Confusing READT: END reading file error

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Kheirn
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Confusing READT: END reading file error

Post by Kheirn » 21 Apr 2018, 14:25

I'm trying to calculate transition dipole moments for varying lengths of streptocyanines with CAM-B3LYP and BHandHLYP using 6-31G*, but for some reason I end up getting this error on the 7 carbon length for both functionals:

READT: END reading file
/scratch/hforsb/DALTON_scratch_hforsb/c5cya_12480/RSP_SVEC UNIT 14

3C, 7C and 9C works fine. I also tried it with 6-31G** instead, but there the error showed up on 5C. I managed to run 6-31G without any errors.

This is the input I'm using:

**DALTON INPUT
.RUN RESPONSE
.DIRECT
**WAVE FUNCTIONS
.DFT
BHandHLYP
**RESPONSE
*QUADRATIC
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
3
*END OF INPUT

Any ideas of what could be causing this?
Attachments
c7cya.out
(86.71 KiB) Downloaded 41 times
Last edited by Kheirn on 21 Apr 2018, 14:41, edited 1 time in total.

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magnus
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Re: Confusing READT: END reading file error

Post by magnus » 21 Apr 2018, 14:41

Please attach the output file. Otherwise it is virtually impossible to help you.

Kheirn
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Country: Sweden

Re: Confusing READT: END reading file error

Post by Kheirn » 21 Apr 2018, 14:42

magnus wrote:
21 Apr 2018, 14:41
Please attach the output file. Otherwise it is virtually impossible to help you.
Fixed. Thought it was attached, but apparantly something happened.

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magnus
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Re: Confusing READT: END reading file error

Post by magnus » 21 Apr 2018, 15:06

I'm unable to reproduce your error. It seems to work fine with version 2016.2. There have been several bugfixes since the version you are using, including at least one that could be related to your error, so I suggest that you update your installation to the latest released version and try again.

xiongyan21
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Re: Confusing READT: END reading file error

Post by xiongyan21 » 01 May 2018, 17:33

That is for sure, i.e., with DALTON2016.2 the calculation based on the original input can finish.
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************

This is output from DALTON release Dalton2016.2 (2016)
( Web site: http://daltonprogram.org )

----------------------------------------------------------------------------

NOTE:

Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.

The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.

See the home page "http://daltonprogram.org" for further information.

If results obtained with this code are published,
the appropriate citations would be both of:

K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)

and

Dalton, a Molecular Electronic Structure Program,
Release Dalton2016.2 (2016), see http://daltonprogram.org
----------------------------------------------------------------------------

Authors in alphabetical order (major contribution(s) in parenthesis):

Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------

Date and time (Darwin) : Tue May 1 23:29:22 2018
Host name :
* Work memory size : 1536000000 = 11.444 gigabytes.




Compilation information
-----------------------

Who compiled | root
Host |
System | Darwin-17.3.0
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | ON
Fortran compiler | /usr/local/bin/mpif90
Fortran compiler version | GNU Fortran (Homebrew GCC 7.2.0) 7.2.0
C compiler | /usr/local/bin/mpicc
C compiler version | Apple LLVM version 9.0.0 (clang-900.0.39.2)
C++ compiler | /usr/local/bin/mpicxx
C++ compiler version | unknown
BLAS | /usr/lib/libblas.dylib
LAPACK | /usr/lib/liblapack.dylib
Static linking | OFF
Last Git revision | 7db4647eac203e51aae7da3cbc289f55146b30e9
Configuration time | 2018-01-13 20:10:21.016832

* MPI run using 3 processes.


Content of the .dal input file
----------------------------------

**DALTON INPUT
.RUN RESPONSE
.DIRECT
**WAVE FUNCTIONS
.DFT
Camb3lyp
**RESPONSE
*QUADRATIC
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
3
*END OF INPUT


Content of the .mol file
----------------------------

BASIS
6-31G*
C5 cyanine
Geometry optimized with QCHEM
Atomtypes=3 Charge=1 Nosymmetry Angstrom
Charge=6.0 Atoms=11
C 3.62208434 0.50192124 -0.00001151
C 2.47434242 -0.27582578 0.00002674
C 1.21497505 0.31761011 -0.00000065
C 6.00042951 0.99827490 0.00004741
C 5.18501511 -1.35919181 0.00000514
C -0.00000000 -0.35303452 0.00002794
C -1.21497503 0.31761022 -0.00000500
C -2.47434234 -0.27582567 0.00001592
C -3.62208432 0.50192131 -0.00001822
C -6.00042955 0.99827469 0.00000754
C -5.18501477 -1.35919194 -0.00000935
Charge=1.0 Atoms=19
H 3.51422394 1.58011291 -0.00003653
H 2.54739750 -1.35459899 0.00008432
H 1.17851658 1.40412698 -0.00005002
H 6.61705253 0.84276419 0.88622152
H 6.61726947 0.84261573 -0.88594595
H 5.63393524 2.02109490 -0.00008385
H 4.77576341 -1.84225641 0.88816198
H 4.77541404 -1.84235639 -0.88793287
H 6.26285167 -1.48602845 -0.00020399
H -0.00000015 -1.43747152 0.00007364
H -1.17851648 1.40412708 -0.00005204
H -2.54739743 -1.35459888 0.00006930
H -3.51422394 1.58011298 -0.00004136
H -5.63393542 2.02109474 0.00007574
H -6.61714484 0.84273908 -0.88609637
H -6.61717718 0.84264013 0.88607110
H -6.26285130 -1.48602874 -0.00024325
H -4.77539573 -1.84234934 -0.88794301
H -4.77578084 -1.84226349 0.88815184
Charge=7.0 Atoms=2
N 4.87421465 0.06888737 -0.00002686
N -4.87421453 0.06888732 -0.00002023
...

B and C excitation energies, moment: Total CPU time used in RESPONSE: 46 minutes 47 seconds
Total wall time used in RESPONSE: 46 minutes 51 seconds


.-------------------------------------------.
| End of Dynamic Property Section (RESPONS) |
`-------------------------------------------'

Total CPU time used in DALTON: 56 minutes 50 seconds
Total wall time used in DALTON: 56 minutes 59 seconds


Date and time (Darwin) : Wed May 2 00:26:20 2018
Host name :

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