8394 lines
342 KiB
Plaintext
8394 lines
342 KiB
Plaintext
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||
|
||
************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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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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|
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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,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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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):
|
||
|
||
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)
|
||
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)
|
||
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)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
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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)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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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)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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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)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Oct 9 15:38:58 2019
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Host name : nazare063.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
|
||
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
|
||
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
|
||
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
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=5.0 Atoms=1
|
||
B 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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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
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 5.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 5 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
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--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 1.06395945 Isotope 1
|
||
5 : 0.00000000 0.00000000 -1.83604055 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
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.415059 0.000000 1.000000 0.000000
|
||
IC 16.415059 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30787.52 MHz ( 1.026961 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.517241379310 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B dxy 11
|
||
30 F dxy 26
|
||
|
||
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 0.39543230 1.00508859 3.35261466
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.04 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: 6 2 2 0
|
||
|
||
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
|
||
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
|
||
-0.213833
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.751617 -0.288283
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.751617 -0.288283
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:58 2019
|
||
Host name : nazare063.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 14
|
||
@ 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 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 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
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 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 )
|
||
@ 1 -123.970377668 1.22D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.994032
|
||
@ MULPOP B 0.50; F -0.50;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.055776250 4.78D-01 -8.54D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.009247
|
||
@ MULPOP B 0.32; F -0.32;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.067593946 1.53D-01 -1.18D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.001933
|
||
@ MULPOP B 0.38; F -0.38;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.069761179 4.70D-02 -2.17D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.003589
|
||
@ MULPOP B 0.37; F -0.37;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.070183404 1.66D-02 -4.22D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.003411
|
||
@ MULPOP B 0.37; F -0.37;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.070247849 2.48D-03 -6.44D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.003405
|
||
@ MULPOP B 0.37; F -0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.070248958 2.69D-04 -1.11D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.003416
|
||
@ MULPOP B 0.37; F -0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.070248971 3.39D-05 -1.26D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.003414
|
||
@ MULPOP B 0.37; F -0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.070248971 5.49D-06 -1.09D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.003415
|
||
@ MULPOP B 0.37; F -0.37;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.070248971 5.33D-07 -1.51D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.070248970726 5.33D-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 : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.31110862 -7.77409442 -1.57327124 -0.73635452 -0.43715459
|
||
0.21226827 0.42446897 0.53459306 0.86841130 1.08097839
|
||
1.61256345 1.67485897 2.29110230 3.98672927 4.26176056
|
||
8.10885882
|
||
|
||
2 B1 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
|
||
4.07506074
|
||
|
||
3 B2 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
|
||
4.07506074
|
||
|
||
4 A2 0.86841130 3.98672927
|
||
|
||
E(LUMO) : 0.06286540 au (symmetry 2)
|
||
- E(HOMO) : -0.43715459 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.50001999 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.070248970726
|
||
@ Nuclear repulsion: 15.517241379310
|
||
@ Electronic energy: -139.587490350037
|
||
|
||
@ Final gradient norm: 0.000000532612
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:58 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0001 1.0000 -0.0089 -0.0089 -0.0056 0.0435 0.6051
|
||
2 B :s 0.0003 0.0018 0.1148 -0.5575 -0.8351 -0.1017 2.6479
|
||
3 B :s 0.0003 0.0019 -0.0422 0.2192 -0.0788 -0.4680 -3.5643
|
||
4 B :pz 0.0007 0.0053 0.0979 -0.2453 0.4663 -0.3858 -0.5164
|
||
5 B :pz 0.0001 -0.0030 -0.0377 0.1384 -0.0932 -0.8613 0.5156
|
||
6 B :dxx -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
|
||
7 B :dyy -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
|
||
8 B :dzz 0.0002 0.0002 0.0125 -0.0251 0.0267 0.0127 0.1953
|
||
9 F :s 1.0005 0.0003 -0.0056 0.0038 -0.0009 -0.0292 0.0019
|
||
10 F :s 0.0033 0.0013 0.9452 0.2049 0.0571 0.2024 0.0568
|
||
11 F :s -0.0019 -0.0030 0.0003 0.0557 0.0246 0.6059 0.0885
|
||
12 F :pz -0.0010 -0.0010 -0.0602 0.7923 -0.3381 -0.2642 0.0660
|
||
13 F :pz 0.0012 0.0022 0.0050 -0.0063 -0.0193 -0.1431 0.0213
|
||
14 F :dxx -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
|
||
15 F :dyy -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
|
||
16 F :dzz -0.0006 0.0001 0.0034 -0.0114 0.0020 -0.0122 0.0002
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.2370 0.0000 0.1152 -0.1102 0.1892 -0.0676 0.0000
|
||
2 B :s -1.2164 -0.0000 0.7849 0.8332 2.2113 -0.2773 0.0000
|
||
3 B :s 1.3067 -0.0000 -0.0312 0.8415 -0.1302 -0.3800 -0.0000
|
||
4 B :pz -1.6060 0.0000 0.9252 -0.6530 -0.1302 -1.0145 0.0000
|
||
5 B :pz 1.6635 -0.0000 -0.2077 0.4922 -0.1688 -0.1094 0.0000
|
||
6 B :dxx -0.0900 -0.4997 -0.3887 -0.5671 -0.4746 0.0786 -0.0247
|
||
7 B :dyy -0.0900 0.4997 -0.3887 -0.5671 -0.4746 0.0786 0.0247
|
||
8 B :dzz 0.1043 0.0000 0.6845 -0.4772 -0.9088 -0.4366 -0.0000
|
||
9 F :s 0.0421 -0.0000 -0.0257 0.0906 -0.0703 -0.7196 0.0000
|
||
10 F :s 0.1865 -0.0000 -0.4036 0.4353 -0.2178 -2.8643 0.0000
|
||
11 F :s -0.4693 0.0000 -0.5240 -0.4521 0.7761 4.6674 -0.0000
|
||
12 F :pz -0.4811 -0.0000 -0.0989 0.9921 -0.8534 0.3151 0.0000
|
||
13 F :pz 0.0560 0.0000 0.9791 -1.5736 0.6570 -1.1433 -0.0000
|
||
14 F :dxx 0.0197 -0.0074 -0.0120 0.0289 -0.0253 -0.1141 0.5002
|
||
15 F :dyy 0.0197 0.0074 -0.0120 0.0289 -0.0253 -0.1141 -0.5002
|
||
16 F :dzz -0.0056 0.0000 0.0005 0.0142 0.0034 -0.2156 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.1136
|
||
2 B :s -0.4883
|
||
3 B :s 0.3493
|
||
4 B :pz -0.7250
|
||
5 B :pz 0.2650
|
||
6 B :dxx 0.0273
|
||
7 B :dyy 0.0273
|
||
8 B :dzz -0.2853
|
||
9 F :s -0.1886
|
||
10 F :s -0.7659
|
||
11 F :s 1.2492
|
||
12 F :pz 0.1317
|
||
13 F :pz -0.5921
|
||
14 F :dxx -0.2949
|
||
15 F :dyy -0.2949
|
||
16 F :dzz 0.5941
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
|
||
2 B :px 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
|
||
3 B :dxz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
|
||
4 F :px -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
|
||
5 F :px -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
|
||
6 F :dxz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
|
||
2 B :py 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
|
||
3 B :dyz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
|
||
4 F :py -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
|
||
5 F :py -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
|
||
6 F :dyz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9994 -0.0494
|
||
2 F :dxy -0.0148 1.0005
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:58 2019
|
||
Host name : nazare063.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3111
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7741
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3299329230806478
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3293404735087933
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3352162578933502
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3385265441091860
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3388837464936358
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3388791447206074
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3388885983000165
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3388975279878821
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3388950994163480
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3388948424073277
|
||
Iter. 10: Coupled cluster CC2 energy : -124.3388951321698812
|
||
Iter. 11: Coupled cluster CC2 energy : -124.3388951146801560
|
||
Iter. 12: Coupled cluster CC2 energy : -124.3388951657462513
|
||
Iter. 13: Coupled cluster CC2 energy : -124.3388951687575457
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.338895168758
|
||
Final 2-norm of the CC vector function: 1.66362405D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
|
||
Total MP2 energy: -124.3299329231
|
||
|
||
Total CC2 energy: -124.3388951688
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3021909638 8.2230344201
|
||
2 0.3137373755 8.5372282667
|
||
3 0.4018212031 10.9341111400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.036704204981689
|
||
@@ 1 2 -124.025157793223912
|
||
@@ 1 3 -123.937073965704982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0825 %
|
||
|
||
Double Excitation Contribution : 6.9175 %
|
||
|
||
||T1||/||T2|| : 3.6682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.671829 |
|
||
| 3 3 | 1 1 | 39 | | -0.671829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.056779 |
|
||
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.056779 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104230 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9910 %
|
||
|
||
Double Excitation Contribution : 9.0090 %
|
||
|
||
||T1||/||T2|| : 3.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.295819 |
|
||
| 2 2 | 1 1 | 34 | | 0.623428 |
|
||
| 3 3 | 1 1 | 39 | | 0.623428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.099095 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.165879 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.099095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.190778
|
||
|
||
Printed all double excitations greater than 0.060030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7454 %
|
||
|
||
Double Excitation Contribution : 4.2546 %
|
||
|
||
||T1||/||T2|| : 4.7438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.895034 |
|
||
| 2 2 | 1 1 | 34 | | -0.256509 |
|
||
| 3 3 | 1 1 | 39 | | -0.256509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.059441 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.045448 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.053268 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.053268 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.045048 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.075418 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.045048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195699
|
||
|
||
Printed all double excitations greater than 0.041253
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2870378655 7.8106976407
|
||
2 0.2968048757 8.0764715090
|
||
3 0.3049488074 8.2980791626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.051857303265436
|
||
@@ 1 2 -124.042090293024373
|
||
@@ 1 3 -124.033946361355888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5180 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3627 % / 1.1192 %
|
||
|
||
||T1||/||T2|| : 6.2682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.679846 |
|
||
| 3 3 | 1 1 | 39 | | 0.679846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
|
||
Printed all double excitations greater than 0.031508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7706 % / 1.9723 %
|
||
|
||
||T1||/||T2|| : 5.9546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.686253 |
|
||
| 3 3 | 1 1 | 39 | | 0.686253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.088210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
|
||
Printed all double excitations greater than 0.033123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2125 % / 0.4680 %
|
||
|
||
||T1||/||T2|| : 12.0808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.929960 |
|
||
| 1 1 | 3 3 | 25 | | 0.292154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017770 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.018571 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.018571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2232792721 6.0757380583
|
||
2 0.4318362190 11.7508612711
|
||
3 0.4600197988 12.5177754884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.115615896693328
|
||
@@ 2 2 -123.907058949753335
|
||
@@ 2 3 -123.878875369990823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6095 %
|
||
|
||
Double Excitation Contribution : 3.3905 %
|
||
|
||
||T1||/||T2|| : 5.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.945797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 |
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053630 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045317 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062189 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.041987 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8919 %
|
||
|
||
Double Excitation Contribution : 7.1081 %
|
||
|
||
||T1||/||T2|| : 3.6150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | -0.291847 |
|
||
| 2 1 | 1 2 | 6 | | 0.883351 |
|
||
| 2 1 | 1 3 | 11 | | 0.197059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.086241 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.090379 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082313 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.060424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192761
|
||
|
||
Printed all double excitations greater than 0.053322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4278 %
|
||
|
||
Double Excitation Contribution : 6.5722 %
|
||
|
||
||T1||/||T2|| : 3.7704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.908879 |
|
||
| 2 1 | 1 2 | 6 | | 0.239434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.062489 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121825 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.100026 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.066648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.193316
|
||
|
||
Printed all double excitations greater than 0.051273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1128326833 3.0703334970
|
||
2 0.3879097715 10.5555618318
|
||
3 0.4350823549 11.8391931233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.226062485448523
|
||
@@ 2 2 -123.950985397231463
|
||
@@ 2 3 -123.903812813814554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.2741 %
|
||
|
||
||T1||/||T2|| : 16.6750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.964356 |
|
||
| 2 1 | 2 3 | 12 | | -0.245617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.012195 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.015225 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.012154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199641
|
||
|
||
|
||
Printed all double excitations greater than 0.011973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6925 % / 1.7158 %
|
||
|
||
||T1||/||T2|| : 6.3658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.948576 |
|
||
| 2 1 | 2 2 | 7 | | -0.201782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046709 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049892 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197577
|
||
|
||
|
||
Printed all double excitations greater than 0.031037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5465 % / 1.4822 %
|
||
|
||
||T1||/||T2|| : 6.9494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.953147 |
|
||
| 1 2 | 3 1 | 18 | | 0.208037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031833 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.057088 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043953 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.050797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197961
|
||
|
||
|
||
Printed all double excitations greater than 0.028486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2232792721 6.0757380583
|
||
2 0.4318362190 11.7508612711
|
||
3 0.4600197988 12.5177754884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.115615896693328
|
||
@@ 3 2 -123.907058949753335
|
||
@@ 3 3 -123.878875369990809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6095 %
|
||
|
||
Double Excitation Contribution : 3.3905 %
|
||
|
||
||T1||/||T2|| : 5.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.945797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 |
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062189 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045317 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053630 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.041987 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8919 %
|
||
|
||
Double Excitation Contribution : 7.1081 %
|
||
|
||
||T1||/||T2|| : 3.6150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.291847 |
|
||
| 3 1 | 1 2 | 6 | | 0.883351 |
|
||
| 3 1 | 1 3 | 11 | | 0.197059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090379 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.060424 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.086241 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192761
|
||
|
||
Printed all double excitations greater than 0.053322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4278 %
|
||
|
||
Double Excitation Contribution : 6.5722 %
|
||
|
||
||T1||/||T2|| : 3.7704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.908879 |
|
||
| 3 1 | 1 2 | 6 | | 0.239434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.100026 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121825 |
|
||
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.062489 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.066648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.193316
|
||
|
||
Printed all double excitations greater than 0.051273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1128326833 3.0703334970
|
||
2 0.3879097715 10.5555618318
|
||
3 0.4350823549 11.8391931233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.226062485448523
|
||
@@ 3 2 -123.950985397231477
|
||
@@ 3 3 -123.903812813814540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.2741 %
|
||
|
||
||T1||/||T2|| : 16.6750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.964356 |
|
||
| 3 1 | 2 3 | 12 | | -0.245617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.012154 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.015225 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.012195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199641
|
||
|
||
|
||
Printed all double excitations greater than 0.011973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6925 % / 1.7158 %
|
||
|
||
||T1||/||T2|| : 6.3658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.948576 |
|
||
| 3 1 | 2 2 | 7 | | -0.201782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050435 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049892 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197577
|
||
|
||
|
||
Printed all double excitations greater than 0.031037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5465 % / 1.4822 %
|
||
|
||
||T1||/||T2|| : 6.9494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.953147 |
|
||
| 1 3 | 3 1 | 20 | | 0.208037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.050797 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.057088 |
|
||
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031833 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197961
|
||
|
||
|
||
Printed all double excitations greater than 0.028486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3021898364 8.2230037437
|
||
2 0.3035922361 8.2611649809
|
||
3 0.6941138832 18.8877995610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.036705332316387
|
||
@@ 4 2 -124.035302932613064
|
||
@@ 4 3 -123.644781285565827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0242 %
|
||
|
||
Double Excitation Contribution : 8.9758 %
|
||
|
||
||T1||/||T2|| : 3.1845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.664361 |
|
||
| 3 2 | 1 1 | 7 | | 0.664361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.107127 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.099028 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.099028 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.190813
|
||
|
||
Printed all double excitations greater than 0.059919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7600 %
|
||
|
||
Double Excitation Contribution : 8.2400 %
|
||
|
||
||T1||/||T2|| : 3.3371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.666966 |
|
||
| 3 2 | 1 1 | 7 | | -0.666966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.095001 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.095001 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095001 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.095001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.191583
|
||
|
||
Printed all double excitations greater than 0.057411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4022 %
|
||
|
||
Double Excitation Contribution : 9.5978 %
|
||
|
||
||T1||/||T2|| : 3.0690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.661394 |
|
||
| 3 2 | 2 1 | 8 | | 0.661394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.097944 |
|
||
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.062085 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.105853 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.062085 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.097944 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.105853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.190160
|
||
|
||
Printed all double excitations greater than 0.061961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2968015163 8.0763800930
|
||
2 0.3024832612 8.2309882366
|
||
3 0.6956516268 18.9296436930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.042093652499915
|
||
@@ 4 2 -124.036411907592651
|
||
@@ 4 3 -123.643243541964168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7706 % / 1.9724 %
|
||
|
||
||T1||/||T2|| : 5.9545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.686249 |
|
||
| 3 2 | 1 1 | 7 | | 0.686249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046202 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042013 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042013 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
|
||
Printed all double excitations greater than 0.033124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7918 % / 2.2070 %
|
||
|
||
||T1||/||T2|| : 5.6874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.685852 |
|
||
| 3 2 | 1 1 | 7 | | -0.685852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052977 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044591 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044591 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0891 % / 2.4468 %
|
||
|
||
||T1||/||T2|| : 5.2231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.683619 |
|
||
| 3 2 | 2 1 | 8 | | 0.683619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.049376 |
|
||
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.040275 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.053466 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.040275 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.049376 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.053466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196432
|
||
|
||
|
||
Printed all double excitations greater than 0.037608
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3388951687575457
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3348266139651912
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3430507641093357
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3470284842553184
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3466398997661742
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3466421407773765
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3465481764771567
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3465294435618773
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3465277404534390
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3465289476185518
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3465285048704629
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3465287837585720
|
||
Iter. 12: Coupled cluster CCSD energy : -124.3465287338351999
|
||
Iter. 13: Coupled cluster CCSD energy : -124.3465287152584011
|
||
Iter. 14: Coupled cluster CCSD energy : -124.3465286963462404
|
||
Iter. 15: Coupled cluster CCSD energy : -124.3465286925308249
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.346528692531
|
||
Final 2-norm of the CC vector function: 4.51420923D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
|
||
Total RSTAR energy: -124.3388951688
|
||
|
||
Total CCSD energy: -124.3465286925
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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 0.3184438548 8.6652980835
|
||
2 0.3498750171 9.5205835148
|
||
3 0.4126469111 11.2286936413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.028084837684588
|
||
@@ 1 2 -123.996653675466462
|
||
@@ 1 3 -123.933881781421263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9243 %
|
||
|
||
Double Excitation Contribution : 8.0757 %
|
||
|
||
||T1||/||T2|| : 3.3739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.667452 |
|
||
| 3 3 | 1 1 | 39 | | -0.667452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067949 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.067949 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072904 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072904 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.075601 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.075601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.191754
|
||
|
||
Printed all double excitations greater than 0.056835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5813 %
|
||
|
||
Double Excitation Contribution : 6.4187 %
|
||
|
||
||T1||/||T2|| : 3.8183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.510394 |
|
||
| 2 2 | 1 1 | 34 | | 0.556848 |
|
||
| 3 3 | 1 1 | 39 | | 0.556848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063139 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063139 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.058703 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.087513 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.193475
|
||
|
||
Printed all double excitations greater than 0.050670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9037 %
|
||
|
||
Double Excitation Contribution : 12.0963 %
|
||
|
||
||T1||/||T2|| : 2.6957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.727597 |
|
||
| 2 2 | 1 1 | 34 | | -0.392825 |
|
||
| 3 3 | 1 1 | 39 | | -0.392825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.074604 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.158297 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.096491 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.158297 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.096491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.187514
|
||
|
||
Printed all double excitations greater than 0.069559
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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 0.3011442002 8.1945505332
|
||
2 0.3116255721 8.4797631708
|
||
3 0.3129529347 8.5158825456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.045384492367660
|
||
@@ 1 2 -124.034903120476912
|
||
@@ 1 3 -124.033575757835408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9771 % / 1.2877 %
|
||
|
||
||T1||/||T2|| : 6.5693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.685483 |
|
||
| 3 3 | 1 1 | 39 | | 0.685483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.037969 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035044 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037969 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.035044 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.197722
|
||
|
||
|
||
Printed all double excitations greater than 0.030098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.8650 %
|
||
|
||
||T1||/||T2|| : 9.8055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.937565 |
|
||
| 1 1 | 3 3 | 25 | | 0.298968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024249 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020752 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6695 % / 1.7352 %
|
||
|
||
||T1||/||T2|| : 6.3707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.687233 |
|
||
| 3 3 | 1 1 | 39 | | 0.687233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.037322 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.036193 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037322 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.036193 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.197581
|
||
|
||
|
||
Printed all double excitations greater than 0.031014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.2251384271 6.1263282392
|
||
2 0.4353281702 11.8458820956
|
||
3 0.4619166132 12.5693904358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.121390265470879
|
||
@@ 2 2 -123.911200522370876
|
||
@@ 2 3 -123.884612079290875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4026 %
|
||
|
||
Double Excitation Contribution : 5.5974 %
|
||
|
||
||T1||/||T2|| : 4.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.936204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064631 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048483 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.054915 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.194322
|
||
|
||
Printed all double excitations greater than 0.047318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0253 %
|
||
|
||
Double Excitation Contribution : 11.9747 %
|
||
|
||
||T1||/||T2|| : 2.7113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | -0.364798 |
|
||
| 2 1 | 1 2 | 6 | | 0.835793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150111 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.076402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.187644
|
||
|
||
Printed all double excitations greater than 0.069209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9303 %
|
||
|
||
Double Excitation Contribution : 8.0697 %
|
||
|
||
||T1||/||T2|| : 3.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.870564 |
|
||
| 1 2 | 3 1 | 18 | | 0.210379 |
|
||
| 2 1 | 1 2 | 6 | | 0.308393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.091905 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.067783 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.111409 |
|
||
| 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.067581 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.070754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.191761
|
||
|
||
Printed all double excitations greater than 0.056814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.1217886316 3.3140372467
|
||
2 0.3941607948 10.7256608277
|
||
3 0.4348738504 11.8335194261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.224740060936981
|
||
@@ 2 2 -123.952367897734945
|
||
@@ 2 3 -123.911654842129806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0777 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 13.2410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.963302 |
|
||
| 2 1 | 2 3 | 12 | | -0.246232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5198 % / 2.2964 %
|
||
|
||
||T1||/||T2|| : 5.8744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.940800 |
|
||
| 2 1 | 2 2 | 7 | | -0.202547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 |
|
||
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.038122 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197164
|
||
|
||
|
||
Printed all double excitations greater than 0.033563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.9032 %
|
||
|
||
||T1||/||T2|| : 6.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.939793 |
|
||
| 1 2 | 3 1 | 18 | | 0.239386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046054 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037841 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.047000 |
|
||
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.033473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
|
||
Printed all double excitations greater than 0.029893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.2251384271 6.1263282392
|
||
2 0.4353281702 11.8458820956
|
||
3 0.4619166132 12.5693904358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.121390265470879
|
||
@@ 3 2 -123.911200522370891
|
||
@@ 3 3 -123.884612079290875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4026 %
|
||
|
||
Double Excitation Contribution : 5.5974 %
|
||
|
||
||T1||/||T2|| : 4.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.936204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048483 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064631 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.054915 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.194322
|
||
|
||
Printed all double excitations greater than 0.047318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0253 %
|
||
|
||
Double Excitation Contribution : 11.9747 %
|
||
|
||
||T1||/||T2|| : 2.7113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.364798 |
|
||
| 3 1 | 1 2 | 6 | | 0.835793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.076402 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.187644
|
||
|
||
Printed all double excitations greater than 0.069209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9303 %
|
||
|
||
Double Excitation Contribution : 8.0697 %
|
||
|
||
||T1||/||T2|| : 3.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.870564 |
|
||
| 1 3 | 3 1 | 20 | | 0.210379 |
|
||
| 3 1 | 1 2 | 6 | | 0.308393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.067783 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.091905 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.111409 |
|
||
| 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.067581 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.070754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.191761
|
||
|
||
Printed all double excitations greater than 0.056814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.1217886316 3.3140372467
|
||
2 0.3941607948 10.7256608277
|
||
3 0.4348738504 11.8335194261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.224740060936981
|
||
@@ 3 2 -123.952367897734945
|
||
@@ 3 3 -123.911654842129806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0777 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 13.2410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.963302 |
|
||
| 3 1 | 2 3 | 12 | | -0.246232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5198 % / 2.2964 %
|
||
|
||
||T1||/||T2|| : 5.8744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.940800 |
|
||
| 3 1 | 2 2 | 7 | | -0.202547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 |
|
||
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040518 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.038122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197164
|
||
|
||
|
||
Printed all double excitations greater than 0.033563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.9032 %
|
||
|
||
||T1||/||T2|| : 6.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.939793 |
|
||
| 1 3 | 3 1 | 20 | | 0.239386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037841 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046054 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.047000 |
|
||
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.033473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
|
||
Printed all double excitations greater than 0.029893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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 0.3184410035 8.6652204954
|
||
2 0.3222664536 8.7693162879
|
||
3 0.4306372154 11.7182347227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.028087688995072
|
||
@@ 4 2 -124.024262238895076
|
||
@@ 4 3 -123.915891477153181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9068 %
|
||
|
||
Double Excitation Contribution : 10.0932 %
|
||
|
||
||T1||/||T2|| : 2.9846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.660087 |
|
||
| 3 2 | 1 1 | 7 | | 0.660087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.149541 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075805 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.067214 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068395 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068395 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.067214 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.189638
|
||
|
||
Printed all double excitations greater than 0.063540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0321 %
|
||
|
||
Double Excitation Contribution : 6.9679 %
|
||
|
||
||T1||/||T2|| : 3.6540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.671649 |
|
||
| 3 2 | 1 1 | 7 | | -0.671649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065826 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.068984 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065826 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065826 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.068984 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.192906
|
||
|
||
Printed all double excitations greater than 0.052794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4683 %
|
||
|
||
Double Excitation Contribution : 93.5317 %
|
||
|
||
||T1||/||T2|| : 0.2630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.121079 |
|
||
| 3 2 | 1 1 | 7 | | 0.121079 |
|
||
| 4 1 | 1 3 | 5 | | 0.185713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906187 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.213946 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.213946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.050866
|
||
|
||
Printed all double excitations greater than 0.193424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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 0.3129550666 8.5159405569
|
||
2 0.3164904146 8.6121422715
|
||
3 0.4013884074 10.9223341718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.033573625959136
|
||
@@ 4 2 -124.030038277893354
|
||
@@ 4 3 -123.945140285107755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6693 % / 1.7353 %
|
||
|
||
||T1||/||T2|| : 6.3709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.687234 |
|
||
| 3 2 | 1 1 | 7 | | 0.687234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031913 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.037315 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.036196 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.037315 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.036196 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.197581
|
||
|
||
|
||
Printed all double excitations greater than 0.031013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7016 % / 3.0073 %
|
||
|
||
||T1||/||T2|| : 5.0953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.683276 |
|
||
| 3 2 | 1 1 | 7 | | -0.683276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.095925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.196256
|
||
|
||
|
||
Printed all double excitations greater than 0.038517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8385 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4126 % / 79.7489 %
|
||
|
||
||T1||/||T2|| : 0.4660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.294335 |
|
||
| 3 2 | 1 1 | 7 | | -0.294335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.831491 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.209501 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.209501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.084471
|
||
|
||
|
||
Printed all double excitations greater than 0.181286
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3465286925308249
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3558013868818080
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3550201583696833
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3558453898775014
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3560747219085130
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3560866291340403
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3560719294333836
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3560727360521412
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3560724307768197
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3560724566655580
|
||
Iter. 10: Coupled cluster CC3 energy : -124.3560724462153644
|
||
Iter. 11: Coupled cluster CC3 energy : -124.3560724192505944
|
||
Iter. 12: Coupled cluster CC3 energy : -124.3560724150652845
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.356072415065
|
||
Final 2-norm of the CC vector function: 1.21749820D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
|
||
Total RSTAR energy: -124.3465286925
|
||
|
||
Total CC3 energy: -124.3560724151
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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= 0.412647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3088820230 8.4051074030
|
||
2 0.3309522575 9.0056690328
|
||
3 0.3949024820 10.7458431621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.047190392078519
|
||
@@ 1 2 -124.025120157610459
|
||
@@ 1 3 -123.961169933104543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9627 %
|
||
|
||
Double Excitation Contribution : 13.0373 %
|
||
|
||
||T1||/||T2|| : 2.5827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.647535 |
|
||
| 3 3 | 1 1 | 39 | | -0.647535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097967 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097967 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.117544 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.117544 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091933 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.186508
|
||
|
||
Printed all double excitations greater than 0.072214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9175 %
|
||
|
||
Double Excitation Contribution : 13.0825 %
|
||
|
||
||T1||/||T2|| : 2.5776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.492598 |
|
||
| 2 2 | 1 1 | 34 | | 0.534531 |
|
||
| 3 3 | 1 1 | 39 | | 0.534531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.095265 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.095265 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105023 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.185431 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.105023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.186459
|
||
|
||
Printed all double excitations greater than 0.072340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8038 %
|
||
|
||
Double Excitation Contribution : 89.1962 %
|
||
|
||
||T1||/||T2|| : 0.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.210851 |
|
||
| 2 2 | 1 1 | 34 | | 0.174600 |
|
||
| 3 3 | 1 1 | 39 | | -0.174600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593076 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266612 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593076 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.065738
|
||
|
||
Printed all double excitations greater than 0.188888
|
||
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= 0.394902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309031 8.409169
|
||
2 0.331243 9.013588
|
||
3 0.395210 10.754201
|
||
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= 0.395210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309031 8.409155
|
||
2 0.331240 9.013508
|
||
3 0.395204 10.754058
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.960868045357515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0280 %
|
||
|
||
Double Excitation Contribution : 12.9720 %
|
||
|
||
||T1||/||T2|| : 2.5902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.647794 |
|
||
| 3 3 | 1 1 | 39 | | -0.647794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097667 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097667 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.116972 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.116972 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091687 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.186578
|
||
|
||
Printed all double excitations greater than 0.072033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0318 %
|
||
|
||
Double Excitation Contribution : 12.9682 %
|
||
|
||
||T1||/||T2|| : 2.5906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.492514 |
|
||
| 2 2 | 1 1 | 34 | | 0.535109 |
|
||
| 3 3 | 1 1 | 39 | | 0.535109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.094895 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.094895 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104378 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.183886 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.186582
|
||
|
||
Printed all double excitations greater than 0.072023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8122 %
|
||
|
||
Double Excitation Contribution : 89.1878 %
|
||
|
||
||T1||/||T2|| : 0.3482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.211120 |
|
||
| 2 2 | 1 1 | 34 | | 0.174572 |
|
||
| 3 3 | 1 1 | 39 | | -0.174572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593172 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266733 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593172 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.065764
|
||
|
||
Printed all double excitations greater than 0.188879
|
||
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= 0.331240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309546 8.423171
|
||
2 0.332217 9.040088
|
||
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= 0.332217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309538 8.422947
|
||
2 0.332202 9.039663
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.023870888867279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2434 %
|
||
|
||
Double Excitation Contribution : 12.7566 %
|
||
|
||
||T1||/||T2|| : 2.6152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.648657 |
|
||
| 3 3 | 1 1 | 39 | | -0.648657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096490 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096490 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115112 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115112 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091058 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.186808
|
||
|
||
Printed all double excitations greater than 0.071433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4183 %
|
||
|
||
Double Excitation Contribution : 12.5817 %
|
||
|
||
||T1||/||T2|| : 2.6359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.492950 |
|
||
| 2 2 | 1 1 | 34 | | 0.536731 |
|
||
| 3 3 | 1 1 | 39 | | 0.536731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.093567 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.093567 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.102158 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.178749 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.102158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
Printed all single excitations greater than 0.186996
|
||
|
||
Printed all double excitations greater than 0.070941
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309716 8.427797
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309716 8.427793
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.046356705738603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3206 %
|
||
|
||
Double Excitation Contribution : 12.6794 %
|
||
|
||
||T1||/||T2|| : 2.6243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.648965 |
|
||
| 3 3 | 1 1 | 39 | | -0.648965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096110 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096110 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114465 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.114465 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.090754 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.090754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.186891
|
||
|
||
Printed all double excitations greater than 0.071216
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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= 0.312953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2976534237 8.0995616738
|
||
2 0.3054098380 8.3106244439
|
||
3 0.3072865195 8.3616915442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.058418991363382
|
||
@@ 1 2 -124.050662577043013
|
||
@@ 1 3 -124.048785895581830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9606 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1480 % / 1.8914 %
|
||
|
||
||T1||/||T2|| : 4.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676871 |
|
||
| 3 3 | 1 1 | 39 | | 0.676871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052515 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047903 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052515 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047903 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.195919
|
||
|
||
|
||
Printed all double excitations greater than 0.040196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2518 % / 1.2497 %
|
||
|
||
||T1||/||T2|| : 8.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.938049 |
|
||
| 1 1 | 3 3 | 25 | | 0.290004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025018 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031753 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031753 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027947 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198493
|
||
|
||
|
||
Printed all double excitations greater than 0.024507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6276 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1331 % / 3.2394 %
|
||
|
||
||T1||/||T2|| : 4.6766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.678882 |
|
||
| 3 3 | 1 1 | 39 | | 0.678882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050818 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051320 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050818 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051320 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.195579
|
||
|
||
|
||
Printed all double excitations greater than 0.041821
|
||
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= 0.307287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297683 8.100369
|
||
2 0.305438 8.311389
|
||
3 0.307323 8.362675
|
||
|
||
Converged root to diff. -0.000036 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.048749745844248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9673 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1433 % / 1.8894 %
|
||
|
||
||T1||/||T2|| : 4.8782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676899 |
|
||
| 3 3 | 1 1 | 39 | | 0.676899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052476 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047877 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052476 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047877 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
|
||
Printed all double excitations greater than 0.040163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 1.2492 %
|
||
|
||
||T1||/||T2|| : 8.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.938030 |
|
||
| 1 1 | 3 3 | 25 | | 0.289994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031748 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031748 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027942 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6349 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1312 % / 3.2339 %
|
||
|
||
||T1||/||T2|| : 4.6807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.678907 |
|
||
| 3 3 | 1 1 | 39 | | 0.678907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050772 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051291 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050772 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051291 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.195586
|
||
|
||
|
||
Printed all double excitations greater than 0.041786
|
||
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= 0.305438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297679 8.100264
|
||
2 0.305444 8.311555
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.050628381767396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9701 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1408 % / 1.8890 %
|
||
|
||
||T1||/||T2|| : 4.8800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676922 |
|
||
| 3 3 | 1 1 | 39 | | 0.676922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052449 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047864 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052449 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047864 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
|
||
Printed all double excitations greater than 0.040149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 1.2491 %
|
||
|
||
||T1||/||T2|| : 8.1017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.938037 |
|
||
| 1 1 | 3 3 | 25 | | 0.289995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031742 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031742 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027939 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024500
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297707 8.101019
|
||
|
||
Converged root to diff. -0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.058365434851396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9805 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1331 % / 1.8864 %
|
||
|
||
||T1||/||T2|| : 4.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676965 |
|
||
| 3 3 | 1 1 | 39 | | 0.676965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052387 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047809 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052387 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047809 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.091788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
|
||
Printed all double excitations greater than 0.040097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.461917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2230599064 6.0697688159
|
||
2 0.4157446784 11.3129881779
|
||
3 0.4555831875 12.3970491549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.133012508627147
|
||
@@ 2 2 -123.940327736637883
|
||
@@ 2 3 -123.900489227555823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3302 %
|
||
|
||
Double Excitation Contribution : 6.6698 %
|
||
|
||
||T1||/||T2|| : 3.7407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.933464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059220 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065599 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070136 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056466 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.5850 %
|
||
|
||
Double Excitation Contribution : 28.4150 %
|
||
|
||
||T1||/||T2|| : 1.5872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | -0.226233 |
|
||
| 2 1 | 1 2 | 6 | | 0.788877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325694 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190927 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169216
|
||
|
||
Printed all double excitations greater than 0.106611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5077 %
|
||
|
||
Double Excitation Contribution : 19.4923 %
|
||
|
||
||T1||/||T2|| : 2.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.835659 |
|
||
| 1 2 | 3 1 | 18 | | 0.220959 |
|
||
| 2 1 | 1 2 | 6 | | 0.206095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133878 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112250 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104895 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157602 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.233320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.179452
|
||
|
||
Printed all double excitations greater than 0.088300
|
||
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= 0.455583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223081 6.070333
|
||
2 0.415854 11.315963
|
||
3 0.455634 12.398421
|
||
|
||
Converged root to diff. -0.000050 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.900438799419220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3342 %
|
||
|
||
Double Excitation Contribution : 6.6658 %
|
||
|
||
||T1||/||T2|| : 3.7419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.933478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059134 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065594 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070050 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056461 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193219
|
||
|
||
Printed all double excitations greater than 0.051636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6722 %
|
||
|
||
Double Excitation Contribution : 28.3278 %
|
||
|
||
||T1||/||T2|| : 1.5906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | -0.226782 |
|
||
| 2 1 | 1 2 | 6 | | 0.789233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325016 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190338 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169319
|
||
|
||
Printed all double excitations greater than 0.106448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5901 %
|
||
|
||
Double Excitation Contribution : 19.4099 %
|
||
|
||
||T1||/||T2|| : 2.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.835968 |
|
||
| 1 2 | 3 1 | 18 | | 0.220994 |
|
||
| 2 1 | 1 2 | 6 | | 0.206704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133724 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112053 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104454 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157417 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.232358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.179544
|
||
|
||
Printed all double excitations greater than 0.088113
|
||
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= 0.415854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223206 6.073743
|
||
2 0.416526 11.334249
|
||
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= 0.416526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223204 6.073692
|
||
2 0.416515 11.333937
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.939557869251004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3607 %
|
||
|
||
Double Excitation Contribution : 6.6393 %
|
||
|
||
||T1||/||T2|| : 3.7499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.933572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.058526 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065581 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.069480 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056435 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193247
|
||
|
||
Printed all double excitations greater than 0.051534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.2275 %
|
||
|
||
Double Excitation Contribution : 27.7725 %
|
||
|
||
||T1||/||T2|| : 1.6127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | -0.230197 |
|
||
| 2 1 | 1 2 | 6 | | 0.791526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.320180 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.186519 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169973
|
||
|
||
Printed all double excitations greater than 0.105399
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223753 6.088620
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223751 6.088585
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.132321036435897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4735 %
|
||
|
||
Double Excitation Contribution : 6.5265 %
|
||
|
||
||T1||/||T2|| : 3.7845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.933953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.056036 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065515 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.067120 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056319 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193363
|
||
|
||
Printed all double excitations greater than 0.051094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.434874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1223144880 3.3283465288
|
||
2 0.3806191398 10.3571736511
|
||
3 0.4207475637 11.4491236108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.233757927015631
|
||
@@ 2 2 -123.975453275252136
|
||
@@ 2 3 -123.935324851383342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1113 % / 0.6408 %
|
||
|
||
||T1||/||T2|| : 11.4874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.964103 |
|
||
| 2 1 | 2 3 | 12 | | -0.239119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018836 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7646 % / 8.2720 %
|
||
|
||
||T1||/||T2|| : 2.8391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.908708 |
|
||
| 2 1 | 2 2 | 7 | | -0.197831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.137488 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.160010 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.151077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.188641
|
||
|
||
|
||
Printed all double excitations greater than 0.066443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.9493 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7033 % / 30.3475 %
|
||
|
||
||T1||/||T2|| : 1.1739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.571096 |
|
||
| 1 2 | 3 1 | 18 | | 0.170561 |
|
||
| 2 1 | 1 2 | 6 | | 0.440325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143414 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.311233 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.251051 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.388268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.152249
|
||
|
||
|
||
Printed all double excitations greater than 0.129693
|
||
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= 0.420748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122338 3.328996
|
||
2 0.380890 10.364537
|
||
3 0.421309 11.464407
|
||
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= 0.421309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122338 3.328983
|
||
2 0.380887 10.364459
|
||
3 0.421295 11.464012
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.934777710455293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.6397 %
|
||
|
||
||T1||/||T2|| : 11.4980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.964099 |
|
||
| 2 1 | 2 3 | 12 | | -0.239160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018783 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2034 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6890 % / 8.1075 %
|
||
|
||
||T1||/||T2|| : 2.8744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.909929 |
|
||
| 2 1 | 2 2 | 7 | | -0.198104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.134976 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157656 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.148566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.188895
|
||
|
||
|
||
Printed all double excitations greater than 0.065716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4724 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5316 % / 29.9960 %
|
||
|
||
||T1||/||T2|| : 1.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.586736 |
|
||
| 1 2 | 3 1 | 18 | | 0.174559 |
|
||
| 2 1 | 1 2 | 6 | | 0.425073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143535 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.309014 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.249643 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.385745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.152934
|
||
|
||
|
||
Printed all double excitations greater than 0.128884
|
||
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= 0.380887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122403 3.330743
|
||
2 0.381583 10.383390
|
||
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= 0.381583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122402 3.330730
|
||
2 0.381583 10.383398
|
||
|
||
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 -123.974489550223950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1102 % / 0.6365 %
|
||
|
||
||T1||/||T2|| : 11.5292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.964079 |
|
||
| 2 1 | 2 3 | 12 | | -0.239325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018630 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.017282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8441 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4876 % / 7.6683 %
|
||
|
||
||T1||/||T2|| : 2.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.913141 |
|
||
| 2 1 | 2 2 | 7 | | -0.198940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.128082 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.150958 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.141624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.189572
|
||
|
||
|
||
Printed all double excitations greater than 0.063737
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122765 3.340601
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122765 3.340596
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.233307752820750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.6183 %
|
||
|
||
||T1||/||T2|| : 11.7080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.963989 |
|
||
| 2 1 | 2 3 | 12 | | -0.240130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.017818 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.461917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2230599064 6.0697688159
|
||
2 0.4157446784 11.3129881779
|
||
3 0.4555831875 12.3970491549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.133012508627147
|
||
@@ 3 2 -123.940327736637883
|
||
@@ 3 3 -123.900489227555823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3302 %
|
||
|
||
Double Excitation Contribution : 6.6698 %
|
||
|
||
||T1||/||T2|| : 3.7407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.933464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070136 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065599 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059220 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056466 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.5850 %
|
||
|
||
Double Excitation Contribution : 28.4150 %
|
||
|
||
||T1||/||T2|| : 1.5872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.226233 |
|
||
| 3 1 | 1 2 | 6 | | 0.788877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190927 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325694 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169216
|
||
|
||
Printed all double excitations greater than 0.106611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5077 %
|
||
|
||
Double Excitation Contribution : 19.4923 %
|
||
|
||
||T1||/||T2|| : 2.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.835659 |
|
||
| 1 3 | 3 1 | 20 | | 0.220959 |
|
||
| 3 1 | 1 2 | 6 | | 0.206095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112250 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133878 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104895 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157602 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.233320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.179452
|
||
|
||
Printed all double excitations greater than 0.088300
|
||
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= 0.455583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223081 6.070333
|
||
2 0.415854 11.315963
|
||
3 0.455634 12.398421
|
||
|
||
Converged root to diff. -0.000050 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.900438799419220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3342 %
|
||
|
||
Double Excitation Contribution : 6.6658 %
|
||
|
||
||T1||/||T2|| : 3.7419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.933478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070050 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065594 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059134 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056461 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193219
|
||
|
||
Printed all double excitations greater than 0.051636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6722 %
|
||
|
||
Double Excitation Contribution : 28.3278 %
|
||
|
||
||T1||/||T2|| : 1.5906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.226782 |
|
||
| 3 1 | 1 2 | 6 | | 0.789233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190338 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325016 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169319
|
||
|
||
Printed all double excitations greater than 0.106448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5901 %
|
||
|
||
Double Excitation Contribution : 19.4099 %
|
||
|
||
||T1||/||T2|| : 2.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.835968 |
|
||
| 1 3 | 3 1 | 20 | | 0.220994 |
|
||
| 3 1 | 1 2 | 6 | | 0.206704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112053 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133724 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104454 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157417 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.232358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.179544
|
||
|
||
Printed all double excitations greater than 0.088113
|
||
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= 0.415854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223206 6.073743
|
||
2 0.416526 11.334249
|
||
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= 0.416526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223204 6.073692
|
||
2 0.416515 11.333937
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.939557869251004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3607 %
|
||
|
||
Double Excitation Contribution : 6.6393 %
|
||
|
||
||T1||/||T2|| : 3.7499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.933572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069480 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065581 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.058526 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056435 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193247
|
||
|
||
Printed all double excitations greater than 0.051534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.2275 %
|
||
|
||
Double Excitation Contribution : 27.7725 %
|
||
|
||
||T1||/||T2|| : 1.6127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.230197 |
|
||
| 3 1 | 1 2 | 6 | | 0.791526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.186519 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.320180 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.169973
|
||
|
||
Printed all double excitations greater than 0.105399
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223753 6.088620
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223751 6.088585
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.132321036435897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4735 %
|
||
|
||
Double Excitation Contribution : 6.5265 %
|
||
|
||
||T1||/||T2|| : 3.7845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.933953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067120 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065515 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.056036 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056319 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193363
|
||
|
||
Printed all double excitations greater than 0.051094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.434874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1223144880 3.3283465288
|
||
2 0.3806191398 10.3571736511
|
||
3 0.4207475637 11.4491236108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.233757927015631
|
||
@@ 3 2 -123.975453275252136
|
||
@@ 3 3 -123.935324851383342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1113 % / 0.6408 %
|
||
|
||
||T1||/||T2|| : 11.4874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.964103 |
|
||
| 3 1 | 2 3 | 12 | | -0.239119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018836 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7646 % / 8.2720 %
|
||
|
||
||T1||/||T2|| : 2.8391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.908708 |
|
||
| 3 1 | 2 2 | 7 | | -0.197831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.160010 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.137488 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.151077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.188641
|
||
|
||
|
||
Printed all double excitations greater than 0.066443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.9493 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7033 % / 30.3475 %
|
||
|
||
||T1||/||T2|| : 1.1739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.571096 |
|
||
| 1 3 | 3 1 | 20 | | 0.170561 |
|
||
| 3 1 | 1 2 | 6 | | 0.440325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.251051 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143414 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.311233 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.388268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.152249
|
||
|
||
|
||
Printed all double excitations greater than 0.129693
|
||
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= 0.420748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122338 3.328996
|
||
2 0.380890 10.364537
|
||
3 0.421309 11.464407
|
||
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= 0.421309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122338 3.328983
|
||
2 0.380887 10.364459
|
||
3 0.421295 11.464012
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.934777710455293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.6397 %
|
||
|
||
||T1||/||T2|| : 11.4980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.964099 |
|
||
| 3 1 | 2 3 | 12 | | -0.239160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018783 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2034 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6890 % / 8.1075 %
|
||
|
||
||T1||/||T2|| : 2.8744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.909929 |
|
||
| 3 1 | 2 2 | 7 | | -0.198104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157656 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.134976 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.148566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.188895
|
||
|
||
|
||
Printed all double excitations greater than 0.065716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4724 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5316 % / 29.9960 %
|
||
|
||
||T1||/||T2|| : 1.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.586736 |
|
||
| 1 3 | 3 1 | 20 | | 0.174559 |
|
||
| 3 1 | 1 2 | 6 | | 0.425073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.249643 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143535 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.309014 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.385745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.152934
|
||
|
||
|
||
Printed all double excitations greater than 0.128884
|
||
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= 0.380887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122403 3.330743
|
||
2 0.381583 10.383390
|
||
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= 0.381583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122402 3.330730
|
||
2 0.381583 10.383398
|
||
|
||
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 -123.974489550223950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1102 % / 0.6365 %
|
||
|
||
||T1||/||T2|| : 11.5292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.964079 |
|
||
| 3 1 | 2 3 | 12 | | -0.239325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018630 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.017282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8441 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4876 % / 7.6683 %
|
||
|
||
||T1||/||T2|| : 2.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.913141 |
|
||
| 3 1 | 2 2 | 7 | | -0.198940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.150958 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.128082 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.141624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.189572
|
||
|
||
|
||
Printed all double excitations greater than 0.063737
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122765 3.340601
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122765 3.340596
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.233307752820750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.6183 %
|
||
|
||
||T1||/||T2|| : 11.7080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.963989 |
|
||
| 3 1 | 2 3 | 12 | | -0.240130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.017818 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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= 0.430637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3087241007 8.4008101203
|
||
2 0.3135507388 8.5321496240
|
||
3 0.3945827348 10.7371424004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.047348314317759
|
||
@@ 4 2 -124.042521676221881
|
||
@@ 4 3 -123.961489680222343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1305 %
|
||
|
||
Double Excitation Contribution : 16.8695 %
|
||
|
||
||T1||/||T2|| : 2.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.633089 |
|
||
| 3 2 | 1 1 | 7 | | 0.633089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.180301 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118913 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.096159 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.112163 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112163 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096159 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.118913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.182352
|
||
|
||
Printed all double excitations greater than 0.082145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9680 %
|
||
|
||
Double Excitation Contribution : 13.0320 %
|
||
|
||
||T1||/||T2|| : 2.5833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.647834 |
|
||
| 3 2 | 1 1 | 7 | | -0.647834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112371 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.098339 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112371 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112371 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.098339 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.186513
|
||
|
||
Printed all double excitations greater than 0.072200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3126 %
|
||
|
||
Double Excitation Contribution : 93.6874 %
|
||
|
||
||T1||/||T2|| : 0.2596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.133554 |
|
||
| 3 2 | 1 1 | 7 | | 0.133554 |
|
||
| 4 1 | 1 3 | 5 | | 0.160988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906751 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203704 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.050250
|
||
|
||
Printed all double excitations greater than 0.193585
|
||
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= 0.394583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309037 8.409319
|
||
2 0.313825 8.539603
|
||
3 0.395217 10.754392
|
||
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= 0.395217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309032 8.409181
|
||
2 0.313820 8.539474
|
||
3 0.395206 10.754092
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.960866777850626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3177 %
|
||
|
||
Double Excitation Contribution : 16.6823 %
|
||
|
||
||T1||/||T2|| : 2.2348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.633837 |
|
||
| 3 2 | 1 1 | 7 | | 0.633837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.179414 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117831 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.095540 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111064 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111064 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.095540 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.182557
|
||
|
||
Printed all double excitations greater than 0.081688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1347 %
|
||
|
||
Double Excitation Contribution : 12.8653 %
|
||
|
||
||T1||/||T2|| : 2.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.648491 |
|
||
| 3 2 | 1 1 | 7 | | -0.648491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111168 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.097732 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111168 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111168 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.097732 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.186692
|
||
|
||
Printed all double excitations greater than 0.071737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3193 %
|
||
|
||
Double Excitation Contribution : 93.6807 %
|
||
|
||
||T1||/||T2|| : 0.2597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.133463 |
|
||
| 3 2 | 1 1 | 7 | | 0.133463 |
|
||
| 4 1 | 1 3 | 5 | | 0.161400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906946 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203922 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.050276
|
||
|
||
Printed all double excitations greater than 0.193578
|
||
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= 0.313820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309680 8.426825
|
||
2 0.314391 8.555015
|
||
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= 0.314391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309676 8.426718
|
||
2 0.314386 8.554875
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.041686519244436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7051 %
|
||
|
||
Double Excitation Contribution : 16.2949 %
|
||
|
||
||T1||/||T2|| : 2.2665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.635379 |
|
||
| 3 2 | 1 1 | 7 | | 0.635379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177544 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115588 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094189 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108798 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108798 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094189 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.182981
|
||
|
||
Printed all double excitations greater than 0.080734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4759 %
|
||
|
||
Double Excitation Contribution : 12.5241 %
|
||
|
||
||T1||/||T2|| : 2.6428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.649827 |
|
||
| 3 2 | 1 1 | 7 | | -0.649827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108696 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.096425 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108696 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108696 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096425 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.187057
|
||
|
||
Printed all double excitations greater than 0.070779
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309715 8.427767
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.046357661462210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7203 %
|
||
|
||
Double Excitation Contribution : 16.2797 %
|
||
|
||
||T1||/||T2|| : 2.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.635439 |
|
||
| 3 2 | 1 1 | 7 | | 0.635439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177519 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115486 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094154 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108699 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108699 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094154 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.182998
|
||
|
||
Printed all double excitations greater than 0.080696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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= 0.401388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3068071796 8.3486480430
|
||
2 0.3073740005 8.3640720228
|
||
3 0.3558659789 9.6836058801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.049265235446555
|
||
@@ 4 2 -124.048698414600807
|
||
@@ 4 3 -124.000206436129886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1606 % / 3.3490 %
|
||
|
||
||T1||/||T2|| : 4.6016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.678325 |
|
||
| 3 2 | 1 1 | 7 | | 0.678325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056359 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051548 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.052130 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050395 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050395 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051548 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.052130 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
|
||
Printed all double excitations greater than 0.042472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5910 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3216 % / 6.0874 %
|
||
|
||
||T1||/||T2|| : 3.5351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.668530 |
|
||
| 3 2 | 1 1 | 7 | | -0.668530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.150989 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061185 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.192448
|
||
|
||
|
||
Printed all double excitations greater than 0.054439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.2816 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5063 % / 65.2121 %
|
||
|
||
||T1||/||T2|| : 0.6590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.382183 |
|
||
| 3 2 | 1 1 | 7 | | -0.382183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.190083 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.734298 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.178884 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.178884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.110057
|
||
|
||
|
||
Printed all double excitations greater than 0.166995
|
||
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= 0.355866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307054 8.355354
|
||
2 0.307734 8.373855
|
||
3 0.356869 9.710903
|
||
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= 0.356869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307061 8.355565
|
||
2 0.307739 8.373993
|
||
3 0.356849 9.710352
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.999223539485683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5627 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1453 % / 3.2920 %
|
||
|
||
||T1||/||T2|| : 4.6407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.678615 |
|
||
| 3 2 | 1 1 | 7 | | 0.678615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055526 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051132 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051754 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049544 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049544 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051132 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051754 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
|
||
Printed all double excitations greater than 0.042130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7391 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3007 % / 5.9602 %
|
||
|
||
||T1||/||T2|| : 3.5739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.669096 |
|
||
| 3 2 | 1 1 | 7 | | -0.669096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.148822 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.060403 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.192602
|
||
|
||
|
||
Printed all double excitations greater than 0.053892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9459 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4644 % / 65.5897 %
|
||
|
||
||T1||/||T2|| : 0.6538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.380090 |
|
||
| 3 2 | 1 1 | 7 | | -0.380090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.189225 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.737256 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.179710 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.179710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.109446
|
||
|
||
|
||
Printed all double excitations greater than 0.167397
|
||
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= 0.307739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307307 8.362251
|
||
2 0.308105 8.383971
|
||
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= 0.308105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307310 8.362326
|
||
2 0.308108 8.384041
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.047964566589883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1306 % / 3.2349 %
|
||
|
||
||T1||/||T2|| : 4.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.678907 |
|
||
| 3 2 | 1 1 | 7 | | 0.678907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.195586
|
||
|
||
|
||
Printed all double excitations greater than 0.041788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8874 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2800 % / 5.8326 %
|
||
|
||
||T1||/||T2|| : 3.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.669670 |
|
||
| 3 2 | 1 1 | 7 | | -0.669670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.146618 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.059648 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
|
||
Printed all double excitations greater than 0.053339
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307304 8.362164
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.048768529109267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1306 % / 3.2349 %
|
||
|
||
||T1||/||T2|| : 4.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.678907 |
|
||
| 3 2 | 1 1 | 7 | | 0.678907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.195586
|
||
|
||
|
||
Printed all double excitations greater than 0.041788
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
Total MP2 energy: -124.3299329231
|
||
Total CC2 energy: -124.3388951688
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3021910 | 8.22303 | 66323.250 | 93.08 |
|
||
| ^1A1 | 2 | 0.3137374 | 8.53723 | 68857.394 | 90.99 |
|
||
| ^1A1 | 3 | 0.4018212 | 10.93411 | 88189.560 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2870379 | 7.81070 | 62997.529 | 97.52 |
|
||
| ^3A1 | 2 | 0.2968049 | 8.07647 | 65141.140 | 97.26 |
|
||
| ^3A1 | 3 | 0.3049488 | 8.29808 | 66928.526 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 |
|
||
| ^1B1 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 |
|
||
| ^1B1 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 |
|
||
| ^3B1 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 |
|
||
| ^3B1 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 |
|
||
| ^1B2 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 |
|
||
| ^1B2 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 |
|
||
| ^3B2 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 |
|
||
| ^3B2 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3021898 | 8.22300 | 66323.002 | 91.02 |
|
||
| ^1A2 | 2 | 0.3035922 | 8.26116 | 66630.793 | 91.76 |
|
||
| ^1A2 | 3 | 0.6941139 | 18.88780 | 152340.387 | 90.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2968015 | 8.07638 | 65140.403 | 97.26 |
|
||
| ^3A2 | 2 | 0.3024833 | 8.23099 | 66387.402 | 97.00 |
|
||
| ^3A2 | 3 | 0.6956516 | 18.92964 | 152677.883 | 96.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0367042050
|
||
2 ^1A1 -124.0251577932
|
||
3 ^1A1 -123.9370739657
|
||
1 ^3A1 -124.0518573033
|
||
2 ^3A1 -124.0420902930
|
||
3 ^3A1 -124.0339463614
|
||
1 ^1B1 -124.1156158967
|
||
2 ^1B1 -123.9070589498
|
||
3 ^1B1 -123.8788753700
|
||
1 ^3B1 -124.2260624854
|
||
2 ^3B1 -123.9509853972
|
||
3 ^3B1 -123.9038128138
|
||
1 ^1B2 -124.1156158967
|
||
2 ^1B2 -123.9070589498
|
||
3 ^1B2 -123.8788753700
|
||
1 ^3B2 -124.2260624854
|
||
2 ^3B2 -123.9509853972
|
||
3 ^3B2 -123.9038128138
|
||
1 ^1A2 -124.0367053323
|
||
2 ^1A2 -124.0353029326
|
||
3 ^1A2 -123.6447812856
|
||
1 ^3A2 -124.0420936525
|
||
2 ^3A2 -124.0364119076
|
||
3 ^3A2 -123.6432435420
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
Total RSTAR energy: -124.3388951688
|
||
Total CCSD energy: -124.3465286925
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3184439 | 8.66530 | 69890.347 | 91.92 |
|
||
| ^1A1 | 2 | 0.3498750 | 9.52058 | 76788.690 | 93.58 |
|
||
| ^1A1 | 3 | 0.4126469 | 11.22869 | 90565.528 | 87.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3011442 | 8.19455 | 66093.512 | 97.74 |
|
||
| ^3A1 | 2 | 0.3116256 | 8.47976 | 68393.907 | 98.97 |
|
||
| ^3A1 | 3 | 0.3129529 | 8.51588 | 68685.229 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 |
|
||
| ^1B1 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 |
|
||
| ^1B1 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 |
|
||
| ^3B1 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 |
|
||
| ^3B1 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 |
|
||
| ^1B2 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 |
|
||
| ^1B2 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 |
|
||
| ^3B2 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 |
|
||
| ^3B2 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3184410 | 8.66522 | 69889.721 | 89.91 |
|
||
| ^1A2 | 2 | 0.3222665 | 8.76932 | 70729.310 | 93.03 |
|
||
| ^1A2 | 3 | 0.4306372 | 11.71823 | 94513.943 | 6.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3129551 | 8.51594 | 68685.697 | 97.60 |
|
||
| ^3A2 | 2 | 0.3164904 | 8.61214 | 69461.616 | 96.29 |
|
||
| ^3A2 | 3 | 0.4013884 | 10.92233 | 88094.572 | 17.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0280848377
|
||
2 ^1A1 -123.9966536755
|
||
3 ^1A1 -123.9338817814
|
||
1 ^3A1 -124.0453844924
|
||
2 ^3A1 -124.0349031205
|
||
3 ^3A1 -124.0335757578
|
||
1 ^1B1 -124.1213902655
|
||
2 ^1B1 -123.9112005224
|
||
3 ^1B1 -123.8846120793
|
||
1 ^3B1 -124.2247400609
|
||
2 ^3B1 -123.9523678977
|
||
3 ^3B1 -123.9116548421
|
||
1 ^1B2 -124.1213902655
|
||
2 ^1B2 -123.9112005224
|
||
3 ^1B2 -123.8846120793
|
||
1 ^3B2 -124.2247400609
|
||
2 ^3B2 -123.9523678977
|
||
3 ^3B2 -123.9116548421
|
||
1 ^1A2 -124.0280876890
|
||
2 ^1A2 -124.0242622389
|
||
3 ^1A2 -123.9158914772
|
||
1 ^3A2 -124.0335736260
|
||
2 ^3A2 -124.0300382779
|
||
3 ^3A2 -123.9451402851
|
||
|
||
|
||
Total SCF energy: -124.0702489707
|
||
Total RSTAR energy: -124.3465286925
|
||
Total CC3 energy: -124.3560724151
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3097157 | 8.42779 | 67974.741 | 87.32 |
|
||
| ^1A1 | 2 | 0.3322015 | 9.03966 | 72909.807 | 87.42 |
|
||
| ^1A1 | 3 | 0.3952044 | 10.75406 | 86737.333 | 10.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2977070 | 8.10102 | 65339.129 | 95.98 |
|
||
| ^3A1 | 2 | 0.3054440 | 8.31155 | 67037.216 | 98.50 |
|
||
| ^3A1 | 3 | 0.3073227 | 8.36268 | 67449.529 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 |
|
||
| ^1B1 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 |
|
||
| ^1B1 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 |
|
||
| ^3B1 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 |
|
||
| ^3B1 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 |
|
||
| ^1B2 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 |
|
||
| ^1B2 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 |
|
||
| ^3B2 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 |
|
||
| ^3B2 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3097148 | 8.42777 | 67974.531 | 83.72 |
|
||
| ^1A2 | 2 | 0.3143859 | 8.55488 | 68999.728 | 87.48 |
|
||
| ^1A2 | 3 | 0.3952056 | 10.75409 | 86737.611 | 6.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3073039 | 8.36216 | 67445.406 | 95.63 |
|
||
| ^3A2 | 2 | 0.3081078 | 8.38404 | 67621.856 | 92.89 |
|
||
| ^3A2 | 3 | 0.3568489 | 9.71035 | 78319.275 | 29.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0463567057
|
||
2 ^1A1 -124.0238708889
|
||
3 ^1A1 -123.9608680454
|
||
1 ^3A1 -124.0583654349
|
||
2 ^3A1 -124.0506283818
|
||
3 ^3A1 -124.0487497458
|
||
1 ^1B1 -124.1323210364
|
||
2 ^1B1 -123.9395578693
|
||
3 ^1B1 -123.9004387994
|
||
1 ^3B1 -124.2333077528
|
||
2 ^3B1 -123.9744895502
|
||
3 ^3B1 -123.9347777105
|
||
1 ^1B2 -124.1323210364
|
||
2 ^1B2 -123.9395578693
|
||
3 ^1B2 -123.9004387994
|
||
1 ^3B2 -124.2333077528
|
||
2 ^3B2 -123.9744895502
|
||
3 ^3B2 -123.9347777105
|
||
1 ^1A2 -124.0463576615
|
||
2 ^1A2 -124.0416865192
|
||
3 ^1A2 -123.9608667779
|
||
1 ^3A2 -124.0487685291
|
||
2 ^3A2 -124.0479645666
|
||
3 ^3A2 -123.9992235395
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1003.437 150.487
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:41:28 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 minutes 44 seconds
|
||
Total wall time used in DALTON: 2 minutes 31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:41:28 2019
|
||
Host name : nazare063.cluster
|