8368 lines
335 KiB
Plaintext
8368 lines
335 KiB
Plaintext
|
||
|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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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,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
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,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
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)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
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)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
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)
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||
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)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
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)
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||
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)
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||
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)
|
||
--------------------------------------------------------------------------------
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||
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Date and time (Linux) : Wed Jan 22 19:40:23 2020
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Host name : nazare076.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 3.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
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||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.09804650 Isotope 1
|
||
1 : 0.00000000 0.00000000 -3.40195350 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.360345 0.000000 1.000000 0.000000
|
||
IC 3.360345 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 150395.00 MHz ( 5.016637 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 4.857142857143 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.73516293 -4.41034397 -14.71132396
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120098 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.72 seconds
|
||
Total CPU time used in HERMIT: 2.02 seconds
|
||
Total wall time used in HERMIT: 0.52 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
|
||
-0.347397 -0.222224 -0.197849 -0.021874
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:40:24 2020
|
||
Host name : nazare076.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.78 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -459.953416071 1.40D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004270
|
||
@ MULPOP H 0.07; Cl -0.07;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.013898372 2.68D-01 -6.05D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999656
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.017986156 8.51D-02 -4.09D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001220
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.018455741 1.90D-02 -4.70D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000746
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.018524956 5.97D-03 -6.92D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000778
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.018533104 1.66D-03 -8.15D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000788
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.018533583 2.45D-04 -4.79D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000790
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.018533590 5.62D-05 -7.74D-09 5 2 2 0
|
||
Virial theorem: -V/T = 2.000789
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.018533591 1.17D-05 -3.83D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000790
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.018533591 1.52D-06 -1.81D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000790
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.018533591 3.77D-07 -2.84D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.018533590864 3.77D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86104394 -10.58042178 -8.04689984 -1.05897521 -0.51186476
|
||
-0.01069539 0.23273053 0.25134595 0.35323668 0.52750182
|
||
0.59642267 0.91619581 0.93434991 1.13608272 1.35206867
|
||
1.44756508 1.48019295 1.52547295 1.89199083 2.09453145
|
||
2.23261028 2.28988393 2.43204281 3.06093248 3.14755197
|
||
|
||
2 B1 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
|
||
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
|
||
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
|
||
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
|
||
6.38813685 8.36317835
|
||
|
||
3 B2 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
|
||
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
|
||
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
|
||
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
|
||
6.38813685 8.36317835
|
||
|
||
4 A2 0.52750182 1.48019295 1.52547295 2.09453145 3.92664259
|
||
3.95036378 4.01991755 4.29648837 6.04529696 8.06373973
|
||
8.71692385
|
||
|
||
E(LUMO) : -0.01069539 au (symmetry 1)
|
||
- E(HOMO) : -0.46520672 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.45451133 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.305 0.330
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.018533590864
|
||
@ Nuclear repulsion: 4.857142857143
|
||
@ Electronic energy: -464.875676448007
|
||
|
||
@ Final gradient norm: 0.000000377017
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:40:24 2020
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0002 -0.0002 0.1245 0.5708 0.6958 0.0917
|
||
2 H :s 0.0000 -0.0000 0.0000 -0.0044 -0.0197 0.0062 -0.2288
|
||
3 H :s -0.0000 0.0001 -0.0001 -0.0248 -0.0257 -0.2719 2.1747
|
||
4 H :s -0.0000 0.0001 -0.0000 -0.0271 -0.0419 0.7810 -1.8171
|
||
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0090 -0.0545
|
||
6 H :pz -0.0000 -0.0000 -0.0003 0.0140 0.0037 -0.0504 0.1975
|
||
7 H :pz -0.0000 0.0000 -0.0002 0.0077 0.0301 -0.0031 -0.1077
|
||
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
|
||
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
|
||
10 H :dzz -0.0000 -0.0000 -0.0000 0.0003 0.0006 0.0021 -0.0103
|
||
11 H :dxx 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
|
||
12 H :dyy 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
|
||
13 H :dzz -0.0000 0.0000 -0.0001 0.0026 0.0031 0.0204 -0.1311
|
||
14 H :fxxz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
|
||
15 H :fyyz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
|
||
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0045 -0.0202
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0059
|
||
18 Cl :s 0.0025 -1.0030 0.0014 -0.0003 -0.0061 -0.0066 -0.1000
|
||
19 Cl :s 0.0065 -0.0086 -0.0073 0.9779 -0.1605 -0.1984 -0.1698
|
||
20 Cl :s 0.0011 0.0093 -0.0009 0.0148 0.0030 0.0472 1.9057
|
||
21 Cl :s -0.0034 -0.0167 0.0011 -0.0319 0.0054 0.1882 -1.5177
|
||
22 Cl :s -0.0015 0.0008 0.0020 0.0006 -0.0717 -0.7731 -3.3933
|
||
23 Cl :pz -0.0020 -0.0042 0.9876 -0.0015 0.0080 -0.0815 0.0816
|
||
24 Cl :pz -0.0066 -0.0242 -0.0393 -0.0108 -0.7024 0.2998 0.5024
|
||
25 Cl :pz 0.0038 0.0154 0.0257 0.0139 0.0120 0.3751 -0.3713
|
||
26 Cl :pz 0.0040 0.0153 0.0256 -0.0167 -0.0417 -0.6152 0.6529
|
||
27 Cl :pz 0.0015 0.0055 0.0082 0.0025 0.0113 0.5230 -0.3934
|
||
28 Cl :dxx -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
|
||
29 Cl :dyy -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
|
||
30 Cl :dzz -0.0006 -0.0003 -0.0010 0.0013 0.0143 0.0161 0.0776
|
||
31 Cl :dxx -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
|
||
32 Cl :dyy -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
|
||
33 Cl :dzz -0.0000 0.0051 0.0054 -0.0004 -0.0113 -0.0110 0.2549
|
||
34 Cl :dxx -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
|
||
35 Cl :dyy -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
|
||
36 Cl :dzz -0.0001 0.0009 0.0002 0.0031 0.0270 0.0804 0.7996
|
||
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
|
||
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
|
||
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0005 0.0832 -0.0808
|
||
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
|
||
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0023 -0.0028 0.0299
|
||
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
|
||
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
|
||
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
|
||
48 Cl :g500 -0.0000 -0.0002 -0.0005 0.0006 0.0029 0.0042 0.0151
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.0369 -0.1844 0.0000 -0.1293 -0.9188 0.1392 2.4453
|
||
2 H :s 0.1405 -0.0422 -0.0000 -0.1525 -0.0112 0.0030 1.4599
|
||
3 H :s -1.1961 0.1198 -0.0000 1.3512 0.1730 0.0545 -6.8503
|
||
4 H :s 1.2787 1.8153 -0.0000 -0.6510 -1.5287 -0.6516 0.1253
|
||
5 H :pz -0.0055 0.1474 0.0000 -0.4379 -0.7615 -0.0545 -0.2476
|
||
6 H :pz 0.0096 -0.5516 -0.0000 1.5709 2.8397 0.2022 0.9653
|
||
7 H :pz -0.1068 0.4839 0.0000 -0.9692 -2.5701 -0.1079 -1.0692
|
||
8 H :dxx 0.0044 0.0006 0.0013 -0.0050 -0.0110 0.0029 0.0271
|
||
9 H :dyy 0.0044 0.0006 -0.0013 -0.0050 -0.0110 0.0029 0.0271
|
||
10 H :dzz 0.0066 -0.0009 0.0000 -0.0084 -0.0016 -0.0006 0.0345
|
||
11 H :dxx 0.0741 -0.0140 -0.0079 -0.0836 -0.0522 0.0049 0.5560
|
||
12 H :dyy 0.0741 -0.0140 0.0079 -0.0836 -0.0522 0.0049 0.5560
|
||
13 H :dzz 0.0563 0.0363 0.0000 -0.0409 -0.1341 0.0241 0.4893
|
||
14 H :fxxz -0.0017 0.0535 0.0000 -0.1620 -0.2770 -0.0162 -0.0829
|
||
15 H :fyyz -0.0017 0.0535 -0.0000 -0.1620 -0.2770 -0.0162 -0.0829
|
||
16 H :fzzz -0.0015 0.0590 0.0000 -0.1601 -0.2873 -0.0216 -0.0965
|
||
17 Cl :s -0.0115 -0.0059 -0.0000 -0.0018 0.0002 0.0319 0.0020
|
||
18 Cl :s -0.1927 -0.1020 -0.0000 -0.0293 0.0081 0.6104 0.0380
|
||
19 Cl :s -0.2328 -0.1346 -0.0000 -0.0305 0.0393 2.3188 0.1340
|
||
20 Cl :s 3.9017 2.2674 -0.0000 0.6899 -0.3593 -12.1236 -0.8730
|
||
21 Cl :s -1.7862 -0.0539 0.0000 -0.7071 -1.8969 13.4037 0.8178
|
||
22 Cl :s -10.3747 -8.3649 0.0000 -0.7808 5.9194 16.3842 1.8139
|
||
23 Cl :pz 0.3630 -1.0584 -0.0000 -0.5047 0.3483 -0.2969 0.9967
|
||
24 Cl :pz 1.3992 -4.0978 -0.0000 -1.8771 0.8284 -0.8907 3.1142
|
||
25 Cl :pz -1.7641 4.6454 0.0000 2.2642 -2.5380 1.8033 -5.4744
|
||
26 Cl :pz 3.1109 -7.4979 0.0000 -3.7631 5.3627 -3.5316 9.8370
|
||
27 Cl :pz -0.9213 3.8818 0.0000 1.1042 -2.2097 0.1180 -2.2232
|
||
28 Cl :dxx 0.1146 0.0457 -0.0685 0.0663 -0.0362 -0.3215 -0.0402
|
||
29 Cl :dyy 0.1146 0.0457 0.0685 0.0663 -0.0362 -0.3215 -0.0402
|
||
30 Cl :dzz 0.1040 0.0932 0.0000 -0.0806 0.0435 -0.2747 0.0166
|
||
31 Cl :dxx 0.5201 0.3246 -0.0532 0.0744 -0.0708 -1.6302 -0.0797
|
||
32 Cl :dyy 0.5201 0.3246 0.0532 0.0744 -0.0708 -1.6302 -0.0797
|
||
33 Cl :dzz 0.5199 0.2657 -0.0000 0.1507 0.0071 -1.6832 -0.1977
|
||
34 Cl :dxx 1.7778 1.2767 -0.4865 0.4204 -0.9435 -3.9401 -0.3627
|
||
35 Cl :dyy 1.7778 1.2767 0.4865 0.4204 -0.9435 -3.9401 -0.3627
|
||
36 Cl :dzz 1.7902 1.1342 0.0000 -0.1867 0.2776 -3.9024 0.1395
|
||
37 Cl :fxxz -0.0125 0.0215 -0.0001 0.0070 -0.0339 0.0155 -0.0453
|
||
38 Cl :fyyz -0.0125 0.0215 0.0001 0.0070 -0.0339 0.0155 -0.0453
|
||
39 Cl :fzzz -0.0069 0.0086 -0.0000 0.0055 -0.0169 0.0137 -0.0256
|
||
40 Cl :fxxz -0.4036 0.9712 0.0030 0.4975 -0.6935 0.4735 -1.2679
|
||
41 Cl :fyyz -0.4036 0.9712 -0.0030 0.4975 -0.6935 0.4735 -1.2679
|
||
42 Cl :fzzz -0.4239 1.0215 -0.0000 0.4956 -0.7577 0.4773 -1.4633
|
||
43 Cl :g500 0.0302 0.0128 0.0084 0.0073 0.0019 -0.0886 -0.0120
|
||
44 Cl :g500 0.0605 0.0257 -0.0000 0.0146 0.0037 -0.1772 -0.0239
|
||
45 Cl :g500 0.0594 0.0413 0.0071 0.0118 -0.0176 -0.1652 -0.0122
|
||
46 Cl :g500 0.0302 0.0128 -0.0084 0.0073 0.0019 -0.0886 -0.0120
|
||
47 Cl :g500 0.0594 0.0413 -0.0071 0.0118 -0.0176 -0.1652 -0.0122
|
||
48 Cl :g500 0.0299 0.0257 0.0000 -0.0032 -0.0144 -0.0776 0.0080
|
||
|
||
Orbital 15
|
||
1 H :s -0.6995
|
||
2 H :s -0.6954
|
||
3 H :s 3.3953
|
||
4 H :s -0.6690
|
||
5 H :pz 0.5648
|
||
6 H :pz -2.1357
|
||
7 H :pz 1.4591
|
||
11 H :dxx -0.2012
|
||
12 H :dyy -0.2012
|
||
13 H :dzz -0.3542
|
||
14 H :fxxz 0.2068
|
||
15 H :fyyz 0.2068
|
||
16 H :fzzz 0.2007
|
||
18 Cl :s 0.1151
|
||
19 Cl :s 0.4716
|
||
20 Cl :s -3.1579
|
||
21 Cl :s 3.3803
|
||
22 Cl :s 4.2590
|
||
23 Cl :pz 3.2848
|
||
24 Cl :pz 10.7085
|
||
25 Cl :pz -15.6016
|
||
26 Cl :pz 25.6458
|
||
27 Cl :pz -4.7287
|
||
28 Cl :dxx 0.0185
|
||
29 Cl :dyy 0.0185
|
||
30 Cl :dzz -0.2199
|
||
31 Cl :dxx -0.5441
|
||
32 Cl :dyy -0.5441
|
||
33 Cl :dzz -0.2593
|
||
34 Cl :dxx -1.0721
|
||
35 Cl :dyy -1.0721
|
||
36 Cl :dzz -1.2382
|
||
37 Cl :fxxz -0.0726
|
||
38 Cl :fyyz -0.0726
|
||
39 Cl :fzzz -0.0480
|
||
40 Cl :fxxz -3.3989
|
||
41 Cl :fyyz -3.3989
|
||
42 Cl :fzzz -3.5323
|
||
45 Cl :g500 -0.0644
|
||
47 Cl :g500 -0.0644
|
||
48 Cl :g500 -0.0605
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
|
||
2 H :px -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
|
||
3 H :px -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
|
||
4 H :dxz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
|
||
5 H :dxz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
|
||
6 H :fxxx 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
|
||
7 H :fxyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
|
||
8 H :fxzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
|
||
9 Cl :px -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
|
||
10 Cl :px -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
|
||
11 Cl :px 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
|
||
12 Cl :px 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
|
||
13 Cl :px 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
|
||
14 Cl :dxz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
|
||
15 Cl :dxz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
|
||
16 Cl :dxz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
|
||
17 Cl :fxxx -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
|
||
18 Cl :fxyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
|
||
19 Cl :fxzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
|
||
20 Cl :fxxx -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
|
||
21 Cl :fxyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
|
||
22 Cl :fxzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
|
||
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
|
||
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
|
||
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.4958 -2.1937 0.0048 0.3671
|
||
2 H :px -0.0000 1.8956 8.3560 -0.0332 -1.4108
|
||
3 H :px -0.0000 -0.7666 -1.6795 -0.0502 0.7722
|
||
4 H :dxz 0.0000 -0.0297 0.0041 0.0090 -0.1304
|
||
5 H :dxz -0.0000 0.2332 -0.0541 -0.1037 1.1557
|
||
6 H :fxxx -0.0006 -0.1833 -0.8346 0.0009 0.1386
|
||
7 H :fxyy 0.0018 -0.1833 -0.8346 0.0009 0.1386
|
||
8 H :fxzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
|
||
9 Cl :px 0.0000 -0.2824 -0.3035 1.0322 -0.3228
|
||
10 Cl :px 0.0000 -0.9693 -0.9698 4.7505 -0.9447
|
||
11 Cl :px -0.0000 1.3673 1.3340 -11.5211 0.7020
|
||
12 Cl :px 0.0000 -2.3170 -1.9680 30.9589 0.4137
|
||
13 Cl :px -0.0000 0.5984 0.6182 -2.7626 0.1302
|
||
14 Cl :dxz -0.0000 0.5833 0.0748 0.0162 -0.1039
|
||
15 Cl :dxz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
|
||
16 Cl :dxz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
|
||
17 Cl :fxxx 0.0216 0.0157 -0.0008 -0.1837 -0.0173
|
||
18 Cl :fxyy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
|
||
19 Cl :fxzz -0.0000 -0.0309 0.0181 -0.1831 -0.0006
|
||
20 Cl :fxxx -0.2167 0.2008 0.3163 -4.2332 0.0563
|
||
21 Cl :fxyy 0.6501 0.2008 0.3163 -4.2332 0.0563
|
||
22 Cl :fxzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
|
||
23 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
|
||
24 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
|
||
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
|
||
2 H :py -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
|
||
3 H :py -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
|
||
4 H :dyz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
|
||
5 H :dyz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
|
||
6 H :fxxy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
|
||
7 H :fyyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
|
||
8 H :fyzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
|
||
9 Cl :py -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
|
||
10 Cl :py -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
|
||
11 Cl :py 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
|
||
12 Cl :py 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
|
||
13 Cl :py 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
|
||
14 Cl :dyz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
|
||
15 Cl :dyz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
|
||
16 Cl :dyz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
|
||
17 Cl :fxxy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
|
||
18 Cl :fyyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
|
||
19 Cl :fyzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
|
||
20 Cl :fxxy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
|
||
21 Cl :fyyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
|
||
22 Cl :fyzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
|
||
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
|
||
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
|
||
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.4958 -2.1937 0.0048 0.3671
|
||
2 H :py -0.0000 1.8956 8.3560 -0.0332 -1.4108
|
||
3 H :py -0.0000 -0.7666 -1.6795 -0.0502 0.7722
|
||
4 H :dyz 0.0000 -0.0297 0.0041 0.0090 -0.1304
|
||
5 H :dyz -0.0000 0.2332 -0.0541 -0.1037 1.1557
|
||
6 H :fxxy 0.0018 -0.1833 -0.8346 0.0009 0.1386
|
||
7 H :fyyy -0.0006 -0.1833 -0.8346 0.0009 0.1386
|
||
8 H :fyzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
|
||
9 Cl :py 0.0000 -0.2824 -0.3035 1.0322 -0.3228
|
||
10 Cl :py 0.0000 -0.9693 -0.9698 4.7505 -0.9447
|
||
11 Cl :py -0.0000 1.3673 1.3340 -11.5211 0.7020
|
||
12 Cl :py -0.0000 -2.3170 -1.9680 30.9589 0.4137
|
||
13 Cl :py -0.0000 0.5984 0.6182 -2.7626 0.1302
|
||
14 Cl :dyz -0.0000 0.5833 0.0748 0.0162 -0.1039
|
||
15 Cl :dyz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
|
||
16 Cl :dyz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
|
||
17 Cl :fxxy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
|
||
18 Cl :fyyy 0.0216 0.0157 -0.0008 -0.1837 -0.0173
|
||
19 Cl :fyzz 0.0000 -0.0309 0.0181 -0.1831 -0.0006
|
||
20 Cl :fxxy 0.6501 0.2008 0.3163 -4.2332 0.0563
|
||
21 Cl :fyyy -0.2167 0.2008 0.3163 -4.2332 0.0563
|
||
22 Cl :fyzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
|
||
23 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
|
||
24 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
|
||
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0027 -0.0159 0.0343 -0.1384 -0.0038 -0.0000 0.0004
|
||
2 H :dxy 0.0159 0.1040 -0.2254 1.0530 -0.1011 0.0000 0.0395
|
||
3 H :fxyz -0.0001 -0.0005 -0.0084 -0.0090 0.0782 0.0000 -0.0059
|
||
4 Cl :dxy 0.1370 -0.9051 -0.1810 0.0902 -0.0566 0.0000 -0.3791
|
||
5 Cl :dxy 0.1064 1.5763 0.3264 -0.1570 -0.2932 -0.0000 -2.4522
|
||
6 Cl :dxy 0.9730 0.9877 0.2284 -0.1862 -0.0661 0.0000 -0.6158
|
||
7 Cl :fxyz 0.0002 0.0209 -0.1010 -0.0037 -0.0490 0.0000 0.0444
|
||
8 Cl :fxyz -0.0061 -0.1718 0.9939 0.3380 0.0195 -0.0000 -0.0182
|
||
9 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 -0.2887 0.4394
|
||
10 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 0.2887 0.4394
|
||
11 Cl :g500 -0.0142 -0.2930 -0.0661 0.0623 0.6957 0.0000 0.3447
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0035 0.0161 -1.2284
|
||
2 H :dxy -0.0860 0.0277 0.6167
|
||
3 H :fxyz 0.0522 0.9995 0.0210
|
||
4 Cl :dxy 0.0167 0.0050 0.0046
|
||
5 Cl :dxy 0.0602 -0.0125 -0.0328
|
||
6 Cl :dxy 0.0269 -0.0503 -0.0537
|
||
7 Cl :fxyz 1.2613 -0.1120 -0.0461
|
||
8 Cl :fxyz -0.7021 0.1393 0.0764
|
||
9 Cl :g500 -0.0160 0.0176 0.0124
|
||
10 Cl :g500 -0.0160 0.0176 0.0124
|
||
11 Cl :g500 0.0116 -0.0751 -0.0216
|
||
|
||
Total CPU time used in SIRIUS : 1.38 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:40:24 2020
|
||
Host name : nazare076.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.3815907873660080
|
||
Iter. 1: Coupled cluster CC2 energy : -460.3815420840462025
|
||
Iter. 2: Coupled cluster CC2 energy : -460.3835331138046740
|
||
Iter. 3: Coupled cluster CC2 energy : -460.3838275848662533
|
||
Iter. 4: Coupled cluster CC2 energy : -460.3837842125811335
|
||
Iter. 5: Coupled cluster CC2 energy : -460.3837798006524622
|
||
Iter. 6: Coupled cluster CC2 energy : -460.3837838683344899
|
||
Iter. 7: Coupled cluster CC2 energy : -460.3837841557692059
|
||
Iter. 8: Coupled cluster CC2 energy : -460.3837839889280303
|
||
Iter. 9: Coupled cluster CC2 energy : -460.3837840117063251
|
||
Iter. 10: Coupled cluster CC2 energy : -460.3837840054650314
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.383784005465
|
||
Final 2-norm of the CC vector function: 4.47448063D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
|
||
Total MP2 energy: -460.3815907874
|
||
|
||
Total CC2 energy: -460.3837840055
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.175
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3118482937 8.4858237345
|
||
2 0.5090699905 13.8524991024
|
||
3 0.5448539942 14.8262313738
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.071935711785898
|
||
@@ 1 2 -459.874714014922290
|
||
@@ 1 3 -459.838930011291950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6305 %
|
||
|
||
Double Excitation Contribution : 3.3695 %
|
||
|
||
||T1||/||T2|| : 5.3552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.949486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.075159 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.053674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.196602
|
||
|
||
Printed all double excitations greater than 0.036712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1190 %
|
||
|
||
Double Excitation Contribution : 3.8810 %
|
||
|
||
||T1||/||T2|| : 4.9766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.791769 |
|
||
| 1 1 | 3 5 | 175 | | 0.326166 |
|
||
| 2 2 | 1 2 | 239 | | 0.278252 |
|
||
| 3 3 | 1 2 | 285 | | 0.278252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.048900 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.059152 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044325 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.196081
|
||
|
||
Printed all double excitations greater than 0.039400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0508 %
|
||
|
||
Double Excitation Contribution : 3.9492 %
|
||
|
||
||T1||/||T2|| : 4.9317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.429342 |
|
||
| 1 1 | 3 5 | 175 | | 0.525640 |
|
||
| 1 1 | 4 5 | 176 | | -0.222464 |
|
||
| 2 2 | 1 2 | 239 | | 0.414763 |
|
||
| 2 2 | 2 2 | 240 | | 0.200571 |
|
||
| 3 3 | 1 2 | 285 | | 0.414763 |
|
||
| 3 3 | 2 2 | 286 | | 0.200571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.071456 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.049285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039745
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.175
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1349629687 3.6725291968
|
||
2 0.4590642606 12.4917739723
|
||
3 0.4876989875 13.2709645289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.248821036715242
|
||
@@ 1 2 -459.924719744862671
|
||
@@ 1 3 -459.896085017919916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 0.3493 %
|
||
|
||
||T1||/||T2|| : 14.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.957814 |
|
||
| 1 1 | 2 5 | 174 | | 0.220801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.013760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4243 % / 0.6813 %
|
||
|
||
||T1||/||T2|| : 9.4576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665875 |
|
||
| 3 3 | 1 2 | 285 | | 0.665875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023733 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031650 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.023733 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031650 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 0.5912 %
|
||
|
||
||T1||/||T2|| : 11.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.926393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.019914 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.020668 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.019330 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.019330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9272
|
||
|
||
|
||
Printed all single excitations greater than 0.199185
|
||
|
||
|
||
Printed all double excitations greater than 0.018032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1403639138 3.8194963878
|
||
2 0.4214374917 11.4678975075
|
||
3 0.4571308260 12.4391625394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.243420091659232
|
||
@@ 2 2 -459.962346513753232
|
||
@@ 2 3 -459.926653179507070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1479 %
|
||
|
||
Double Excitation Contribution : 5.8521 %
|
||
|
||
||T1||/||T2|| : 4.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.952238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160240 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.058579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7324 %
|
||
|
||
Double Excitation Contribution : 5.2676 %
|
||
|
||
||T1||/||T2|| : 4.2408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.919614 |
|
||
| 1 2 | 3 2 | 161 | | 0.251142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.057122 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.129495 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.079450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9416 %
|
||
|
||
Double Excitation Contribution : 5.0584 %
|
||
|
||
||T1||/||T2|| : 4.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.214384 |
|
||
| 1 2 | 3 2 | 161 | | 0.940367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.094223 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073257 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.079293 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194876
|
||
|
||
Printed all double excitations greater than 0.044982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1244435418 3.3862810295
|
||
2 0.4075986933 11.0913246455
|
||
3 0.4494453178 12.2300292233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.259340463625165
|
||
@@ 2 2 -459.976185312214227
|
||
@@ 2 3 -459.934338687692502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2281 % / 1.1699 %
|
||
|
||
||T1||/||T2|| : 8.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.969850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066887 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027654 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4705 % / 1.0416 %
|
||
|
||
||T1||/||T2|| : 8.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.884586 |
|
||
| 1 2 | 3 2 | 161 | | 0.378112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026428 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.046801 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.057137 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6360 % / 1.2706 %
|
||
|
||
||T1||/||T2|| : 7.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.331214 |
|
||
| 1 2 | 3 2 | 161 | | 0.911276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.039260 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.047433 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031684 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.043680 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.046425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198084
|
||
|
||
|
||
Printed all double excitations greater than 0.027616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1403639138 3.8194963878
|
||
2 0.4214374917 11.4678975075
|
||
3 0.4571308260 12.4391625394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.243420091659232
|
||
@@ 3 2 -459.962346513753232
|
||
@@ 3 3 -459.926653179507014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1479 %
|
||
|
||
Double Excitation Contribution : 5.8521 %
|
||
|
||
||T1||/||T2|| : 4.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.952238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160240 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.058579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7324 %
|
||
|
||
Double Excitation Contribution : 5.2676 %
|
||
|
||
||T1||/||T2|| : 4.2408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.919614 |
|
||
| 1 3 | 3 2 | 183 | | 0.251142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.057122 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.079450 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.129495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9416 %
|
||
|
||
Double Excitation Contribution : 5.0584 %
|
||
|
||
||T1||/||T2|| : 4.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.214384 |
|
||
| 1 3 | 3 2 | 183 | | 0.940367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.094223 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.079293 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056769 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194876
|
||
|
||
Printed all double excitations greater than 0.044982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1244435418 3.3862810295
|
||
2 0.4075986933 11.0913246455
|
||
3 0.4494453178 12.2300292233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.259340463625165
|
||
@@ 3 2 -459.976185312214227
|
||
@@ 3 3 -459.934338687692502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2281 % / 1.1699 %
|
||
|
||
||T1||/||T2|| : 8.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.969850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025838 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066887 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4705 % / 1.0416 %
|
||
|
||
||T1||/||T2|| : 8.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.884586 |
|
||
| 1 3 | 3 2 | 183 | | 0.378112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026428 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026635 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.046801 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.057137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6360 % / 1.2706 %
|
||
|
||
||T1||/||T2|| : 7.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.331214 |
|
||
| 1 3 | 3 2 | 183 | | 0.911276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.039260 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.047433 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.043680 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.046425 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198084
|
||
|
||
|
||
Printed all double excitations greater than 0.027616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4906396500 13.3509840236
|
||
2 0.4927041137 13.4071609392
|
||
3 0.5491613657 14.9434409166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.893144355508468
|
||
@@ 4 2 -459.891079891782965
|
||
@@ 4 3 -459.834622639719953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7893 %
|
||
|
||
Double Excitation Contribution : 4.2107 %
|
||
|
||
||T1||/||T2|| : 4.7696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670657 |
|
||
| 3 2 | 1 2 | 79 | | 0.670631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064695 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050320 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043562 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064698 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043563 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195744
|
||
|
||
Printed all double excitations greater than 0.041040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9056 %
|
||
|
||
Double Excitation Contribution : 4.0944 %
|
||
|
||
||T1||/||T2|| : 4.8398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.664231 |
|
||
| 3 2 | 1 2 | 79 | | 0.664237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064746 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041175 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041175 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.064746 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041174 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.195863
|
||
|
||
Printed all double excitations greater than 0.040469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3116 %
|
||
|
||
Double Excitation Contribution : 3.6884 %
|
||
|
||
||T1||/||T2|| : 5.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.654341 |
|
||
| 3 2 | 2 2 | 80 | | -0.654462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.055418 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.055406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
Printed all single excitations greater than 0.196277
|
||
|
||
Printed all double excitations greater than 0.038411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4776253549 12.9968470417
|
||
2 0.4942900714 13.4503170453
|
||
3 0.5290192925 14.3953472221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.906158650524674
|
||
@@ 4 2 -459.889493934017821
|
||
@@ 4 3 -459.854764712987333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3905 % / 0.8923 %
|
||
|
||
||T1||/||T2|| : 8.7721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.671205 |
|
||
| 3 2 | 1 2 | 79 | | 0.671209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.025829 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031724 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.025830 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.022653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4183 % / 1.0274 %
|
||
|
||
||T1||/||T2|| : 8.2564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.676115 |
|
||
| 3 2 | 1 2 | 79 | | -0.676110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.026766 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.032926 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024421 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.026766 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.032926 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3214 % / 0.7604 %
|
||
|
||
||T1||/||T2|| : 9.5624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.652813 |
|
||
| 3 2 | 2 2 | 80 | | 0.652910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.025289 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.025552 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.025288 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.025551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020802
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3837840054650314
|
||
Iter. 1: Coupled cluster CCSD energy : -460.3924993786454252
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4001404327858609
|
||
Iter. 3: Coupled cluster CCSD energy : -460.3999558253470354
|
||
Iter. 4: Coupled cluster CCSD energy : -460.3999868036960379
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4000220403030426
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4000292544567401
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4000277073562870
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4000290286275003
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4000288876728746
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4000288176911795
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4000288197846089
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.400028819785
|
||
Final 2-norm of the CC vector function: 1.47914292D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
|
||
Total RSTAR energy: -460.3837840055
|
||
|
||
Total CCSD energy: -460.4000288198
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3094520036 8.4206173639
|
||
2 0.5017405186 13.6530540262
|
||
3 0.5273212340 14.3491406995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.090576816206294
|
||
@@ 1 2 -459.898288301154025
|
||
@@ 1 3 -459.872707585820422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0118 %
|
||
|
||
Double Excitation Contribution : 6.9882 %
|
||
|
||
||T1||/||T2|| : 3.6483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.925564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.164312 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076075 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.065011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.192885
|
||
|
||
Printed all double excitations greater than 0.052870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9511 %
|
||
|
||
Double Excitation Contribution : 15.0489 %
|
||
|
||
||T1||/||T2|| : 2.3759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.792930 |
|
||
| 1 1 | 3 5 | 175 | | 0.268429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.242998 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.161472 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.114463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8939
|
||
|
||
Printed all single excitations greater than 0.184338
|
||
|
||
Printed all double excitations greater than 0.077586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.2653 %
|
||
|
||
Double Excitation Contribution : 27.7347 %
|
||
|
||
||T1||/||T2|| : 1.6142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | 0.521627 |
|
||
| 1 1 | 3 5 | 175 | | 0.316233 |
|
||
| 2 2 | 1 2 | 239 | | 0.375157 |
|
||
| 3 3 | 1 2 | 285 | | 0.375157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.135371 |
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.282120 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.169794 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.118909 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.118909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8992
|
||
|
||
Printed all single excitations greater than 0.170018
|
||
|
||
Printed all double excitations greater than 0.105327
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1357887143 3.6949988773
|
||
2 0.4583827279 12.4732285239
|
||
3 0.4876814115 13.2704862615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.264240105445367
|
||
@@ 1 2 -459.941646091890902
|
||
@@ 1 3 -459.912347408245012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.4828 %
|
||
|
||
||T1||/||T2|| : 12.7554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.956756 |
|
||
| 1 1 | 2 5 | 174 | | 0.222303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.016192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.015632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3532 % / 0.8883 %
|
||
|
||
||T1||/||T2|| : 8.9188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664590 |
|
||
| 3 3 | 1 2 | 285 | | 0.664590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.035748 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.035748 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 9.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.854346 |
|
||
| 2 2 | 2 2 | 240 | | 0.233165 |
|
||
| 3 3 | 2 2 | 286 | | 0.233165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.024211 |
|
||
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.024248 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.023763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9167
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1322654444 3.5991258252
|
||
2 0.4224602281 11.4957275809
|
||
3 0.4616964445 12.5633993404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.267763375387915
|
||
@@ 2 2 -459.977568591659804
|
||
@@ 2 3 -459.938332375258369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2352 %
|
||
|
||
Double Excitation Contribution : 11.7648 %
|
||
|
||
||T1||/||T2|| : 2.7386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.918982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.262508 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084480 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.069209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187867
|
||
|
||
Printed all double excitations greater than 0.068600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0649 %
|
||
|
||
Double Excitation Contribution : 6.9351 %
|
||
|
||
||T1||/||T2|| : 3.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.868886 |
|
||
| 1 2 | 3 2 | 161 | | 0.357706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084867 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056046 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.130903 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1375 %
|
||
|
||
Double Excitation Contribution : 5.8625 %
|
||
|
||
||T1||/||T2|| : 4.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.301694 |
|
||
| 1 2 | 3 2 | 161 | | 0.901330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.090203 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069052 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.094833 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194049
|
||
|
||
Printed all double excitations greater than 0.048425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1196090870 3.2547288222
|
||
2 0.4065384028 11.0624726751
|
||
3 0.4549375565 12.3794806413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.280419732754865
|
||
@@ 2 2 -459.993490416968655
|
||
@@ 2 3 -459.945091263290578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1469 % / 2.5486 %
|
||
|
||
||T1||/||T2|| : 6.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.961040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.118963 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197286
|
||
|
||
|
||
Printed all double excitations greater than 0.032836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 1.8313 %
|
||
|
||
||T1||/||T2|| : 6.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.841204 |
|
||
| 1 2 | 3 2 | 161 | | 0.451404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066862 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036535 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.066088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.197798
|
||
|
||
|
||
Printed all double excitations greater than 0.029594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4027 % / 1.4713 %
|
||
|
||
||T1||/||T2|| : 7.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.381910 |
|
||
| 1 2 | 3 2 | 161 | | 0.875639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.045856 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029984 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.035391 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.054610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198117
|
||
|
||
|
||
Printed all double excitations greater than 0.027379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1322654444 3.5991258252
|
||
2 0.4224602281 11.4957275809
|
||
3 0.4616964445 12.5633993404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.267763375388370
|
||
@@ 3 2 -459.977568591660372
|
||
@@ 3 3 -459.938332375258938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2352 %
|
||
|
||
Double Excitation Contribution : 11.7648 %
|
||
|
||
||T1||/||T2|| : 2.7386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.918982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.262508 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084480 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.069209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187867
|
||
|
||
Printed all double excitations greater than 0.068600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0649 %
|
||
|
||
Double Excitation Contribution : 6.9351 %
|
||
|
||
||T1||/||T2|| : 3.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.868886 |
|
||
| 1 3 | 3 2 | 183 | | 0.357706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072235 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084867 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056046 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.130903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1375 %
|
||
|
||
Double Excitation Contribution : 5.8625 %
|
||
|
||
||T1||/||T2|| : 4.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.301694 |
|
||
| 1 3 | 3 2 | 183 | | 0.901330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.090203 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.094833 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048799 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.194049
|
||
|
||
Printed all double excitations greater than 0.048425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1196090870 3.2547288222
|
||
2 0.4065384028 11.0624726751
|
||
3 0.4549375565 12.3794806413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.280419732755320
|
||
@@ 3 2 -459.993490416969166
|
||
@@ 3 3 -459.945091263291090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1469 % / 2.5486 %
|
||
|
||
||T1||/||T2|| : 6.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.961040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.118963 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197286
|
||
|
||
|
||
Printed all double excitations greater than 0.032836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 1.8313 %
|
||
|
||
||T1||/||T2|| : 6.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.841204 |
|
||
| 1 3 | 3 2 | 183 | | 0.451404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066862 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036535 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.066088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.197798
|
||
|
||
|
||
Printed all double excitations greater than 0.029594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4027 % / 1.4713 %
|
||
|
||
||T1||/||T2|| : 7.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.381910 |
|
||
| 1 3 | 3 2 | 183 | | 0.875639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.045856 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.035391 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.054610 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198117
|
||
|
||
|
||
Printed all double excitations greater than 0.027379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4894987394 13.3199382670
|
||
2 0.4913936891 13.3715024734
|
||
3 0.5463363786 14.8665691057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.910530080425929
|
||
@@ 4 2 -459.908635130648634
|
||
@@ 4 3 -459.853692441194084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6332 %
|
||
|
||
Double Excitation Contribution : 5.3668 %
|
||
|
||
||T1||/||T2|| : 4.1992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668740 |
|
||
| 3 2 | 1 2 | 79 | | 0.668740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069497 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054229 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.069497 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.194559
|
||
|
||
Printed all double excitations greater than 0.046333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7965 %
|
||
|
||
Double Excitation Contribution : 5.2035 %
|
||
|
||
||T1||/||T2|| : 4.2682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.662721 |
|
||
| 3 2 | 1 2 | 79 | | 0.662722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069619 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.069619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.194727
|
||
|
||
Printed all double excitations greater than 0.045622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1012 %
|
||
|
||
Double Excitation Contribution : 4.8988 %
|
||
|
||
||T1||/||T2|| : 4.4060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.648426 |
|
||
| 3 2 | 2 2 | 80 | | -0.648379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.048967 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.048972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
Printed all single excitations greater than 0.195040
|
||
|
||
Printed all double excitations greater than 0.044266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4769312429 12.9779592934
|
||
2 0.4928812226 13.4119803185
|
||
3 0.5265596955 14.3284181831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.923097576845066
|
||
@@ 4 2 -459.907147597167693
|
||
@@ 4 3 -459.873469124306837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2685 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.3429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.672825 |
|
||
| 3 2 | 1 2 | 79 | | 0.672825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.036210 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.023802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 1.3245 %
|
||
|
||
||T1||/||T2|| : 7.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.679115 |
|
||
| 3 2 | 1 2 | 79 | | -0.679115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.036304 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026217 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036304 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2098 % / 1.1446 %
|
||
|
||
||T1||/||T2|| : 8.5345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.650368 |
|
||
| 3 2 | 2 2 | 80 | | 0.650372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023880 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9204
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023275
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4000288197846089
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4131018723274451
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4135529802607039
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4141050479723845
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4141598557907855
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4141460075504710
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4141471196135740
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4141483315243022
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4141478914916661
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4141477993803164
|
||
Iter. 10: Coupled cluster CC3 energy : -460.4141477691824207
|
||
Iter. 11: Coupled cluster CC3 energy : -460.4141477626250207
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.414147762625
|
||
Final 2-norm of the CC vector function: 5.35063277D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
|
||
Total RSTAR energy: -460.4000288198
|
||
|
||
Total CC3 energy: -460.4141477626
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3017846542 8.2119781751
|
||
2 0.4694871854 12.7753961832
|
||
3 0.5054507693 13.7540150814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.112363108387115
|
||
@@ 1 2 -459.944660577240427
|
||
@@ 1 3 -459.908696993369119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8693 %
|
||
|
||
Double Excitation Contribution : 9.1307 %
|
||
|
||
||T1||/||T2|| : 3.1547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.918717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.203124 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092572 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.190651
|
||
|
||
Printed all double excitations greater than 0.060434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.7037 %
|
||
|
||
Double Excitation Contribution : 58.2963 %
|
||
|
||
||T1||/||T2|| : 0.8458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.361457 |
|
||
| 1 1 | 1 5 | 173 | | -0.231457 |
|
||
| 1 1 | 2 5 | 174 | | 0.403733 |
|
||
| 1 1 | 6 5 | 178 | | 0.148709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.478069 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.216469 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.281824 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.281824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8964
|
||
|
||
Printed all single excitations greater than 0.129157
|
||
|
||
Printed all double excitations greater than 0.152704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8291 %
|
||
|
||
Double Excitation Contribution : 17.1709 %
|
||
|
||
||T1||/||T2|| : 2.1963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | 0.284954 |
|
||
| 1 1 | 2 5 | 174 | | 0.672453 |
|
||
| 1 1 | 3 5 | 175 | | 0.309306 |
|
||
| 2 2 | 1 2 | 239 | | 0.287306 |
|
||
| 3 3 | 1 2 | 285 | | 0.287306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.118899 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.087751 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146964 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
Printed all single excitations greater than 0.182021
|
||
|
||
Printed all double excitations greater than 0.082876
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301912 8.215450
|
||
2 0.470089 12.791767
|
||
3 0.505609 13.758310
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301911 8.215429
|
||
2 0.470086 12.791678
|
||
3 0.505608 13.758290
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.908539904787403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8875 %
|
||
|
||
Double Excitation Contribution : 9.1125 %
|
||
|
||
||T1||/||T2|| : 3.1582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.918758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202815 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092457 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.190670
|
||
|
||
Printed all double excitations greater than 0.060374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0903 %
|
||
|
||
Double Excitation Contribution : 57.9097 %
|
||
|
||
||T1||/||T2|| : 0.8525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.361566 |
|
||
| 1 1 | 1 5 | 173 | | -0.231276 |
|
||
| 1 1 | 2 5 | 174 | | 0.407817 |
|
||
| 1 1 | 6 5 | 178 | | 0.148752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477857 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.217256 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.278853 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.278853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8965
|
||
|
||
Printed all single excitations greater than 0.129754
|
||
|
||
Printed all double excitations greater than 0.152197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7925 %
|
||
|
||
Double Excitation Contribution : 17.2075 %
|
||
|
||
||T1||/||T2|| : 2.1935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | 0.287585 |
|
||
| 1 1 | 2 5 | 174 | | 0.669739 |
|
||
| 1 1 | 3 5 | 175 | | 0.309239 |
|
||
| 2 2 | 1 2 | 239 | | 0.289069 |
|
||
| 3 3 | 1 2 | 285 | | 0.289069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.119196 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.086756 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146853 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
Printed all single excitations greater than 0.181981
|
||
|
||
Printed all double excitations greater than 0.082964
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302112 8.220877
|
||
2 0.471025 12.817246
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302107 8.220753
|
||
2 0.471007 12.816755
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.943140668343233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9157 %
|
||
|
||
Double Excitation Contribution : 9.0843 %
|
||
|
||
||T1||/||T2|| : 3.1635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.918824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202349 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092250 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.7064 %
|
||
|
||
Double Excitation Contribution : 57.2936 %
|
||
|
||
||T1||/||T2|| : 0.8634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.361611 |
|
||
| 1 1 | 1 5 | 173 | | -0.230940 |
|
||
| 1 1 | 2 5 | 174 | | 0.414460 |
|
||
| 1 1 | 6 5 | 178 | | 0.148685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477326 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.218479 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.274221 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.274221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8966
|
||
|
||
Printed all single excitations greater than 0.130700
|
||
|
||
Printed all double excitations greater than 0.151385
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.302107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302983 8.244580
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.302983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302979 8.244484
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.111168542262703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0417 %
|
||
|
||
Double Excitation Contribution : 8.9583 %
|
||
|
||
||T1||/||T2|| : 3.1879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.919123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.200210 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.091356 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.063243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.190832
|
||
|
||
Printed all double excitations greater than 0.059861
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1386470007 3.7727768047
|
||
2 0.4570810083 12.4378069307
|
||
3 0.4861214248 13.2280368630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.275500761956835
|
||
@@ 1 2 -459.957066754369691
|
||
@@ 1 3 -459.928026337821166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.5603 %
|
||
|
||
||T1||/||T2|| : 11.8109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.956800 |
|
||
| 1 1 | 2 5 | 174 | | 0.221248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5093 % / 1.2378 %
|
||
|
||
||T1||/||T2|| : 7.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.662289 |
|
||
| 3 3 | 1 2 | 285 | | 0.662289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 1.4614 %
|
||
|
||
||T1||/||T2|| : 7.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.254455 |
|
||
| 1 1 | 2 5 | 174 | | 0.797029 |
|
||
| 2 2 | 2 2 | 240 | | 0.279084 |
|
||
| 3 3 | 2 2 | 286 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 |
|
||
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026415
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138647 3.772775
|
||
2 0.457077 12.437688
|
||
3 0.486122 13.228058
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.928025570114528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.5603 %
|
||
|
||
||T1||/||T2|| : 11.8109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.956800 |
|
||
| 1 1 | 2 5 | 174 | | 0.221249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5093 % / 1.2378 %
|
||
|
||
||T1||/||T2|| : 7.4992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.662288 |
|
||
| 3 3 | 1 2 | 285 | | 0.662288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 1.4614 %
|
||
|
||
||T1||/||T2|| : 7.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.254455 |
|
||
| 1 1 | 2 5 | 174 | | 0.797029 |
|
||
| 2 2 | 2 2 | 240 | | 0.279086 |
|
||
| 3 3 | 2 2 | 286 | | 0.279086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 |
|
||
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026415
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.457077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138667 3.773332
|
||
2 0.457091 12.438074
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.957056955773226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1512 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 11.8194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.956804 |
|
||
| 1 1 | 2 5 | 174 | | 0.221254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017690 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.016861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5057 % / 1.2315 %
|
||
|
||
||T1||/||T2|| : 7.5208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.662324 |
|
||
| 3 3 | 1 2 | 285 | | 0.662324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026818 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046239 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026818 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046239 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198255
|
||
|
||
|
||
Printed all double excitations greater than 0.026361
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138877 3.779044
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138877 3.779044
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.275270452397820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 0.5515 %
|
||
|
||
||T1||/||T2|| : 11.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.956801 |
|
||
| 1 1 | 2 5 | 174 | | 0.221385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017381 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1216881448 3.3113028621
|
||
2 0.4171785075 11.3520046504
|
||
3 0.4569926710 12.4354031524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.292459617817883
|
||
@@ 2 2 -459.996969255173042
|
||
@@ 2 3 -459.957155091599361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7954 %
|
||
|
||
Double Excitation Contribution : 16.2046 %
|
||
|
||
||T1||/||T2|| : 2.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.894303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322262 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183080
|
||
|
||
Printed all double excitations greater than 0.080510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6987 %
|
||
|
||
Double Excitation Contribution : 11.3013 %
|
||
|
||
||T1||/||T2|| : 2.8015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.190824 |
|
||
| 1 2 | 2 2 | 160 | | 0.855645 |
|
||
| 1 2 | 3 2 | 161 | | 0.309696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149971 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182758 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188360
|
||
|
||
Printed all double excitations greater than 0.067235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3670 %
|
||
|
||
Double Excitation Contribution : 8.6330 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.239153 |
|
||
| 1 2 | 3 2 | 161 | | 0.909039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125708 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083980 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123600 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058764
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121718 3.312116
|
||
2 0.417187 11.352234
|
||
3 0.457001 12.435619
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.957147173412977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8040 %
|
||
|
||
Double Excitation Contribution : 16.1960 %
|
||
|
||
||T1||/||T2|| : 2.2747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.894356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322162 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183089
|
||
|
||
Printed all double excitations greater than 0.080489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7061 %
|
||
|
||
Double Excitation Contribution : 11.2939 %
|
||
|
||
||T1||/||T2|| : 2.8026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.190759 |
|
||
| 1 2 | 2 2 | 160 | | 0.855672 |
|
||
| 1 2 | 3 2 | 161 | | 0.309793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149966 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182647 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188368
|
||
|
||
Printed all double excitations greater than 0.067213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3736 %
|
||
|
||
Double Excitation Contribution : 8.6264 %
|
||
|
||
||T1||/||T2|| : 3.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.239247 |
|
||
| 1 2 | 3 2 | 161 | | 0.909052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125631 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083936 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123523 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.191179
|
||
|
||
Printed all double excitations greater than 0.058742
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121955 3.318556
|
||
2 0.417268 11.354426
|
||
|
||
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.996880260711919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8951 %
|
||
|
||
Double Excitation Contribution : 16.1049 %
|
||
|
||
||T1||/||T2|| : 2.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.894878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.320982 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183189
|
||
|
||
Printed all double excitations greater than 0.080262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8293 %
|
||
|
||
Double Excitation Contribution : 11.1707 %
|
||
|
||
||T1||/||T2|| : 2.8199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.189691 |
|
||
| 1 2 | 2 2 | 160 | | 0.856290 |
|
||
| 1 2 | 3 2 | 161 | | 0.310546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148265 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.181309 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188499
|
||
|
||
Printed all double excitations greater than 0.066845
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123533 3.361509
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123526 3.361317
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.290621648805825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4434 %
|
||
|
||
Double Excitation Contribution : 15.5566 %
|
||
|
||
||T1||/||T2|| : 2.3298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.898018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.313914 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.183786
|
||
|
||
Printed all double excitations greater than 0.078884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1120123295 3.0480105349
|
||
2 0.3997493596 10.8777334112
|
||
3 0.4411360505 12.0039225602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.302135433103786
|
||
@@ 2 2 -460.014398403044709
|
||
@@ 2 3 -459.973011712082894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 3.6184 %
|
||
|
||
||T1||/||T2|| : 5.0317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.954578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149376 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
|
||
Printed all double excitations greater than 0.038986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7784 % / 5.8303 %
|
||
|
||
||T1||/||T2|| : 3.7592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.223001 |
|
||
| 1 2 | 2 2 | 160 | | 0.822196 |
|
||
| 1 2 | 3 2 | 161 | | 0.411217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.181265 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065488 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193278
|
||
|
||
|
||
Printed all double excitations greater than 0.051415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4066 % / 41.9361 %
|
||
|
||
||T1||/||T2|| : 1.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.315073 |
|
||
| 1 2 | 2 2 | 160 | | 0.375912 |
|
||
| 1 2 | 3 2 | 161 | | 0.457320 |
|
||
| 1 2 | 6 2 | 164 | | -0.289738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.150542
|
||
|
||
|
||
Printed all double excitations greater than 0.131670
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112078 3.049791
|
||
2 0.399817 10.879573
|
||
3 0.441460 12.012751
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112077 3.049774
|
||
2 0.399817 10.879573
|
||
3 0.441454 12.012586
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.972693354822979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1810 % / 3.6103 %
|
||
|
||
||T1||/||T2|| : 5.0375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.954633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149155 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196172
|
||
|
||
|
||
Printed all double excitations greater than 0.038943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7724 % / 5.7627 %
|
||
|
||
||T1||/||T2|| : 3.7818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.221948 |
|
||
| 1 2 | 2 2 | 160 | | 0.822674 |
|
||
| 1 2 | 3 2 | 161 | | 0.411637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.179777 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065153 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193354
|
||
|
||
|
||
Printed all double excitations greater than 0.051128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6521 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4216 % / 41.9262 %
|
||
|
||
||T1||/||T2|| : 1.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.316369 |
|
||
| 1 2 | 2 2 | 160 | | 0.367329 |
|
||
| 1 2 | 3 2 | 161 | | 0.464703 |
|
||
| 1 2 | 6 2 | 164 | | -0.288342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.150535
|
||
|
||
|
||
Printed all double excitations greater than 0.131678
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112268 3.054972
|
||
2 0.400007 10.884743
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112268 3.054969
|
||
2 0.400007 10.884752
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.014140479000844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1801 % / 3.5861 %
|
||
|
||
||T1||/||T2|| : 5.0549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.954795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.148508 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196198
|
||
|
||
|
||
Printed all double excitations greater than 0.038814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7549 % / 5.5731 %
|
||
|
||
||T1||/||T2|| : 3.8474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.219055 |
|
||
| 1 2 | 2 2 | 160 | | 0.824162 |
|
||
| 1 2 | 3 2 | 161 | | 0.412378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.175606 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.064140 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.099339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193569
|
||
|
||
|
||
Printed all double excitations greater than 0.050311
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113467 3.087583
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113466 3.087561
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.300681972132452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1750 % / 3.4495 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.144816 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1216881448 3.3113028621
|
||
2 0.4171785075 11.3520046504
|
||
3 0.4569926710 12.4354031524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.292459617818395
|
||
@@ 3 2 -459.996969255173497
|
||
@@ 3 3 -459.957155091599759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7954 %
|
||
|
||
Double Excitation Contribution : 16.2046 %
|
||
|
||
||T1||/||T2|| : 2.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.894303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322262 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183080
|
||
|
||
Printed all double excitations greater than 0.080510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6987 %
|
||
|
||
Double Excitation Contribution : 11.3013 %
|
||
|
||
||T1||/||T2|| : 2.8015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.190824 |
|
||
| 1 3 | 2 2 | 182 | | 0.855645 |
|
||
| 1 3 | 3 2 | 183 | | 0.309696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086693 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149971 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188360
|
||
|
||
Printed all double excitations greater than 0.067235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3670 %
|
||
|
||
Double Excitation Contribution : 8.6330 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.239153 |
|
||
| 1 3 | 3 2 | 183 | | 0.909039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125708 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123600 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061757 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058764
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121718 3.312116
|
||
2 0.417187 11.352234
|
||
3 0.457001 12.435619
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.957147173413489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8040 %
|
||
|
||
Double Excitation Contribution : 16.1960 %
|
||
|
||
||T1||/||T2|| : 2.2747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.894356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322162 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183089
|
||
|
||
Printed all double excitations greater than 0.080489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7061 %
|
||
|
||
Double Excitation Contribution : 11.2939 %
|
||
|
||
||T1||/||T2|| : 2.8026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.190759 |
|
||
| 1 3 | 2 2 | 182 | | 0.855672 |
|
||
| 1 3 | 3 2 | 183 | | 0.309793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086638 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149966 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188368
|
||
|
||
Printed all double excitations greater than 0.067213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3736 %
|
||
|
||
Double Excitation Contribution : 8.6264 %
|
||
|
||
||T1||/||T2|| : 3.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.239247 |
|
||
| 1 3 | 3 2 | 183 | | 0.909052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125631 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123523 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061719 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.191179
|
||
|
||
Printed all double excitations greater than 0.058742
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121955 3.318556
|
||
2 0.417268 11.354426
|
||
|
||
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.996880260712430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8951 %
|
||
|
||
Double Excitation Contribution : 16.1049 %
|
||
|
||
||T1||/||T2|| : 2.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.894878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.320982 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.183189
|
||
|
||
Printed all double excitations greater than 0.080262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8293 %
|
||
|
||
Double Excitation Contribution : 11.1707 %
|
||
|
||
||T1||/||T2|| : 2.8199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.189691 |
|
||
| 1 3 | 2 2 | 182 | | 0.856290 |
|
||
| 1 3 | 3 2 | 183 | | 0.310546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086294 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148265 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.181309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188499
|
||
|
||
Printed all double excitations greater than 0.066845
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123533 3.361509
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123526 3.361317
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.290621648806109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4434 %
|
||
|
||
Double Excitation Contribution : 15.5566 %
|
||
|
||
||T1||/||T2|| : 2.3298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.898018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.313914 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.183786
|
||
|
||
Printed all double excitations greater than 0.078884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1120123295 3.0480105348
|
||
2 0.3997493596 10.8777334112
|
||
3 0.4411360505 12.0039225602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.302135433104240
|
||
@@ 3 2 -460.014398403045107
|
||
@@ 3 3 -459.973011712083405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 3.6184 %
|
||
|
||
||T1||/||T2|| : 5.0317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.954578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149376 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
|
||
Printed all double excitations greater than 0.038986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7784 % / 5.8303 %
|
||
|
||
||T1||/||T2|| : 3.7592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.223001 |
|
||
| 1 3 | 2 2 | 182 | | 0.822196 |
|
||
| 1 3 | 3 2 | 183 | | 0.411217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.181265 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065488 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193278
|
||
|
||
|
||
Printed all double excitations greater than 0.051415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4066 % / 41.9361 %
|
||
|
||
||T1||/||T2|| : 1.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.315073 |
|
||
| 1 3 | 2 2 | 182 | | 0.375912 |
|
||
| 1 3 | 3 2 | 183 | | 0.457320 |
|
||
| 1 3 | 6 2 | 186 | | -0.289738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.150542
|
||
|
||
|
||
Printed all double excitations greater than 0.131670
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112078 3.049791
|
||
2 0.399817 10.879573
|
||
3 0.441460 12.012751
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112077 3.049774
|
||
2 0.399817 10.879573
|
||
3 0.441454 12.012586
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.972693354823548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1810 % / 3.6103 %
|
||
|
||
||T1||/||T2|| : 5.0375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.954633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149155 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196172
|
||
|
||
|
||
Printed all double excitations greater than 0.038943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7724 % / 5.7627 %
|
||
|
||
||T1||/||T2|| : 3.7818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.221948 |
|
||
| 1 3 | 2 2 | 182 | | 0.822674 |
|
||
| 1 3 | 3 2 | 183 | | 0.411637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.179777 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065153 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193354
|
||
|
||
|
||
Printed all double excitations greater than 0.051128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6521 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4216 % / 41.9262 %
|
||
|
||
||T1||/||T2|| : 1.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.316369 |
|
||
| 1 3 | 2 2 | 182 | | 0.367329 |
|
||
| 1 3 | 3 2 | 183 | | 0.464703 |
|
||
| 1 3 | 6 2 | 186 | | -0.288342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.150535
|
||
|
||
|
||
Printed all double excitations greater than 0.131678
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112268 3.054972
|
||
2 0.400007 10.884743
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112268 3.054969
|
||
2 0.400007 10.884752
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.014140479001128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1801 % / 3.5861 %
|
||
|
||
||T1||/||T2|| : 5.0549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.954795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.148508 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.196198
|
||
|
||
|
||
Printed all double excitations greater than 0.038814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7549 % / 5.5731 %
|
||
|
||
||T1||/||T2|| : 3.8474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.219055 |
|
||
| 1 3 | 2 2 | 182 | | 0.824162 |
|
||
| 1 3 | 3 2 | 183 | | 0.412378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.175606 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.064140 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.099339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193569
|
||
|
||
|
||
Printed all double excitations greater than 0.050311
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113467 3.087583
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113466 3.087561
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.300681972132850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1750 % / 3.4495 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.144816 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4815072234 13.1024780549
|
||
2 0.4870118629 13.2522669159
|
||
3 0.4885356965 13.2937325385
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.932640539259125
|
||
@@ 4 2 -459.927135899734026
|
||
@@ 4 3 -459.925612066097926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5121 %
|
||
|
||
Double Excitation Contribution : 93.4879 %
|
||
|
||
||T1||/||T2|| : 0.2639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.177526 |
|
||
| 3 2 | 1 2 | 79 | | -0.177526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.901814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.051037
|
||
|
||
Printed all double excitations greater than 0.193378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2534 %
|
||
|
||
Double Excitation Contribution : 13.7466 %
|
||
|
||
||T1||/||T2|| : 2.5049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.632591 |
|
||
| 3 2 | 1 2 | 79 | | 0.632591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.240400 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.094068 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.094069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.185745
|
||
|
||
Printed all double excitations greater than 0.074153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7044 %
|
||
|
||
Double Excitation Contribution : 7.2956 %
|
||
|
||
||T1||/||T2|| : 3.5647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.653496 |
|
||
| 3 2 | 1 2 | 79 | | 0.653497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.093439 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.093439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
Printed all single excitations greater than 0.192566
|
||
|
||
Printed all double excitations greater than 0.054021
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484630 13.187459
|
||
2 0.487601 13.268302
|
||
3 0.488589 13.295192
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.925558439492704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5838 %
|
||
|
||
Double Excitation Contribution : 71.4162 %
|
||
|
||
||T1||/||T2|| : 0.6326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.374852 |
|
||
| 3 2 | 1 2 | 79 | | -0.374852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.777746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.106928
|
||
|
||
Printed all double excitations greater than 0.169016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.6703 %
|
||
|
||
Double Excitation Contribution : 34.3297 %
|
||
|
||
||T1||/||T2|| : 1.3831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.545977 |
|
||
| 2 3 | 2 2 | 126 | | -0.166552 |
|
||
| 3 2 | 1 2 | 79 | | 0.545977 |
|
||
| 3 2 | 2 2 | 80 | | -0.166552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.501029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.162074
|
||
|
||
Printed all double excitations greater than 0.117183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7776 %
|
||
|
||
Double Excitation Contribution : 7.2224 %
|
||
|
||
||T1||/||T2|| : 3.5841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.653801 |
|
||
| 3 2 | 1 2 | 79 | | 0.653801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.092567 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.092567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.192642
|
||
|
||
Printed all double excitations greater than 0.053749
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484670 13.188537
|
||
2 0.487618 13.268762
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.926529713522996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3606 %
|
||
|
||
Double Excitation Contribution : 70.6394 %
|
||
|
||
||T1||/||T2|| : 0.6447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.379834 |
|
||
| 3 2 | 1 2 | 79 | | -0.379834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.773042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.108371
|
||
|
||
Printed all double excitations greater than 0.168095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.9551 %
|
||
|
||
Double Excitation Contribution : 35.0449 %
|
||
|
||
||T1||/||T2|| : 1.3614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.542795 |
|
||
| 2 3 | 2 2 | 126 | | -0.166296 |
|
||
| 3 2 | 1 2 | 79 | | 0.542795 |
|
||
| 3 2 | 2 2 | 80 | | -0.166296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.507687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.161189
|
||
|
||
Printed all double excitations greater than 0.118397
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484793 13.191880
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484788 13.191745
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.929360022690162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.7875 %
|
||
|
||
Double Excitation Contribution : 68.2125 %
|
||
|
||
||T1||/||T2|| : 0.6826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.394989 |
|
||
| 3 2 | 1 2 | 79 | | -0.394989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.758110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
Printed all single excitations greater than 0.112761
|
||
|
||
Printed all double excitations greater than 0.165182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4328257798 11.7777885905
|
||
2 0.4748803614 12.9221519669
|
||
3 0.4904937694 13.3470144114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.981321982811039
|
||
@@ 4 2 -459.939267401260395
|
||
@@ 4 3 -459.923653993238645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 98.5490 %
|
||
|
||
||T1||/||T2|| : 0.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.051982 |
|
||
| 2 3 | 2 2 | 126 | | -0.050621 |
|
||
| 3 2 | 1 2 | 79 | | 0.051982 |
|
||
| 3 2 | 2 2 | 80 | | 0.050621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.928799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
|
||
Printed all single excitations greater than 0.021982
|
||
|
||
|
||
Printed all double excitations greater than 0.198788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3905 % / 1.6317 %
|
||
|
||
||T1||/||T2|| : 6.9607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670208 |
|
||
| 3 2 | 1 2 | 79 | | 0.670208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048322 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4136 % / 1.8961 %
|
||
|
||
||T1||/||T2|| : 6.5035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.674413 |
|
||
| 3 2 | 1 2 | 79 | | -0.674413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049575 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.197677
|
||
|
||
|
||
Printed all double excitations greater than 0.030395
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435165 11.841436
|
||
2 0.474900 12.922696
|
||
3 0.490531 13.348026
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.923616801470757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 98.4591 %
|
||
|
||
||T1||/||T2|| : 0.1146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.055124 |
|
||
| 2 3 | 2 2 | 126 | | -0.051472 |
|
||
| 3 2 | 1 2 | 79 | | 0.055124 |
|
||
| 3 2 | 2 2 | 80 | | 0.051472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.022767
|
||
|
||
|
||
Printed all double excitations greater than 0.198700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3868 % / 1.6214 %
|
||
|
||
||T1||/||T2|| : 6.9854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670259 |
|
||
| 3 2 | 1 2 | 79 | | 0.670259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048067 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4093 % / 1.8846 %
|
||
|
||
||T1||/||T2|| : 6.5264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.674473 |
|
||
| 3 2 | 1 2 | 79 | | -0.674473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049287 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.197693
|
||
|
||
|
||
Printed all double excitations greater than 0.030291
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436144 11.868077
|
||
2 0.474905 12.922833
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.939242371537148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 98.4170 %
|
||
|
||
||T1||/||T2|| : 0.1164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.056378 |
|
||
| 2 3 | 2 2 | 126 | | -0.052039 |
|
||
| 3 2 | 1 2 | 79 | | 0.056378 |
|
||
| 3 2 | 2 2 | 80 | | 0.052039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
|
||
Printed all single excitations greater than 0.023127
|
||
|
||
|
||
Printed all double excitations greater than 0.198658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3857 % / 1.6182 %
|
||
|
||
||T1||/||T2|| : 6.9931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670274 |
|
||
| 3 2 | 1 2 | 79 | | 0.670274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048003 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.197986
|
||
|
||
|
||
Printed all double excitations greater than 0.028312
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.436144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438494 11.932021
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438355 11.928247
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438363 11.928468
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.975784615809403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 98.3112 %
|
||
|
||
||T1||/||T2|| : 0.1209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.059913 |
|
||
| 2 3 | 2 2 | 126 | | -0.052906 |
|
||
| 3 2 | 1 2 | 79 | | 0.059913 |
|
||
| 3 2 | 2 2 | 80 | | 0.052906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.926179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
|
||
Printed all single excitations greater than 0.024010
|
||
|
||
|
||
Printed all double excitations greater than 0.198554
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
Total MP2 energy: -460.3815907874
|
||
Total CC2 energy: -460.3837840055
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3118483 | 8.48582 | 68442.789 | 96.63 |
|
||
| ^1A1 | 2 | 0.5090700 | 13.85250 | 111727.947 | 96.12 |
|
||
| ^1A1 | 3 | 0.5448540 | 14.82623 | 119581.628 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1349630 | 3.67253 | 29620.948 | 99.53 |
|
||
| ^3A1 | 2 | 0.4590643 | 12.49177 | 100752.958 | 98.89 |
|
||
| ^3A1 | 3 | 0.4876990 | 13.27096 | 107037.555 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 |
|
||
| ^1B1 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 |
|
||
| ^1B1 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 |
|
||
| ^3B1 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 |
|
||
| ^3B1 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 |
|
||
| ^1B2 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 |
|
||
| ^1B2 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 |
|
||
| ^3B2 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 |
|
||
| ^3B2 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4906396 | 13.35098 | 107682.955 | 95.79 |
|
||
| ^1A2 | 2 | 0.4927041 | 13.40716 | 108136.053 | 95.91 |
|
||
| ^1A2 | 3 | 0.5491614 | 14.94344 | 120526.987 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4776254 | 12.99685 | 104826.648 | 98.72 |
|
||
| ^3A2 | 2 | 0.4942901 | 13.45032 | 108484.130 | 98.55 |
|
||
| ^3A2 | 3 | 0.5290193 | 14.39535 | 116106.313 | 98.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0719357118
|
||
2 ^1A1 -459.8747140149
|
||
3 ^1A1 -459.8389300113
|
||
1 ^3A1 -460.2488210367
|
||
2 ^3A1 -459.9247197449
|
||
3 ^3A1 -459.8960850179
|
||
1 ^1B1 -460.2434200917
|
||
2 ^1B1 -459.9623465138
|
||
3 ^1B1 -459.9266531795
|
||
1 ^3B1 -460.2593404636
|
||
2 ^3B1 -459.9761853122
|
||
3 ^3B1 -459.9343386877
|
||
1 ^1B2 -460.2434200917
|
||
2 ^1B2 -459.9623465138
|
||
3 ^1B2 -459.9266531795
|
||
1 ^3B2 -460.2593404636
|
||
2 ^3B2 -459.9761853122
|
||
3 ^3B2 -459.9343386877
|
||
1 ^1A2 -459.8931443555
|
||
2 ^1A2 -459.8910798918
|
||
3 ^1A2 -459.8346226397
|
||
1 ^3A2 -459.9061586505
|
||
2 ^3A2 -459.8894939340
|
||
3 ^3A2 -459.8547647130
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
Total RSTAR energy: -460.3837840055
|
||
Total CCSD energy: -460.4000288198
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3094520 | 8.42062 | 67916.864 | 93.01 |
|
||
| ^1A1 | 2 | 0.5017405 | 13.65305 | 110119.314 | 84.95 |
|
||
| ^1A1 | 3 | 0.5273212 | 14.34914 | 115733.632 | 72.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1357887 | 3.69500 | 29802.178 | 99.39 |
|
||
| ^3A1 | 2 | 0.4583827 | 12.47323 | 100603.379 | 98.76 |
|
||
| ^3A1 | 3 | 0.4876814 | 13.27049 | 107033.697 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 |
|
||
| ^1B1 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 |
|
||
| ^1B1 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 |
|
||
| ^3B1 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 |
|
||
| ^3B1 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 |
|
||
| ^1B2 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 |
|
||
| ^1B2 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 |
|
||
| ^3B2 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 |
|
||
| ^3B2 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4894987 | 13.31994 | 107432.554 | 94.63 |
|
||
| ^1A2 | 2 | 0.4913937 | 13.37150 | 107848.448 | 94.80 |
|
||
| ^1A2 | 3 | 0.5463364 | 14.86657 | 119906.974 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4769312 | 12.97796 | 104674.308 | 98.58 |
|
||
| ^3A2 | 2 | 0.4928812 | 13.41198 | 108174.924 | 98.40 |
|
||
| ^3A2 | 3 | 0.5265597 | 14.32842 | 115566.494 | 98.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0905768162
|
||
2 ^1A1 -459.8982883012
|
||
3 ^1A1 -459.8727075858
|
||
1 ^3A1 -460.2642401054
|
||
2 ^3A1 -459.9416460919
|
||
3 ^3A1 -459.9123474082
|
||
1 ^1B1 -460.2677633754
|
||
2 ^1B1 -459.9775685917
|
||
3 ^1B1 -459.9383323753
|
||
1 ^3B1 -460.2804197328
|
||
2 ^3B1 -459.9934904170
|
||
3 ^3B1 -459.9450912633
|
||
1 ^1B2 -460.2677633754
|
||
2 ^1B2 -459.9775685917
|
||
3 ^1B2 -459.9383323753
|
||
1 ^3B2 -460.2804197328
|
||
2 ^3B2 -459.9934904170
|
||
3 ^3B2 -459.9450912633
|
||
1 ^1A2 -459.9105300804
|
||
2 ^1A2 -459.9086351306
|
||
3 ^1A2 -459.8536924412
|
||
1 ^3A2 -459.9230975768
|
||
2 ^3A2 -459.9071475972
|
||
3 ^3A2 -459.8734691243
|
||
|
||
|
||
Total SCF energy: -460.0185335909
|
||
Total RSTAR energy: -460.4000288198
|
||
Total CC3 energy: -460.4141477626
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3029792 | 8.24448 | 66496.252 | 91.04 |
|
||
| ^1A1 | 2 | 0.4710071 | 12.81676 | 103374.107 | 42.71 |
|
||
| ^1A1 | 3 | 0.5056079 | 13.75829 | 110968.097 | 82.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1388773 | 3.77904 | 30480.046 | 99.30 |
|
||
| ^3A1 | 2 | 0.4570908 | 12.43807 | 100319.835 | 98.26 |
|
||
| ^3A1 | 3 | 0.4861222 | 13.22806 | 106691.488 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 |
|
||
| ^1B1 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 |
|
||
| ^1B1 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 |
|
||
| ^3B1 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 |
|
||
| ^3B1 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 |
|
||
| ^1B2 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 |
|
||
| ^1B2 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 |
|
||
| ^3B2 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 |
|
||
| ^3B2 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4847877 | 13.19175 | 106398.610 | 31.79 |
|
||
| ^1A2 | 2 | 0.4876180 | 13.26876 | 107019.791 | 64.96 |
|
||
| ^1A2 | 3 | 0.4885893 | 13.29519 | 107232.961 | 92.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4383631 | 11.92847 | 96209.589 | 1.44 |
|
||
| ^3A2 | 2 | 0.4749054 | 12.92283 | 104229.685 | 98.00 |
|
||
| ^3A2 | 3 | 0.4905310 | 13.34803 | 107659.101 | 97.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.1111685423
|
||
2 ^1A1 -459.9431406683
|
||
3 ^1A1 -459.9085399048
|
||
1 ^3A1 -460.2752704524
|
||
2 ^3A1 -459.9570569558
|
||
3 ^3A1 -459.9280255701
|
||
1 ^1B1 -460.2906216488
|
||
2 ^1B1 -459.9968802607
|
||
3 ^1B1 -459.9571471734
|
||
1 ^3B1 -460.3006819721
|
||
2 ^3B1 -460.0141404790
|
||
3 ^3B1 -459.9726933548
|
||
1 ^1B2 -460.2906216488
|
||
2 ^1B2 -459.9968802607
|
||
3 ^1B2 -459.9571471734
|
||
1 ^3B2 -460.3006819721
|
||
2 ^3B2 -460.0141404790
|
||
3 ^3B2 -459.9726933548
|
||
1 ^1A2 -459.9293600227
|
||
2 ^1A2 -459.9265297135
|
||
3 ^1A2 -459.9255584395
|
||
1 ^3A2 -459.9757846158
|
||
2 ^3A2 -459.9392423715
|
||
3 ^3A2 -459.9236168015
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 77200.349 59314.341
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 12:08:59 2020
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 21 hours 26 minutes 44 seconds
|
||
Total wall time used in DALTON: 16 hours 28 minutes 35 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 12:08:59 2020
|
||
Host name : nazare076.cluster
|