resulting output file, but it does not look like there is an option for this forum. Any ideas on what is going on and how I can fix this issue?
Cheers,
Zack
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