8471 lines
358 KiB
Plaintext
8471 lines
358 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)
|
||
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)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:19 2019
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||
Host name : nazare072.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 1.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
Nuclear charge: 3.00000
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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 = 3 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
Atomic type no. 2
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--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.17584557 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.22415443 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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1758455750
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.483673 0.000000 1.000000 0.000000
|
||
IC 0.483673 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1044877.94 MHz ( 34.853377 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
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 0.69661770 1.77062547 5.90617082
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.24 seconds
|
||
Total CPU time used in HERMIT: 0.26 seconds
|
||
Total wall time used in HERMIT: 0.07 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: 4 1 1 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
|
||
-2.570353 -0.508791 -0.154799 -0.070057
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:19 2019
|
||
Host name : nazare072.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 4
|
||
@ 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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.61539417326 1.18D+00 -7.62D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.844541
|
||
@ MULPOP Li 0.45; H -0.45;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.66927209938 2.26D-01 -5.39D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.886301
|
||
@ MULPOP Li -0.18; H 0.18;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.67637585204 6.78D-02 -7.10D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.891018
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.67819195205 2.64D-02 -1.82D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.892489
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.67865846661 5.99D-03 -4.67D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.893013
|
||
@ MULPOP Li -0.30; H 0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.67868913293 9.25D-04 -3.07D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.893083
|
||
@ MULPOP Li -0.30; H 0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.67868975732 8.71D-05 -6.24D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.893101
|
||
@ MULPOP Li -0.30; H 0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.67868975991 9.35D-06 -2.58D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.893101
|
||
@ MULPOP Li -0.30; H 0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.67868975993 1.08D-06 -2.11D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.893101
|
||
@ MULPOP Li -0.30; H 0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.67868975993 3.73D-07 -3.82D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.678689759928 3.73D-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 : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.51565283 -0.30583260 0.00541362 0.06275367 0.10618487
|
||
0.21154577 0.23583599 0.23980452 0.37852504 0.56696838
|
||
0.64956234 0.73335662 0.75229888 0.78682627 1.08049452
|
||
1.30763384 1.82160905 2.06488349 2.49811384 3.70803873
|
||
4.68445646 4.83058681
|
||
|
||
2 B1 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
|
||
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
|
||
4.65726693
|
||
|
||
3 B2 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
|
||
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
|
||
4.65726693
|
||
|
||
4 A2 0.23583599 0.73335662 0.78682627 3.70803873
|
||
|
||
E(LUMO) : 0.00541362 au (symmetry 1)
|
||
- E(HOMO) : -0.30583260 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31124622 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.172 0.025
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.678689759928
|
||
@ Nuclear repulsion: 2.142857142857
|
||
@ Electronic energy: -9.821546902785
|
||
|
||
@ Final gradient norm: 0.000000373168
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:19 2019
|
||
Host name : nazare072.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 Li :s 1.0069 0.0482 -0.0554 0.0128 -0.1629 -0.0103 0.0000
|
||
2 Li :s 0.0981 1.7416 -0.1109 0.1367 -1.5224 -0.0906 0.0000
|
||
3 Li :s -0.0335 -0.3689 0.1792 3.3294 -0.1463 1.4823 -0.0000
|
||
4 Li :s -0.0495 -0.8141 1.2641 -1.0223 3.3010 0.5442 -0.0000
|
||
5 Li :pz -0.0083 1.5261 -0.2513 0.8083 1.7370 0.1288 0.0000
|
||
6 Li :pz 0.0075 -0.6510 0.1194 1.3325 -0.2069 -0.2337 -0.0000
|
||
7 Li :pz 0.0029 -0.5930 -0.4423 -1.7843 -1.0701 0.2722 -0.0000
|
||
8 Li :dxx 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 0.1258
|
||
9 Li :dyy 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 -0.1258
|
||
10 Li :dzz 0.0013 0.0208 0.0115 0.0463 0.0172 0.0347 -0.0000
|
||
11 Li :dxx -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 -0.5844
|
||
12 Li :dyy -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 0.5844
|
||
13 Li :dzz -0.0008 -0.0226 -0.0337 0.2458 -0.5361 0.7260 -0.0000
|
||
14 Li :fxxz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 0.0253
|
||
15 Li :fyyz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 -0.0253
|
||
16 Li :fzzz 0.0012 -0.0000 0.0055 0.0765 -0.0474 0.1634 -0.0000
|
||
17 H :s 0.1727 0.9467 -0.1515 0.0671 0.1065 0.3171 -0.0000
|
||
18 H :s -0.0790 -0.2475 -0.0160 0.4589 -0.6566 0.5579 -0.0000
|
||
19 H :s -0.0891 -0.3685 -0.3484 -3.6795 0.2606 -3.5329 0.0000
|
||
20 H :pz -0.0128 -0.0101 0.0053 0.0023 0.0049 -0.0014 -0.0000
|
||
21 H :pz 0.0025 -0.0267 0.0228 -0.0800 0.1656 -0.1794 0.0000
|
||
22 H :dxx -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 -0.0057
|
||
23 H :dyy -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 0.0057
|
||
24 H :dzz 0.0019 0.0105 -0.0042 -0.0107 -0.0068 0.0173 0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0942 -0.3463 0.2066 0.1030 0.0000
|
||
2 Li :s 0.6755 -0.7073 0.7959 0.6794 0.0000
|
||
3 Li :s -11.9345 1.5135 -20.3944 -5.0721 -0.0000
|
||
4 Li :s 0.3084 2.6520 -0.2494 -0.0667 -0.0000
|
||
5 Li :pz -0.0659 2.1991 -4.9695 -4.0891 0.0000
|
||
6 Li :pz -4.5661 -0.8907 -1.9629 0.5244 -0.0000
|
||
7 Li :pz 1.1623 -0.9717 2.5115 1.9502 0.0000
|
||
8 Li :dxx -0.2693 -0.1702 -0.7091 0.6505 0.6238
|
||
9 Li :dyy -0.2693 -0.1702 -0.7091 0.6505 -0.6238
|
||
10 Li :dzz -0.1440 0.1460 -0.2583 -0.3300 -0.0000
|
||
11 Li :dxx 0.6129 -0.8915 1.1583 -0.0273 -0.3997
|
||
12 Li :dyy 0.6129 -0.8915 1.1583 -0.0273 0.3997
|
||
13 Li :dzz -0.8195 -1.1639 -0.8635 0.4163 -0.0000
|
||
14 Li :fxxz -0.2260 -0.1691 -0.6720 0.1462 -0.2605
|
||
15 Li :fyyz -0.2260 -0.1691 -0.6720 0.1462 0.2605
|
||
16 Li :fzzz -0.2690 -0.1620 -0.6564 0.2236 0.0000
|
||
17 H :s 0.8569 0.4328 0.4810 -0.1079 -0.0000
|
||
18 H :s -1.7792 -1.7959 -3.3583 0.0898 -0.0000
|
||
19 H :s 12.9617 1.3399 24.4978 3.2254 0.0000
|
||
20 H :pz -0.0268 0.0126 -0.0296 0.0023 -0.0000
|
||
21 H :pz 0.1900 0.3995 0.4307 -0.3828 0.0000
|
||
22 H :dxx 0.0379 0.0315 0.0530 0.0485 0.0012
|
||
23 H :dyy 0.0379 0.0315 0.0530 0.0485 -0.0012
|
||
24 H :dzz 0.0483 -0.0104 0.0739 0.0757 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 0.0000
|
||
2 Li :px -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 -0.0000
|
||
3 Li :px 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 -0.0000
|
||
4 Li :dxz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 0.0000
|
||
5 Li :dxz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 -0.0000
|
||
6 Li :fxxx 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
|
||
7 Li :fxyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
|
||
8 Li :fxzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 -0.0000
|
||
9 H :px 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
|
||
10 H :px -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
|
||
11 H :dxz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.3139 12.1899 3.2811
|
||
2 Li :px 1.2623 -6.4661 -1.3056
|
||
3 Li :px 2.4727 -4.6509 -1.3747
|
||
4 Li :dxz 0.1747 2.0084 0.0339
|
||
5 Li :dxz -0.0551 -0.5677 -0.0746
|
||
6 Li :fxxx 0.4226 -0.2780 -0.1442
|
||
7 Li :fxyy 0.4226 -0.2780 -0.1442
|
||
8 Li :fxzz 0.4676 0.2533 -0.2516
|
||
9 H :px 0.0134 0.1019 -0.5405
|
||
10 H :px -0.1463 -3.1349 0.1562
|
||
11 H :dxz -0.0215 0.0891 1.0316
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 -0.0000
|
||
2 Li :py -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 0.0000
|
||
3 Li :py 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 0.0000
|
||
4 Li :dyz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 -0.0000
|
||
5 Li :dyz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 0.0000
|
||
6 Li :fxxy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
|
||
7 Li :fyyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
|
||
8 Li :fyzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 0.0000
|
||
9 H :py 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
|
||
10 H :py -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
|
||
11 H :dyz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.3139 12.1899 3.2811
|
||
2 Li :py 1.2623 -6.4661 -1.3056
|
||
3 Li :py 2.4727 -4.6509 -1.3747
|
||
4 Li :dyz 0.1747 2.0084 0.0339
|
||
5 Li :dyz -0.0551 -0.5677 -0.0746
|
||
6 Li :fxxy 0.4226 -0.2780 -0.1442
|
||
7 Li :fyyy 0.4226 -0.2780 -0.1442
|
||
8 Li :fyzz 0.4676 0.2533 -0.2516
|
||
9 H :py 0.0134 0.1019 -0.5405
|
||
10 H :py -0.1463 -3.1349 0.1562
|
||
11 H :dyz -0.0215 0.0891 1.0316
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2517 -1.2475 -0.7600 -0.3606
|
||
2 Li :dxy 1.1688 0.7993 0.4281 0.1703
|
||
3 Li :fxyz -0.0506 0.5210 -0.8596 -0.2118
|
||
4 H :dxy 0.0114 -0.0024 0.0336 1.0640
|
||
|
||
Total CPU time used in SIRIUS : 0.23 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:19 2019
|
||
Host name : nazare072.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 -2.5157
|
||
In total frozen-core per symmetry-class: 1 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 : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.7081461096739261
|
||
Iter. 1: Coupled cluster CC2 energy : -7.7081444579587641
|
||
Iter. 2: Coupled cluster CC2 energy : -7.7082069295570905
|
||
Iter. 3: Coupled cluster CC2 energy : -7.7082097552929847
|
||
Iter. 4: Coupled cluster CC2 energy : -7.7082085972619598
|
||
Iter. 5: Coupled cluster CC2 energy : -7.7082092182146242
|
||
Iter. 6: Coupled cluster CC2 energy : -7.7082092110842639
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.708209211084
|
||
Final 2-norm of the CC vector function: 5.38032744D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
|
||
Total MP2 energy: -7.7081461097
|
||
|
||
Total CC2 energy: -7.7082092111
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1249237027 3.3993468720
|
||
2 0.2341908745 6.3726578657
|
||
3 0.2493466790 6.7850682833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.583285508352853
|
||
@@ 1 2 -7.474018336539213
|
||
@@ 1 3 -7.458862532099346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7907 %
|
||
|
||
Double Excitation Contribution : 3.2093 %
|
||
|
||
||T1||/||T2|| : 5.4917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866207 |
|
||
| 1 1 | 2 1 | 2 | | -0.220812 |
|
||
| 1 1 | 3 1 | 3 | | -0.375808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066681 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085587 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068064 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062764 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.053488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196765
|
||
|
||
Printed all double excitations greater than 0.035829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8058 %
|
||
|
||
Double Excitation Contribution : 4.1942 %
|
||
|
||
||T1||/||T2|| : 4.7794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.914802 |
|
||
| 1 1 | 3 1 | 3 | | -0.285151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056788 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097523 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050752 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060047 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.103162 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.046319 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.054938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195761
|
||
|
||
Printed all double excitations greater than 0.040959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7389 %
|
||
|
||
Double Excitation Contribution : 4.2611 %
|
||
|
||
||T1||/||T2|| : 4.7401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.437217 |
|
||
| 1 1 | 3 1 | 3 | | 0.826392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052631 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044017 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080453 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050417 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076454 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064007 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072709 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.056608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.195693
|
||
|
||
Printed all double excitations greater than 0.041285
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1035766883 2.8184650594
|
||
2 0.2090079265 5.6873949922
|
||
3 0.2492627112 6.7827834036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.604632522825510
|
||
@@ 1 2 -7.499201284537416
|
||
@@ 1 3 -7.458946499886734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4462 %
|
||
|
||
||T1||/||T2|| : 14.9369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.818976 |
|
||
| 1 1 | 2 1 | 2 | | -0.360917 |
|
||
| 1 1 | 3 1 | 3 | | -0.310926 |
|
||
| 1 1 | 6 1 | 6 | | -0.203341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022573 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026081 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027235 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016424 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.026455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199553
|
||
|
||
|
||
Printed all double excitations greater than 0.013360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 11.4049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.313421 |
|
||
| 1 1 | 2 1 | 2 | | 0.774142 |
|
||
| 1 1 | 3 1 | 3 | | -0.367166 |
|
||
| 1 1 | 6 1 | 6 | | 0.342213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047996 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018238 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022567 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022792 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029674 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.017790 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.017469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0531 %
|
||
|
||
||T1||/||T2|| : 9.6933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.454456 |
|
||
| 1 1 | 3 1 | 3 | | 0.836941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040005 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.027870 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024874 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031249 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040490 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032266 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.036019 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1703885576 4.6365085066
|
||
2 0.2576485356 7.0109732930
|
||
3 0.3389065218 9.2221155751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.537820653457297
|
||
@@ 2 2 -7.450560675497022
|
||
@@ 2 3 -7.369302689314858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6328 %
|
||
|
||
Double Excitation Contribution : 4.3672 %
|
||
|
||
||T1||/||T2|| : 4.6795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.783370 |
|
||
| 2 1 | 2 1 | 2 | | -0.557899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5135 %
|
||
|
||
Double Excitation Contribution : 4.4865 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.575647 |
|
||
| 2 1 | 2 1 | 2 | | 0.754279 |
|
||
| 2 1 | 4 1 | 4 | | 0.225027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.042363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8916 %
|
||
|
||
Double Excitation Contribution : 4.1084 %
|
||
|
||
||T1||/||T2|| : 4.8312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
Printed all double excitations greater than 0.040538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416305704 3.8539638658
|
||
2 0.2468545091 6.7172528922
|
||
3 0.3226225834 8.7790070707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.566578640729606
|
||
@@ 2 2 -7.461354701943229
|
||
@@ 2 3 -7.385586627720837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4768 %
|
||
|
||
||T1||/||T2|| : 14.4483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.663222 |
|
||
| 2 1 | 2 1 | 2 | | -0.649499 |
|
||
| 2 1 | 3 1 | 3 | | -0.256986 |
|
||
| 2 1 | 4 1 | 4 | | -0.237314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.013809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1021 %
|
||
|
||
||T1||/||T2|| : 9.4729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.734035 |
|
||
| 2 1 | 2 1 | 2 | | 0.592693 |
|
||
| 2 1 | 4 1 | 4 | | 0.248510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7941 %
|
||
|
||
||T1||/||T2|| : 11.1774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.332414 |
|
||
| 2 1 | 3 1 | 3 | | 0.926332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1703885576 4.6365085066
|
||
2 0.2576485356 7.0109732930
|
||
3 0.3389065218 9.2221155751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.537820653457297
|
||
@@ 3 2 -7.450560675497021
|
||
@@ 3 3 -7.369302689314861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6328 %
|
||
|
||
Double Excitation Contribution : 4.3672 %
|
||
|
||
||T1||/||T2|| : 4.6795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.783370 |
|
||
| 3 1 | 2 1 | 2 | | -0.557899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5135 %
|
||
|
||
Double Excitation Contribution : 4.4865 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.575647 |
|
||
| 3 1 | 2 1 | 2 | | 0.754279 |
|
||
| 3 1 | 4 1 | 4 | | 0.225027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.042363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8916 %
|
||
|
||
Double Excitation Contribution : 4.1084 %
|
||
|
||
||T1||/||T2|| : 4.8312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
Printed all double excitations greater than 0.040538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416305704 3.8539638658
|
||
2 0.2468545091 6.7172528922
|
||
3 0.3226225834 8.7790070707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.566578640729605
|
||
@@ 3 2 -7.461354701943229
|
||
@@ 3 3 -7.385586627720836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4768 %
|
||
|
||
||T1||/||T2|| : 14.4483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.663222 |
|
||
| 3 1 | 2 1 | 2 | | -0.649499 |
|
||
| 3 1 | 3 1 | 3 | | -0.256986 |
|
||
| 3 1 | 4 1 | 4 | | -0.237314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.013809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1021 %
|
||
|
||
||T1||/||T2|| : 9.4729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.734035 |
|
||
| 3 1 | 2 1 | 2 | | 0.592693 |
|
||
| 3 1 | 4 1 | 4 | | 0.248510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7941 %
|
||
|
||
||T1||/||T2|| : 11.1774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.332414 |
|
||
| 3 1 | 3 1 | 3 | | 0.926332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3325719851 9.0497440653
|
||
2 0.6858492015 18.6629061324
|
||
3 0.7568412739 20.5946986908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.375637225936342
|
||
@@ 4 2 -7.022360009572362
|
||
@@ 4 3 -6.951367937156910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3488 %
|
||
|
||
Double Excitation Contribution : 4.6512 %
|
||
|
||
||T1||/||T2|| : 4.5277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.972569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.082076 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091224 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083828 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.085423 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.047674 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.065112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0660 %
|
||
|
||
Double Excitation Contribution : 99.9340 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.024935 |
|
||
| 4 1 | 3 1 | 3 | | 0.005941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005140
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3992 %
|
||
|
||
Double Excitation Contribution : 20.6008 %
|
||
|
||
||T1||/||T2|| : 1.9632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.719020 |
|
||
| 4 1 | 3 1 | 3 | | 0.518670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.260300 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.260311 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.133875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.178212
|
||
|
||
Printed all double excitations greater than 0.090776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.225
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3330677130 9.0632335075
|
||
2 0.6856203063 18.6566775763
|
||
3 0.7569456219 20.5975381436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.375141498044137
|
||
@@ 4 2 -7.022588904805268
|
||
@@ 4 3 -6.951263589181475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8049 %
|
||
|
||
||T1||/||T2|| : 11.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034046 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040920 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033566 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.041146 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.020264 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199193
|
||
|
||
|
||
Printed all double excitations greater than 0.017943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3917 %
|
||
|
||
||T1||/||T2|| : 8.4176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.717454 |
|
||
| 4 1 | 3 1 | 3 | | -0.681392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058906 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.058912 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.029708 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.025934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198603
|
||
|
||
|
||
Printed all double excitations greater than 0.023594
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7082092110842639
|
||
Iter. 1: Coupled cluster CCSD energy : -7.7142927835836694
|
||
Iter. 2: Coupled cluster CCSD energy : -7.7176288777093722
|
||
Iter. 3: Coupled cluster CCSD energy : -7.7177543148183245
|
||
Iter. 4: Coupled cluster CCSD energy : -7.7178303611499395
|
||
Iter. 5: Coupled cluster CCSD energy : -7.7178342685417638
|
||
Iter. 6: Coupled cluster CCSD energy : -7.7178381035063790
|
||
Iter. 7: Coupled cluster CCSD energy : -7.7178430227580046
|
||
Iter. 8: Coupled cluster CCSD energy : -7.7178436066510034
|
||
Iter. 9: Coupled cluster CCSD energy : -7.7178433911179178
|
||
Iter. 10: Coupled cluster CCSD energy : -7.7178432989352199
|
||
Iter. 11: Coupled cluster CCSD energy : -7.7178432640988728
|
||
Iter. 12: Coupled cluster CCSD energy : -7.7178432889963320
|
||
Iter. 13: Coupled cluster CCSD energy : -7.7178432963896482
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.717843296390
|
||
Final 2-norm of the CC vector function: 1.85487926D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
|
||
Total RSTAR energy: -7.7082092111
|
||
|
||
Total CCSD energy: -7.7178432964
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1167295739 3.1763732840
|
||
2 0.2254673257 6.1352780271
|
||
3 0.2438589852 6.6357405398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.601113722493187
|
||
@@ 1 2 -7.492375970664530
|
||
@@ 1 3 -7.473984311173762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9487 %
|
||
|
||
Double Excitation Contribution : 9.0513 %
|
||
|
||
||T1||/||T2|| : 3.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.838081 |
|
||
| 1 1 | 2 1 | 2 | | -0.222592 |
|
||
| 1 1 | 3 1 | 3 | | -0.361641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.190734
|
||
|
||
Printed all double excitations greater than 0.060171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2832 %
|
||
|
||
Double Excitation Contribution : 9.7168 %
|
||
|
||
||T1||/||T2|| : 3.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.871829 |
|
||
| 1 1 | 3 1 | 3 | | -0.318771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.190035
|
||
|
||
Printed all double excitations greater than 0.062344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2380 %
|
||
|
||
Double Excitation Contribution : 8.7620 %
|
||
|
||
||T1||/||T2|| : 3.2269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.432735 |
|
||
| 1 1 | 2 1 | 2 | | 0.227335 |
|
||
| 1 1 | 3 1 | 3 | | 0.791950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.191037
|
||
|
||
Printed all double excitations greater than 0.059201
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1025482650 2.7904802399
|
||
2 0.2049598904 5.5772423247
|
||
3 0.2431134203 6.6154526864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.615295031355330
|
||
@@ 1 2 -7.512883406012778
|
||
@@ 1 3 -7.474729876087158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 9.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.827873 |
|
||
| 1 1 | 2 1 | 2 | | -0.339422 |
|
||
| 1 1 | 3 1 | 3 | | -0.322089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
|
||
|
||
||T1||/||T2|| : 7.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257248 |
|
||
| 1 1 | 2 1 | 2 | | 0.792922 |
|
||
| 1 1 | 3 1 | 3 | | -0.364651 |
|
||
| 1 1 | 6 1 | 6 | | 0.338309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
|
||
|
||
||T1||/||T2|| : 6.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.456445 |
|
||
| 1 1 | 3 1 | 3 | | 0.823181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197533
|
||
|
||
|
||
Printed all double excitations greater than 0.031315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1611708017 4.3856806078
|
||
2 0.2511984223 6.8354567813
|
||
3 0.3283387804 8.9345527036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.556672494713995
|
||
@@ 2 2 -7.466644874119387
|
||
@@ 2 3 -7.389504516021861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.749326 |
|
||
| 2 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.576172 |
|
||
| 2 1 | 2 1 | 2 | | 0.721841 |
|
||
| 2 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1381602989 3.7595329760
|
||
2 0.2416300007 6.5750867849
|
||
3 0.3150380755 8.5726221136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.579682997487148
|
||
@@ 2 2 -7.476213295719332
|
||
@@ 2 3 -7.402805220873722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.672003 |
|
||
| 2 1 | 2 1 | 2 | | -0.640509 |
|
||
| 2 1 | 3 1 | 3 | | -0.247923 |
|
||
| 2 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.712255 |
|
||
| 2 1 | 2 1 | 2 | | 0.608497 |
|
||
| 2 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309606 |
|
||
| 2 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1611708017 4.3856806078
|
||
2 0.2511984223 6.8354567813
|
||
3 0.3283387804 8.9345527036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.556672494713995
|
||
@@ 3 2 -7.466644874119392
|
||
@@ 3 3 -7.389504516021862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.749326 |
|
||
| 3 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.576172 |
|
||
| 3 1 | 2 1 | 2 | | 0.721841 |
|
||
| 3 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1381602989 3.7595329760
|
||
2 0.2416300007 6.5750867849
|
||
3 0.3150380755 8.5726221136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.579682997487148
|
||
@@ 3 2 -7.476213295719337
|
||
@@ 3 3 -7.402805220873723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.672003 |
|
||
| 3 1 | 2 1 | 2 | | -0.640509 |
|
||
| 3 1 | 3 1 | 3 | | -0.247923 |
|
||
| 3 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.712255 |
|
||
| 3 1 | 2 1 | 2 | | 0.608497 |
|
||
| 3 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309606 |
|
||
| 3 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3232746534 8.7967507979
|
||
2 0.5146108898 14.0032746401
|
||
3 0.6495337111 17.6747113693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.394568643031144
|
||
@@ 4 2 -7.203232406620727
|
||
@@ 4 3 -7.068309585317889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3888 %
|
||
|
||
Double Excitation Contribution : 10.6112 %
|
||
|
||
||T1||/||T2|| : 2.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.940898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129395 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.189091
|
||
|
||
Printed all double excitations greater than 0.065150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5448 %
|
||
|
||
Double Excitation Contribution : 97.4552 %
|
||
|
||
||T1||/||T2|| : 0.1616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.078149 |
|
||
| 4 1 | 2 1 | 2 | | -0.065259 |
|
||
| 4 1 | 3 1 | 3 | | -0.122477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7950
|
||
|
||
Printed all single excitations greater than 0.031905
|
||
|
||
Printed all double excitations greater than 0.197439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5693 %
|
||
|
||
Double Excitation Contribution : 96.4307 %
|
||
|
||
||T1||/||T2|| : 0.1924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.107680 |
|
||
| 4 1 | 3 1 | 3 | | 0.151002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8293
|
||
|
||
Printed all single excitations greater than 0.037785
|
||
|
||
Printed all double excitations greater than 0.196398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3237945395 8.8108976193
|
||
2 0.5044029399 13.7255021934
|
||
3 0.6330841380 17.2270957155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.394048756894017
|
||
@@ 4 2 -7.213440356522136
|
||
@@ 4 3 -7.084759158420041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
|
||
Printed all double excitations greater than 0.031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.272403 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8546
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
|
||
|
||
||T1||/||T2|| : 0.0710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019161 |
|
||
| 4 1 | 2 1 | 2 | | 0.057322 |
|
||
| 4 1 | 3 1 | 3 | | 0.036874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.014169
|
||
|
||
|
||
Printed all double excitations greater than 0.199497
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7178432963896482
|
||
Iter. 1: Coupled cluster CC3 energy : -7.7178432948651929
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.717843294865
|
||
Final 2-norm of the CC vector function: 1.07145752D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
|
||
Total RSTAR energy: -7.7178432964
|
||
|
||
Total CC3 energy: -7.7178432949
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.243859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1167295782 3.1763734022
|
||
2 0.2254673282 6.1352780952
|
||
3 0.2438589863 6.6357405706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.601113716624646
|
||
@@ 1 2 -7.492375966635831
|
||
@@ 1 3 -7.473984308517570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9487 %
|
||
|
||
Double Excitation Contribution : 9.0513 %
|
||
|
||
||T1||/||T2|| : 3.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.838081 |
|
||
| 1 1 | 2 1 | 2 | | -0.222592 |
|
||
| 1 1 | 3 1 | 3 | | -0.361641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.190734
|
||
|
||
Printed all double excitations greater than 0.060171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2832 %
|
||
|
||
Double Excitation Contribution : 9.7168 %
|
||
|
||
||T1||/||T2|| : 3.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.871829 |
|
||
| 1 1 | 3 1 | 3 | | -0.318771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.190035
|
||
|
||
Printed all double excitations greater than 0.062344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2380 %
|
||
|
||
Double Excitation Contribution : 8.7620 %
|
||
|
||
||T1||/||T2|| : 3.2269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.432735 |
|
||
| 1 1 | 2 1 | 2 | | 0.227335 |
|
||
| 1 1 | 3 1 | 3 | | 0.791950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.191037
|
||
|
||
Printed all double excitations greater than 0.059201
|
||
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= 0.243859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116730 3.176373
|
||
2 0.225467 6.135278
|
||
3 0.243859 6.635741
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.473984308517571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9487 %
|
||
|
||
Double Excitation Contribution : 9.0513 %
|
||
|
||
||T1||/||T2|| : 3.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.838081 |
|
||
| 1 1 | 2 1 | 2 | | -0.222592 |
|
||
| 1 1 | 3 1 | 3 | | -0.361641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.190734
|
||
|
||
Printed all double excitations greater than 0.060171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2832 %
|
||
|
||
Double Excitation Contribution : 9.7168 %
|
||
|
||
||T1||/||T2|| : 3.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.871829 |
|
||
| 1 1 | 3 1 | 3 | | -0.318771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.190035
|
||
|
||
Printed all double excitations greater than 0.062344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2380 %
|
||
|
||
Double Excitation Contribution : 8.7620 %
|
||
|
||
||T1||/||T2|| : 3.2269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.432735 |
|
||
| 1 1 | 2 1 | 2 | | 0.227335 |
|
||
| 1 1 | 3 1 | 3 | | 0.791950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.191037
|
||
|
||
Printed all double excitations greater than 0.059201
|
||
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= 0.225467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116730 3.176373
|
||
2 0.225467 6.135278
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.492375966635829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9487 %
|
||
|
||
Double Excitation Contribution : 9.0513 %
|
||
|
||
||T1||/||T2|| : 3.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.838081 |
|
||
| 1 1 | 2 1 | 2 | | -0.222592 |
|
||
| 1 1 | 3 1 | 3 | | -0.361641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.190734
|
||
|
||
Printed all double excitations greater than 0.060171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2832 %
|
||
|
||
Double Excitation Contribution : 9.7168 %
|
||
|
||
||T1||/||T2|| : 3.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.871829 |
|
||
| 1 1 | 3 1 | 3 | | -0.318771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.190035
|
||
|
||
Printed all double excitations greater than 0.062344
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116730 3.176373
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.601113716624648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9487 %
|
||
|
||
Double Excitation Contribution : 9.0513 %
|
||
|
||
||T1||/||T2|| : 3.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.838081 |
|
||
| 1 1 | 2 1 | 2 | | -0.222592 |
|
||
| 1 1 | 3 1 | 3 | | -0.361641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.190734
|
||
|
||
Printed all double excitations greater than 0.060171
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.243113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1025482626 2.7904801744
|
||
2 0.2049598936 5.5772424132
|
||
3 0.2431134242 6.6154527919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.615295032238593
|
||
@@ 1 2 -7.512883401233751
|
||
@@ 1 3 -7.474729870687907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 9.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.827873 |
|
||
| 1 1 | 2 1 | 2 | | -0.339422 |
|
||
| 1 1 | 3 1 | 3 | | -0.322089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
|
||
|
||
||T1||/||T2|| : 7.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257248 |
|
||
| 1 1 | 2 1 | 2 | | 0.792922 |
|
||
| 1 1 | 3 1 | 3 | | -0.364651 |
|
||
| 1 1 | 6 1 | 6 | | 0.338309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
|
||
|
||
||T1||/||T2|| : 6.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.456445 |
|
||
| 1 1 | 3 1 | 3 | | 0.823181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197533
|
||
|
||
|
||
Printed all double excitations greater than 0.031315
|
||
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= 0.243113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102548 2.790480
|
||
2 0.204960 5.577242
|
||
3 0.243113 6.615453
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.474729870687909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 9.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.827873 |
|
||
| 1 1 | 2 1 | 2 | | -0.339422 |
|
||
| 1 1 | 3 1 | 3 | | -0.322089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
|
||
|
||
||T1||/||T2|| : 7.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257248 |
|
||
| 1 1 | 2 1 | 2 | | 0.792922 |
|
||
| 1 1 | 3 1 | 3 | | -0.364651 |
|
||
| 1 1 | 6 1 | 6 | | 0.338309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
|
||
|
||
||T1||/||T2|| : 6.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.456445 |
|
||
| 1 1 | 3 1 | 3 | | 0.823181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197533
|
||
|
||
|
||
Printed all double excitations greater than 0.031315
|
||
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= 0.204960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102548 2.790480
|
||
2 0.204960 5.577242
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.512883401233748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 9.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.827873 |
|
||
| 1 1 | 2 1 | 2 | | -0.339422 |
|
||
| 1 1 | 3 1 | 3 | | -0.322089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
|
||
|
||
||T1||/||T2|| : 7.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257248 |
|
||
| 1 1 | 2 1 | 2 | | 0.792922 |
|
||
| 1 1 | 3 1 | 3 | | -0.364651 |
|
||
| 1 1 | 6 1 | 6 | | 0.338309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027810
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102548 2.790480
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.615295032238593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 9.1667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.827873 |
|
||
| 1 1 | 2 1 | 2 | | -0.339422 |
|
||
| 1 1 | 3 1 | 3 | | -0.322089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.328339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611708019 4.3856806152
|
||
2 0.2511984224 6.8354567847
|
||
3 0.3283387804 8.9345527043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.556672492919403
|
||
@@ 2 2 -7.466644872470861
|
||
@@ 2 3 -7.389504514473685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.749326 |
|
||
| 2 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.576172 |
|
||
| 2 1 | 2 1 | 2 | | 0.721841 |
|
||
| 2 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
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= 0.328339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
2 0.251198 6.835457
|
||
3 0.328339 8.934553
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.389504514473684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.749326 |
|
||
| 2 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.576172 |
|
||
| 2 1 | 2 1 | 2 | | 0.721841 |
|
||
| 2 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
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= 0.251198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
2 0.251198 6.835457
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.466644872470861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.749326 |
|
||
| 2 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.576172 |
|
||
| 2 1 | 2 1 | 2 | | 0.721841 |
|
||
| 2 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.556672492919402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.749326 |
|
||
| 2 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.315038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1381603007 3.7595330244
|
||
2 0.2416300043 6.5750868847
|
||
3 0.3150380792 8.5726222146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.579682994184519
|
||
@@ 2 2 -7.476213290527322
|
||
@@ 2 3 -7.402805215640388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.672003 |
|
||
| 2 1 | 2 1 | 2 | | -0.640509 |
|
||
| 2 1 | 3 1 | 3 | | -0.247923 |
|
||
| 2 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.712255 |
|
||
| 2 1 | 2 1 | 2 | | 0.608497 |
|
||
| 2 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309606 |
|
||
| 2 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
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= 0.315038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
2 0.241630 6.575087
|
||
3 0.315038 8.572622
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.402805215640388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.672003 |
|
||
| 2 1 | 2 1 | 2 | | -0.640509 |
|
||
| 2 1 | 3 1 | 3 | | -0.247923 |
|
||
| 2 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.712255 |
|
||
| 2 1 | 2 1 | 2 | | 0.608497 |
|
||
| 2 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.309606 |
|
||
| 2 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
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= 0.241630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
2 0.241630 6.575087
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.476213290527322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.672003 |
|
||
| 2 1 | 2 1 | 2 | | -0.640509 |
|
||
| 2 1 | 3 1 | 3 | | -0.247923 |
|
||
| 2 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.712255 |
|
||
| 2 1 | 2 1 | 2 | | 0.608497 |
|
||
| 2 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.579682994184519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.672003 |
|
||
| 2 1 | 2 1 | 2 | | -0.640509 |
|
||
| 2 1 | 3 1 | 3 | | -0.247923 |
|
||
| 2 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.328339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611708019 4.3856806152
|
||
2 0.2511984224 6.8354567847
|
||
3 0.3283387804 8.9345527043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.556672492919403
|
||
@@ 3 2 -7.466644872470865
|
||
@@ 3 3 -7.389504514473686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.749326 |
|
||
| 3 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.576172 |
|
||
| 3 1 | 2 1 | 2 | | 0.721841 |
|
||
| 3 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
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= 0.328339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
2 0.251198 6.835457
|
||
3 0.328339 8.934553
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.389504514473686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.749326 |
|
||
| 3 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.576172 |
|
||
| 3 1 | 2 1 | 2 | | 0.721841 |
|
||
| 3 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6878 %
|
||
|
||
Double Excitation Contribution : 10.3122 %
|
||
|
||
||T1||/||T2|| : 2.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.930643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.189407
|
||
|
||
Printed all double excitations greater than 0.064225
|
||
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= 0.251198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
2 0.251198 6.835457
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.466644872470864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.749326 |
|
||
| 3 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4218 %
|
||
|
||
Double Excitation Contribution : 9.5782 %
|
||
|
||
||T1||/||T2|| : 3.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.576172 |
|
||
| 3 1 | 2 1 | 2 | | 0.721841 |
|
||
| 3 1 | 4 1 | 4 | | 0.216037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.190181
|
||
|
||
Printed all double excitations greater than 0.061897
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161171 4.385681
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.556672492919404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6612 %
|
||
|
||
Double Excitation Contribution : 10.3388 %
|
||
|
||
||T1||/||T2|| : 2.9449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.749326 |
|
||
| 3 1 | 2 1 | 2 | | -0.549863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189379
|
||
|
||
Printed all double excitations greater than 0.064308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.315038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1381603007 3.7595330244
|
||
2 0.2416300043 6.5750868847
|
||
3 0.3150380792 8.5726222146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.579682994184519
|
||
@@ 3 2 -7.476213290527325
|
||
@@ 3 3 -7.402805215640390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.672003 |
|
||
| 3 1 | 2 1 | 2 | | -0.640509 |
|
||
| 3 1 | 3 1 | 3 | | -0.247923 |
|
||
| 3 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.712255 |
|
||
| 3 1 | 2 1 | 2 | | 0.608497 |
|
||
| 3 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309606 |
|
||
| 3 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
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= 0.315038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
2 0.241630 6.575087
|
||
3 0.315038 8.572622
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.402805215640390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.672003 |
|
||
| 3 1 | 2 1 | 2 | | -0.640509 |
|
||
| 3 1 | 3 1 | 3 | | -0.247923 |
|
||
| 3 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.712255 |
|
||
| 3 1 | 2 1 | 2 | | 0.608497 |
|
||
| 3 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
|
||
|
||
||T1||/||T2|| : 6.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.309606 |
|
||
| 3 1 | 3 1 | 3 | | 0.926234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
|
||
Printed all double excitations greater than 0.030468
|
||
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= 0.241630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
2 0.241630 6.575087
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.476213290527325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.672003 |
|
||
| 3 1 | 2 1 | 2 | | -0.640509 |
|
||
| 3 1 | 3 1 | 3 | | -0.247923 |
|
||
| 3 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
|
||
|
||
||T1||/||T2|| : 6.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.712255 |
|
||
| 3 1 | 2 1 | 2 | | 0.608497 |
|
||
| 3 1 | 4 1 | 4 | | 0.251677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
|
||
Printed all double excitations greater than 0.030926
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138160 3.759533
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.579682994184519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.672003 |
|
||
| 3 1 | 2 1 | 2 | | -0.640509 |
|
||
| 3 1 | 3 1 | 3 | | -0.247923 |
|
||
| 3 1 | 4 1 | 4 | | -0.224911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.649534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3232746533 8.7967507975
|
||
2 0.5146108883 14.0032746000
|
||
3 0.6495337095 17.6747113267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.394568641522488
|
||
@@ 4 2 -7.203232406572820
|
||
@@ 4 3 -7.068309585359615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3888 %
|
||
|
||
Double Excitation Contribution : 10.6112 %
|
||
|
||
||T1||/||T2|| : 2.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.940898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.189091
|
||
|
||
Printed all double excitations greater than 0.065150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5448 %
|
||
|
||
Double Excitation Contribution : 97.4552 %
|
||
|
||
||T1||/||T2|| : 0.1616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.078149 |
|
||
| 4 1 | 2 1 | 2 | | -0.065259 |
|
||
| 4 1 | 3 1 | 3 | | -0.122477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7950
|
||
|
||
Printed all single excitations greater than 0.031905
|
||
|
||
Printed all double excitations greater than 0.197439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5693 %
|
||
|
||
Double Excitation Contribution : 96.4307 %
|
||
|
||
||T1||/||T2|| : 0.1924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.107680 |
|
||
| 4 1 | 3 1 | 3 | | 0.151002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8293
|
||
|
||
Printed all single excitations greater than 0.037785
|
||
|
||
Printed all double excitations greater than 0.196398
|
||
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= 0.649534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323275 8.796751
|
||
2 0.514611 14.003275
|
||
3 0.649534 17.674711
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.068309585359615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3888 %
|
||
|
||
Double Excitation Contribution : 10.6112 %
|
||
|
||
||T1||/||T2|| : 2.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.940898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.189091
|
||
|
||
Printed all double excitations greater than 0.065150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5448 %
|
||
|
||
Double Excitation Contribution : 97.4552 %
|
||
|
||
||T1||/||T2|| : 0.1616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.078149 |
|
||
| 4 1 | 2 1 | 2 | | -0.065259 |
|
||
| 4 1 | 3 1 | 3 | | -0.122477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7950
|
||
|
||
Printed all single excitations greater than 0.031905
|
||
|
||
Printed all double excitations greater than 0.197439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5693 %
|
||
|
||
Double Excitation Contribution : 96.4307 %
|
||
|
||
||T1||/||T2|| : 0.1924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.107680 |
|
||
| 4 1 | 3 1 | 3 | | 0.151002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8293
|
||
|
||
Printed all single excitations greater than 0.037785
|
||
|
||
Printed all double excitations greater than 0.196398
|
||
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= 0.514611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323275 8.796751
|
||
2 0.514611 14.003275
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.203232406572820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3888 %
|
||
|
||
Double Excitation Contribution : 10.6112 %
|
||
|
||
||T1||/||T2|| : 2.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.940898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.189091
|
||
|
||
Printed all double excitations greater than 0.065150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5448 %
|
||
|
||
Double Excitation Contribution : 97.4552 %
|
||
|
||
||T1||/||T2|| : 0.1616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.078149 |
|
||
| 4 1 | 2 1 | 2 | | -0.065259 |
|
||
| 4 1 | 3 1 | 3 | | -0.122477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7950
|
||
|
||
Printed all single excitations greater than 0.031905
|
||
|
||
Printed all double excitations greater than 0.197439
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.323275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323275 8.796751
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.394568641522488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3888 %
|
||
|
||
Double Excitation Contribution : 10.6112 %
|
||
|
||
||T1||/||T2|| : 2.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.940898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.189091
|
||
|
||
Printed all double excitations greater than 0.065150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.633084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3237945431 8.8108977185
|
||
2 0.5044029383 13.7255021519
|
||
3 0.6330841365 17.2270956745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.394048751722765
|
||
@@ 4 2 -7.213440356522119
|
||
@@ 4 3 -7.084759158403736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
|
||
Printed all double excitations greater than 0.031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.272403 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8546
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
|
||
|
||
||T1||/||T2|| : 0.0710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019161 |
|
||
| 4 1 | 2 1 | 2 | | 0.057322 |
|
||
| 4 1 | 3 1 | 3 | | 0.036874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.014169
|
||
|
||
|
||
Printed all double excitations greater than 0.199497
|
||
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= 0.633084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323795 8.810898
|
||
2 0.504403 13.725502
|
||
3 0.633084 17.227096
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.084759158403736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
|
||
Printed all double excitations greater than 0.031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.272403 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8546
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
|
||
|
||
||T1||/||T2|| : 0.0710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.019161 |
|
||
| 4 1 | 2 1 | 2 | | 0.057322 |
|
||
| 4 1 | 3 1 | 3 | | 0.036874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.014169
|
||
|
||
|
||
Printed all double excitations greater than 0.199497
|
||
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= 0.504403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323795 8.810898
|
||
2 0.504403 13.725502
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.213440356522119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
|
||
Printed all double excitations greater than 0.031367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.272403 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8546
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.323795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323795 8.810898
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.394048751722765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
|
||
Printed all double excitations greater than 0.031367
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
Total MP2 energy: -7.7081461097
|
||
Total CC2 energy: -7.7082092111
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1249237 | 3.39935 | 27417.583 | 96.79 |
|
||
| ^1A1 | 2 | 0.2341909 | 6.37266 | 51398.955 | 95.81 |
|
||
| ^1A1 | 3 | 0.2493467 | 6.78507 | 54725.270 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1035767 | 2.81847 | 22732.455 | 99.55 |
|
||
| ^3A1 | 2 | 0.2090079 | 5.68739 | 45871.937 | 99.24 |
|
||
| ^3A1 | 3 | 0.2492627 | 6.78278 | 54706.841 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 |
|
||
| ^1B1 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 |
|
||
| ^1B1 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 |
|
||
| ^3B1 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 |
|
||
| ^3B1 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 |
|
||
| ^1B2 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 |
|
||
| ^1B2 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 |
|
||
| ^3B2 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 |
|
||
| ^3B2 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3325720 | 9.04974 | 72991.113 | 95.35 |
|
||
| ^1A2 | 2 | 0.6858492 | 18.66291 | 150526.499 | 0.07 |
|
||
| ^1A2 | 3 | 0.7568413 | 20.59470 | 166107.458 | 79.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3330677 | 9.06323 | 73099.913 | 99.20 |
|
||
| ^3A2 | 2 | 0.6856203 | 18.65668 | 150476.263 | 0.00 |
|
||
| ^3A2 | 3 | 0.7569456 | 20.59754 | 166130.360 | 98.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5832855084
|
||
2 ^1A1 -7.4740183365
|
||
3 ^1A1 -7.4588625321
|
||
1 ^3A1 -7.6046325228
|
||
2 ^3A1 -7.4992012845
|
||
3 ^3A1 -7.4589464999
|
||
1 ^1B1 -7.5378206535
|
||
2 ^1B1 -7.4505606755
|
||
3 ^1B1 -7.3693026893
|
||
1 ^3B1 -7.5665786407
|
||
2 ^3B1 -7.4613547019
|
||
3 ^3B1 -7.3855866277
|
||
1 ^1B2 -7.5378206535
|
||
2 ^1B2 -7.4505606755
|
||
3 ^1B2 -7.3693026893
|
||
1 ^3B2 -7.5665786407
|
||
2 ^3B2 -7.4613547019
|
||
3 ^3B2 -7.3855866277
|
||
1 ^1A2 -7.3756372259
|
||
2 ^1A2 -7.0223600096
|
||
3 ^1A2 -6.9513679372
|
||
1 ^3A2 -7.3751414980
|
||
2 ^3A2 -7.0225889048
|
||
3 ^3A2 -6.9512635892
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
Total RSTAR energy: -7.7082092111
|
||
Total CCSD energy: -7.7178432964
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.180 | 90.95 |
|
||
| ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 |
|
||
| ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.860 | 91.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 |
|
||
| ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.496 | 98.07 |
|
||
| ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.228 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
|
||
| ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
|
||
| ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 |
|
||
| ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 |
|
||
| ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
|
||
| ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
|
||
| ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 |
|
||
| ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 |
|
||
| ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 |
|
||
| ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 |
|
||
| ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 |
|
||
| ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 |
|
||
| ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.907 | 0.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6011137225
|
||
2 ^1A1 -7.4923759707
|
||
3 ^1A1 -7.4739843112
|
||
1 ^3A1 -7.6152950314
|
||
2 ^3A1 -7.5128834060
|
||
3 ^3A1 -7.4747298761
|
||
1 ^1B1 -7.5566724947
|
||
2 ^1B1 -7.4666448741
|
||
3 ^1B1 -7.3895045160
|
||
1 ^3B1 -7.5796829975
|
||
2 ^3B1 -7.4762132957
|
||
3 ^3B1 -7.4028052209
|
||
1 ^1B2 -7.5566724947
|
||
2 ^1B2 -7.4666448741
|
||
3 ^1B2 -7.3895045160
|
||
1 ^3B2 -7.5796829975
|
||
2 ^3B2 -7.4762132957
|
||
3 ^3B2 -7.4028052209
|
||
1 ^1A2 -7.3945686430
|
||
2 ^1A2 -7.2032324066
|
||
3 ^1A2 -7.0683095853
|
||
1 ^3A2 -7.3940487569
|
||
2 ^3A2 -7.2134403565
|
||
3 ^3A2 -7.0847591584
|
||
|
||
|
||
Total SCF energy: -7.6786897599
|
||
Total RSTAR energy: -7.7178432964
|
||
Total CC3 energy: -7.7178432949
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.181 | 90.95 |
|
||
| ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 |
|
||
| ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.861 | 91.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 |
|
||
| ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.497 | 98.07 |
|
||
| ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.229 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
|
||
| ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
|
||
| ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 |
|
||
| ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 |
|
||
| ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
|
||
| ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
|
||
| ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 |
|
||
| ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 |
|
||
| ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 |
|
||
| ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 |
|
||
| ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 |
|
||
| ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 |
|
||
| ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.906 | 0.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6011137166
|
||
2 ^1A1 -7.4923759666
|
||
3 ^1A1 -7.4739843085
|
||
1 ^3A1 -7.6152950322
|
||
2 ^3A1 -7.5128834012
|
||
3 ^3A1 -7.4747298707
|
||
1 ^1B1 -7.5566724929
|
||
2 ^1B1 -7.4666448725
|
||
3 ^1B1 -7.3895045145
|
||
1 ^3B1 -7.5796829942
|
||
2 ^3B1 -7.4762132905
|
||
3 ^3B1 -7.4028052156
|
||
1 ^1B2 -7.5566724929
|
||
2 ^1B2 -7.4666448725
|
||
3 ^1B2 -7.3895045145
|
||
1 ^3B2 -7.5796829942
|
||
2 ^3B2 -7.4762132905
|
||
3 ^3B2 -7.4028052156
|
||
1 ^1A2 -7.3945686415
|
||
2 ^1A2 -7.2032324066
|
||
3 ^1A2 -7.0683095854
|
||
1 ^3A2 -7.3940487517
|
||
2 ^3A2 -7.2134403565
|
||
3 ^3A2 -7.0847591584
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 278.663 44.797
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:04 2019
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 39 seconds
|
||
Total wall time used in DALTON: 44.92 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:04 2019
|
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Host name : nazare072.cluster
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