Dear all,
I am trying to calculate the frequency for a singlet excited state at TDDFT-PBE0/def2-SVP level of theory. However, after printing the CIS gradient, the following error message appears:
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
FileMan error: End of file reached prematurely reading (1795056) bytes in file FILE_KQ
ath: /scratch/1155882/qchem30527/1080.1
Please submit a crash report at Q-Chem Crash Reporter
The calculation involved a multistep job, in which the first step is the optimization of the excited state geometry and the second one is the frequencies calculation, the input is the following:
$molecule
0 1
C -2.41555061 0.92035922 -0.03909664
C -1.22647739 1.64196240 -0.11220827
C -2.44029418 -0.48274672 -0.01131923
N 0.00000874 0.94109103 -0.12597149
C 0.00000740 -0.47177134 -0.07127349
C -1.21633547 -1.15625642 -0.02660609
H -1.17126157 -2.24259128 0.03892887
C 1.21634852 -1.15625875 -0.02659510
C 1.22649565 1.64196138 -0.11221579
C -1.15942565 3.06071399 -0.11536478
N 0.00000903 3.71782316 -0.06420519
C -2.36347528 3.91987943 -0.14113938
C 1.15944467 3.06071463 -0.11539541
C 2.41556820 0.92035703 -0.03909350
C 2.44030927 -0.48275132 -0.01130146
H 1.17126967 -2.24259376 0.03894168
H 3.34383798 1.48293260 0.00637403
C 2.36349066 3.91988197 -0.14121898
H -3.34381916 1.48293450 0.00637369
C -2.38242610 5.05727697 0.68498517
C -3.46841324 5.91952032 0.69099353
C -4.53915263 5.65359623 -0.15823559
C -4.53969770 4.56024035 -1.01716514
C -3.44942303 3.69813142 -1.00672582
C 3.44943650 3.69809621 -1.00680025
C 4.53972051 4.56019444 -1.01726669
C 4.53918574 5.65358340 -0.15837817
C 3.46844212 5.91955174 0.69083199
C 2.38244931 5.05731573 0.68485917
H 1.52346903 5.25120353 1.32858342
N 5.69293318 6.56133002 -0.15865810
H 3.50744787 6.79646663 1.33749465
H 3.42470508 2.86450164 -1.71119928
H 5.38605390 4.41097188 -1.68823724
H -1.52344356 5.25113518 1.32871519
H -3.50741561 6.79640812 1.33769366
N -5.69288854 6.56135326 -0.15849140
H -5.38602832 4.41105351 -1.68814770
H -3.42469666 2.86456303 -1.71115544
O 6.61088270 6.29617248 -0.90326553
O 5.65187685 7.51311419 0.58894006
O -5.65203829 7.51283415 0.58950432
O -6.61098690 6.29601619 -0.90285001
N 3.65070491 -1.17879042 0.04082252
C 3.83166634 -2.49976347 -0.30062809
C 4.86890633 -0.66451510 0.42521237
N -3.65069263 -1.17878022 0.04078711
C -3.83166071 -2.49974357 -0.30069448
C -4.86889112 -0.66450327 0.42518186
C 5.82977909 -1.64994208 0.33253982
C 5.15975356 -2.83517078 -0.14325229
C -5.15975003 -2.83514525 -0.14332749
C -5.82976863 -1.64992284 0.33248889
H 4.96778325 0.34644081 0.81153555
C 7.25489383 -1.44270625 0.66406866
C 5.69992400 -4.18004967 -0.43042923
H 3.02385811 -3.09836623 -0.71285730
H -3.02385480 -3.09834104 -0.71293609
C -5.69993156 -4.18001315 -0.43053183
H -4.96776065 0.34644626 0.81152373
C -7.25488334 -1.44268685 0.66401620
C 7.93560704 -0.39186869 0.02704247
C 9.27444991 -0.12359167 0.29002398
C 9.96107842 -0.91518720 1.20807649
C 9.29318153 -1.94961957 1.85669974
C 7.94392339 -2.23356348 1.60950974
C -7.94391886 -2.23356469 1.60943403
C -9.29317649 -1.94962161 1.85662703
C -9.96106668 -0.91517027 1.20802624
C -9.27443165 -0.12355538 0.28999488
C -7.93558898 -0.39183151 0.02701224
H 7.39492935 0.21072521 -0.70768648
H 9.78016943 0.69719947 -0.22442686
H 11.01432012 -0.72230221 1.42689285
H 9.82797725 -2.55539184 2.59418981
C 7.27603004 -3.34302644 2.37090822
H -9.78014568 0.69725018 -0.22443851
H -7.39490521 0.21077773 -0.70769960
H -9.82797738 -2.55541039 2.59409989
H -11.01430844 -0.72228601 1.42684370
C -7.27603050 -3.34305266 2.37079994
C 6.74898284 -4.40244843 -1.34897196
C 7.17412735 -5.71940410 -1.56729425
C 6.58958517 -6.80112174 -0.91523150
C 5.54250251 -6.58143835 -0.02279412
C 5.10866743 -5.28101990 0.21115716
C -5.10867900 -5.28100316 0.21102458
C -5.54252819 -6.58141187 -0.02295281
C -6.58962224 -6.80106478 -0.91538536
C -7.17416111 -5.71932678 -1.56741689
C -6.74900137 -4.40238042 -1.34906809
C 7.39718247 -3.28375953 -2.11356956
H 7.98127351 -5.89648387 -2.28425099
H 6.94651681 -7.81535550 -1.11123061
H 5.06810160 -7.41917441 0.49430760
H 4.30260671 -5.09591288 0.92603262
H -4.30261008 -5.09591923 0.92589669
H -5.06813006 -7.41916436 0.49412503
H -6.94656564 -7.81529073 -1.11140420
H -7.98131711 -5.89638192 -2.28436871
C -7.39720210 -3.28366732 -2.11362950
H 6.70399875 -2.44537116 -2.26960021
H 7.74650661 -3.63530900 -3.09555625
H 8.27136578 -2.88168388 -1.57615233
H -7.74648548 -3.63517499 -3.09564581
H -6.70403477 -2.44525372 -2.26959472
H -8.27141313 -2.88164280 -1.57621932
H 7.73982211 -3.46847062 3.36035506
H 7.36344683 -4.30491787 1.84032857
H 6.20299623 -3.15155974 2.51225089
H -6.20299921 -3.15158527 2.51216317
H -7.36343471 -4.30492420 1.84018197
H -7.73983474 -3.46853676 3.36023585
$end
$rem
JOBTYPE opt
METHOD pbe0
BASIS def2-SVP
CIS_STATE_DERIV 1
CIS_SINGLETS true
CIS_TRIPLETS false
CIS_N_ROOTS 1
SYM_IGNORE true
XC_GRID 3
MEM_TOTAL 36000
$end
@@@
$molecule
read
$end
$rem
JOBTYPE freq
METHOD pbe0
BASIS def2-SVP
CIS_STATE_DERIV 1
CIS_SINGLETS true
CIS_TRIPLETS false
CIS_N_ROOTS 1
SYM_IGNORE true
XC_GRID 3
SAVE_VIBRONIC_PARAMS true
CPSCF_NSEG 10
MEM_TOTAL 36000
$end
I also tried to run just the frequency calculation (single-step job) on the optimized geometry, but I got the same error. The molecule has 113 atoms. I did the same calculation on a smaller molecule and I had no problems, so I do not know if it can be related to the size of the molecule.
Do you have some tips?
Thank you in advance,
Gaetano