8467 lines
357 KiB
Plaintext
8467 lines
357 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,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
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)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
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)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
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)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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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)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Oct 9 17:24:06 2019
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||
Host name : nazare076.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
|
||
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
|
||
*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
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||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 2.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/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 -0.31400996 Isotope 1
|
||
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
|
||
|
||
|
||
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 : 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.542324 0.000000 1.000000 0.000000
|
||
IC 1.542324 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 327673.72 MHz ( 10.930019 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
|
||
|
||
|
||
|
||
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 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.06 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
|
||
-2.492609 -0.579178 -0.165884 -0.066328
|
||
|
||
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 17:24:06 2019
|
||
Host name : nazare076.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 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
|
||
-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 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.951533
|
||
@ MULPOP Li 0.63; H -0.63;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.977347
|
||
@ MULPOP Li 0.39; H -0.39;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.981372
|
||
@ MULPOP Li 0.30; H -0.30;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.981728
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.981726
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.981741
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.981747
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.981748
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.972972191084 3.50D-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 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925
|
||
0.20064234 0.23260011 0.27687836 0.38851428 0.46009474
|
||
0.61198871 0.72995615 0.78379270 0.83242545 0.95865536
|
||
1.22158004 1.33244744 1.77190487 2.87624310 3.73736180
|
||
3.99028577 4.67137417
|
||
|
||
2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
|
||
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
|
||
4.50970094
|
||
|
||
3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
|
||
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
|
||
4.50970094
|
||
|
||
4 A2 0.23260011 0.72995615 0.78379270 3.73736180
|
||
|
||
E(LUMO) : 0.00349288 au (symmetry 1)
|
||
- E(HOMO) : -0.31492066 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31841354 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.190 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.972972191084
|
||
@ Nuclear repulsion: 1.200000000000
|
||
@ Electronic energy: -9.172972191084
|
||
|
||
@ Final gradient norm: 0.000000349715
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:06 2019
|
||
Host name : nazare076.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 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000
|
||
2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000
|
||
3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000
|
||
4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000
|
||
5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000
|
||
6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000
|
||
7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000
|
||
8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223
|
||
9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223
|
||
10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000
|
||
11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824
|
||
12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824
|
||
13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000
|
||
14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234
|
||
15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234
|
||
16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000
|
||
17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000
|
||
18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000
|
||
19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000
|
||
21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000
|
||
24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000
|
||
2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000
|
||
3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000
|
||
4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000
|
||
5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000
|
||
6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000
|
||
7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000
|
||
8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080
|
||
9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080
|
||
10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000
|
||
11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913
|
||
12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913
|
||
13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000
|
||
14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781
|
||
15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781
|
||
16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000
|
||
17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000
|
||
18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000
|
||
19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000
|
||
20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000
|
||
21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000
|
||
22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038
|
||
23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038
|
||
24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000
|
||
2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
|
||
3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000
|
||
4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
|
||
5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
|
||
6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
|
||
7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
|
||
8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
|
||
9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000
|
||
10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
|
||
11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.7580 -2.6135 1.3837
|
||
2 Li :px 1.5338 1.5252 -0.7007
|
||
3 Li :px 2.6308 0.9669 -0.5355
|
||
4 Li :dxz 0.0879 -1.2473 0.3388
|
||
5 Li :dxz -0.0017 0.1256 -0.2019
|
||
6 Li :fxxx 0.4275 0.0915 -0.0500
|
||
7 Li :fxyy 0.4275 0.0915 -0.0500
|
||
8 Li :fxzz 0.4664 -0.6228 0.0092
|
||
9 H :px 0.0102 -0.1413 -0.3870
|
||
10 H :px -0.1309 2.0811 0.0028
|
||
11 H :dxz 0.0024 -0.0095 0.9824
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000
|
||
2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
|
||
3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000
|
||
4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
|
||
5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
|
||
6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
|
||
7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
|
||
8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
|
||
9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000
|
||
10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
|
||
11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.7580 -2.6135 1.3837
|
||
2 Li :py 1.5338 1.5252 -0.7007
|
||
3 Li :py 2.6308 0.9669 -0.5355
|
||
4 Li :dyz 0.0879 -1.2473 0.3388
|
||
5 Li :dyz -0.0017 0.1256 -0.2019
|
||
6 Li :fxxy 0.4275 0.0915 -0.0500
|
||
7 Li :fyyy 0.4275 0.0915 -0.0500
|
||
8 Li :fyzz 0.4664 -0.6228 0.0092
|
||
9 H :py 0.0102 -0.1413 -0.3870
|
||
10 H :py -0.1309 2.0811 0.0028
|
||
11 H :dyz 0.0024 -0.0095 0.9824
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525
|
||
2 Li :dxy 1.1649 0.7827 0.4588 0.0483
|
||
3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948
|
||
4 H :dxy 0.0033 -0.0076 0.0170 1.0296
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:06 2019
|
||
Host name : nazare076.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0169417059562829
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0169389455525888
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0170568082912137
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0170595793919439
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0170570837533770
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0170576760567673
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0170577005736767
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0170576818495913
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0170576839597079
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.017057683960
|
||
Final 2-norm of the CC vector function: 3.13926612D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total MP2 energy: -8.0169417060
|
||
|
||
Total CC2 energy: -8.0170576840
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1519203412 4.1339627744
|
||
2 0.2475791943 6.7369725797
|
||
3 0.2685712707 7.3081960338
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.865137342734429
|
||
@@ 1 2 -7.769478489614580
|
||
@@ 1 3 -7.748486413294875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1992 %
|
||
|
||
Double Excitation Contribution : 3.8008 %
|
||
|
||
||T1||/||T2|| : 5.0309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.897551 |
|
||
| 1 1 | 2 2 | 24 | | -0.203349 |
|
||
| 1 1 | 3 2 | 25 | | 0.312835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.079302 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.099992 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.074643 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.059220 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.064517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4029 %
|
||
|
||
Double Excitation Contribution : 3.5971 %
|
||
|
||
||T1||/||T2|| : 5.1769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.893400 |
|
||
| 1 1 | 3 2 | 25 | | 0.382693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054680 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092802 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.057247 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.055960 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.074702 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196370
|
||
|
||
Printed all double excitations greater than 0.037932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9215 %
|
||
|
||
Double Excitation Contribution : 4.0785 %
|
||
|
||
||T1||/||T2|| : 4.8496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.380326 |
|
||
| 1 1 | 2 2 | 24 | | -0.318802 |
|
||
| 1 1 | 3 2 | 25 | | 0.825140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042985 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085407 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081636 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.068498 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.062728 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.063793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195879
|
||
|
||
Printed all double excitations greater than 0.040391
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1339738585 3.6456141370
|
||
2 0.2234947817 6.0816023730
|
||
3 0.2673061822 7.2737712261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.883083825487874
|
||
@@ 1 2 -7.793562902289207
|
||
@@ 1 3 -7.749751501740100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0064 % / 0.5098 %
|
||
|
||
||T1||/||T2|| : 13.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.853188 |
|
||
| 1 1 | 2 2 | 24 | | -0.356541 |
|
||
| 1 1 | 3 2 | 25 | | 0.247354 |
|
||
| 1 1 | 4 2 | 26 | | 0.218355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.027375 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.029603 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025594 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.014370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 0.6771 %
|
||
|
||
||T1||/||T2|| : 12.0862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.280776 |
|
||
| 1 1 | 2 2 | 24 | | 0.794009 |
|
||
| 1 1 | 3 2 | 25 | | 0.420301 |
|
||
| 1 1 | 6 2 | 28 | | -0.248325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045341 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017710 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.021179 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.025332 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 1.0203 %
|
||
|
||
||T1||/||T2|| : 9.8259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.412478 |
|
||
| 1 1 | 2 2 | 24 | | -0.263703 |
|
||
| 1 1 | 3 2 | 25 | | 0.827114 |
|
||
| 1 1 | 4 2 | 26 | | 0.202127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042274 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029979 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025153 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022662 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041681 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033049 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028515 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1884622171 5.1283177979
|
||
2 0.2740074227 7.4561212544
|
||
3 0.3525644157 9.5937657743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.828595466885694
|
||
@@ 2 2 -7.743050261297570
|
||
@@ 2 3 -7.664493268262502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5536 %
|
||
|
||
Double Excitation Contribution : 4.4464 %
|
||
|
||
||T1||/||T2|| : 4.6358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.822261 |
|
||
| 2 1 | 2 2 | 13 | | -0.502103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195503
|
||
|
||
Printed all double excitations greater than 0.042173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7133 %
|
||
|
||
Double Excitation Contribution : 4.2867 %
|
||
|
||
||T1||/||T2|| : 4.7253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.521649 |
|
||
| 2 1 | 2 2 | 13 | | 0.800484 |
|
||
| 2 1 | 4 2 | 15 | | 0.195749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2136 %
|
||
|
||
Double Excitation Contribution : 3.7864 %
|
||
|
||
||T1||/||T2|| : 5.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.967003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 |
|
||
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196177
|
||
|
||
Printed all double excitations greater than 0.038917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1690895645 4.6011611046
|
||
2 0.2653004061 7.2191912824
|
||
3 0.3312885195 9.0148191896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.847968119492830
|
||
@@ 2 2 -7.751757277824686
|
||
@@ 2 3 -7.685769164416676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
|
||
|
||
||T1||/||T2|| : 13.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.737674 |
|
||
| 2 1 | 2 2 | 13 | | -0.583369 |
|
||
| 2 1 | 3 2 | 14 | | 0.276953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 10.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.658977 |
|
||
| 2 1 | 2 2 | 13 | | 0.677723 |
|
||
| 2 1 | 3 2 | 14 | | -0.216520 |
|
||
| 2 1 | 4 2 | 15 | | 0.206817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.7335 %
|
||
|
||
||T1||/||T2|| : 11.5996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | 0.351182 |
|
||
| 2 1 | 3 2 | 14 | | 0.918204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.017178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1884622171 5.1283177979
|
||
2 0.2740074227 7.4561212544
|
||
3 0.3525644157 9.5937657743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.828595466885694
|
||
@@ 3 2 -7.743050261297570
|
||
@@ 3 3 -7.664493268262502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5536 %
|
||
|
||
Double Excitation Contribution : 4.4464 %
|
||
|
||
||T1||/||T2|| : 4.6358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.822261 |
|
||
| 3 1 | 2 2 | 13 | | -0.502103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195503
|
||
|
||
Printed all double excitations greater than 0.042173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7133 %
|
||
|
||
Double Excitation Contribution : 4.2867 %
|
||
|
||
||T1||/||T2|| : 4.7253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.521649 |
|
||
| 3 1 | 2 2 | 13 | | 0.800484 |
|
||
| 3 1 | 4 2 | 15 | | 0.195749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2136 %
|
||
|
||
Double Excitation Contribution : 3.7864 %
|
||
|
||
||T1||/||T2|| : 5.0409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.967003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 |
|
||
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196177
|
||
|
||
Printed all double excitations greater than 0.038917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1690895645 4.6011611046
|
||
2 0.2653004061 7.2191912824
|
||
3 0.3312885195 9.0148191896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.847968119492831
|
||
@@ 3 2 -7.751757277824686
|
||
@@ 3 3 -7.685769164416679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
|
||
|
||
||T1||/||T2|| : 13.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.737674 |
|
||
| 3 1 | 2 2 | 13 | | -0.583369 |
|
||
| 3 1 | 3 2 | 14 | | 0.276953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 10.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.658977 |
|
||
| 3 1 | 2 2 | 13 | | 0.677723 |
|
||
| 3 1 | 3 2 | 14 | | -0.216520 |
|
||
| 3 1 | 4 2 | 15 | | 0.206817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 0.7335 %
|
||
|
||
||T1||/||T2|| : 11.5996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | 0.351182 |
|
||
| 3 1 | 3 2 | 14 | | 0.918204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.017178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.262
|
||
Start vector guessed from diagonal
|
||
... selected element no.284
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3474846747 9.4555389913
|
||
2 0.7020337371 19.1033097492
|
||
3 0.7841685206 21.3383108999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669573009225163
|
||
@@ 4 2 -7.315023946836294
|
||
@@ 4 3 -7.232889163343224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5954 %
|
||
|
||
Double Excitation Contribution : 4.4046 %
|
||
|
||
||T1||/||T2|| : 4.6587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.974401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.083296 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.093385 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.086920 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.068505 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.071457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.195546
|
||
|
||
Printed all double excitations greater than 0.041974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0603 %
|
||
|
||
Double Excitation Contribution : 99.9397 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.024005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004910
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9343 %
|
||
|
||
Double Excitation Contribution : 45.0657 %
|
||
|
||
||T1||/||T2|| : 1.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.535600 |
|
||
| 4 1 | 3 2 | 7 | | 0.506112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.449303 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.449310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.148235
|
||
|
||
Printed all double excitations greater than 0.134262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3480114106 9.4698722036
|
||
2 0.7018181817 19.0974441889
|
||
3 0.7876838119 21.4339668409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669046273347916
|
||
@@ 4 2 -7.315239502218197
|
||
@@ 4 3 -7.229373872085364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 11.2559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.991750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035211 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.042301 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.035201 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.033414 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.035788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0974 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 2 2 | 12 12 | (-) 254 | 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 : 21.4340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 12.1531 %
|
||
|
||
||T1||/||T2|| : 2.6882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.580320 |
|
||
| 4 1 | 3 2 | 7 | | -0.732843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.239674 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.239682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.187450
|
||
|
||
|
||
Printed all double excitations greater than 0.069732
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0170576839597079
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0245322323005599
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0275136938362763
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0275389070555523
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0275408587216841
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0275509734390997
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0275551924646695
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0275560666539878
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0275560522867444
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0275559679286381
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0275559248148110
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0275559150366202
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.027555915037
|
||
Final 2-norm of the CC vector function: 7.65185304D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total RSTAR energy: -8.0170576840
|
||
|
||
Total CCSD energy: -8.0275559150
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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 0.1437735818 3.9122781734
|
||
2 0.2401014875 6.5334938249
|
||
3 0.2632098111 7.1623032981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.883782333243854
|
||
@@ 1 2 -7.787454427568008
|
||
@@ 1 3 -7.764346103921599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5740 %
|
||
|
||
Double Excitation Contribution : 8.4260 %
|
||
|
||
||T1||/||T2|| : 3.2967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.870577 |
|
||
| 1 1 | 2 2 | 24 | | -0.209430 |
|
||
| 1 1 | 3 2 | 25 | | 0.309080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.093618 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.134419 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.115361 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.100721 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.114705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191389
|
||
|
||
Printed all double excitations greater than 0.058055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1570 %
|
||
|
||
Double Excitation Contribution : 7.8430 %
|
||
|
||
||T1||/||T2|| : 3.4279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.863784 |
|
||
| 1 1 | 3 2 | 25 | | 0.391220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077624 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115588 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060105 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090006 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.121452 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.104766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.191997
|
||
|
||
Printed all double excitations greater than 0.056011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3035 %
|
||
|
||
Double Excitation Contribution : 7.6965 %
|
||
|
||
||T1||/||T2|| : 3.4631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.387685 |
|
||
| 1 1 | 2 2 | 24 | | -0.323286 |
|
||
| 1 1 | 3 2 | 25 | | 0.797166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.090235 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103235 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.094975 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093333 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.106428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192149
|
||
|
||
Printed all double excitations greater than 0.055485
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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 0.1310093485 3.5649457182
|
||
2 0.2203042055 5.9947823790
|
||
3 0.2619010519 7.1266901496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.896546566496313
|
||
@@ 1 2 -7.807251709534551
|
||
@@ 1 3 -7.765654863087807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0087 % / 1.2193 %
|
||
|
||
||T1||/||T2|| : 8.9684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.859093 |
|
||
| 1 1 | 2 2 | 24 | | -0.334755 |
|
||
| 1 1 | 3 2 | 25 | | 0.263535 |
|
||
| 1 1 | 4 2 | 26 | | 0.205223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037485 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.040930 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041958 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.052687 |
|
||
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.5014 %
|
||
|
||
||T1||/||T2|| : 8.0914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.229058 |
|
||
| 1 1 | 2 2 | 24 | | 0.807389 |
|
||
| 1 1 | 3 2 | 25 | | 0.422844 |
|
||
| 1 1 | 6 2 | 28 | | -0.243558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057216 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025331 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034633 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035813 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045611 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024817 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 2.0491 %
|
||
|
||
||T1||/||T2|| : 6.9040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.417901 |
|
||
| 1 1 | 2 2 | 24 | | -0.281912 |
|
||
| 1 1 | 3 2 | 25 | | 0.814699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045400 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041138 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033032 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031608 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030604 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052844 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047465 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046380 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.052823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1804893488 4.9113650147
|
||
2 0.2679245441 7.2905977076
|
||
3 0.3437330069 9.3534509175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.847066566283007
|
||
@@ 2 2 -7.759631370981618
|
||
@@ 2 3 -7.683822908095387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0981 %
|
||
|
||
Double Excitation Contribution : 8.9019 %
|
||
|
||
||T1||/||T2|| : 3.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.791880 |
|
||
| 2 1 | 2 2 | 13 | | -0.503658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190891
|
||
|
||
Printed all double excitations greater than 0.059672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7898 %
|
||
|
||
Double Excitation Contribution : 8.2102 %
|
||
|
||
||T1||/||T2|| : 3.3437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.531538 |
|
||
| 2 1 | 2 2 | 13 | | 0.768904 |
|
||
| 2 1 | 4 2 | 15 | | 0.194401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.191614
|
||
|
||
Printed all double excitations greater than 0.057307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5094 %
|
||
|
||
Double Excitation Contribution : 8.4906 %
|
||
|
||
||T1||/||T2|| : 3.2829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.939495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 |
|
||
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191321
|
||
|
||
Printed all double excitations greater than 0.058277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1640894717 4.4651016598
|
||
2 0.2605043741 7.0886846132
|
||
3 0.3252099298 8.8494123483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.863466443314261
|
||
@@ 2 2 -7.767051540892659
|
||
@@ 2 3 -7.702345985250094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 1.5695 %
|
||
|
||
||T1||/||T2|| : 7.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.738171 |
|
||
| 2 1 | 2 2 | 13 | | -0.580852 |
|
||
| 2 1 | 3 2 | 14 | | 0.265714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 1.9720 %
|
||
|
||
||T1||/||T2|| : 7.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.649113 |
|
||
| 2 1 | 2 2 | 13 | | 0.683310 |
|
||
| 2 1 | 3 2 | 14 | | -0.203259 |
|
||
| 2 1 | 4 2 | 15 | | 0.210545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198013
|
||
|
||
|
||
Printed all double excitations greater than 0.028120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 1.8327 %
|
||
|
||
||T1||/||T2|| : 7.3086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | 0.324438 |
|
||
| 2 1 | 3 2 | 14 | | 0.922183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1804893488 4.9113650147
|
||
2 0.2679245441 7.2905977076
|
||
3 0.3437330069 9.3534509175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.847066566283006
|
||
@@ 3 2 -7.759631370981618
|
||
@@ 3 3 -7.683822908095388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0981 %
|
||
|
||
Double Excitation Contribution : 8.9019 %
|
||
|
||
||T1||/||T2|| : 3.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.791880 |
|
||
| 3 1 | 2 2 | 13 | | -0.503658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190891
|
||
|
||
Printed all double excitations greater than 0.059672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7898 %
|
||
|
||
Double Excitation Contribution : 8.2102 %
|
||
|
||
||T1||/||T2|| : 3.3437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.531538 |
|
||
| 3 1 | 2 2 | 13 | | 0.768904 |
|
||
| 3 1 | 4 2 | 15 | | 0.194401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.191614
|
||
|
||
Printed all double excitations greater than 0.057307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5094 %
|
||
|
||
Double Excitation Contribution : 8.4906 %
|
||
|
||
||T1||/||T2|| : 3.2829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.939495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 |
|
||
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191321
|
||
|
||
Printed all double excitations greater than 0.058277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1640894717 4.4651016598
|
||
2 0.2605043741 7.0886846132
|
||
3 0.3252099298 8.8494123483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.863466443314262
|
||
@@ 3 2 -7.767051540892659
|
||
@@ 3 3 -7.702345985250094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 1.5695 %
|
||
|
||
||T1||/||T2|| : 7.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.738171 |
|
||
| 3 1 | 2 2 | 13 | | -0.580852 |
|
||
| 3 1 | 3 2 | 14 | | 0.265714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0049 % / 1.9720 %
|
||
|
||
||T1||/||T2|| : 7.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.649113 |
|
||
| 3 1 | 2 2 | 13 | | 0.683310 |
|
||
| 3 1 | 3 2 | 14 | | -0.203259 |
|
||
| 3 1 | 4 2 | 15 | | 0.210545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198013
|
||
|
||
|
||
Printed all double excitations greater than 0.028120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 1.8327 %
|
||
|
||
||T1||/||T2|| : 7.3086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | 0.324438 |
|
||
| 3 1 | 3 2 | 14 | | 0.922183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.3400278346 9.2526280490
|
||
2 0.5909193690 16.0797339857
|
||
3 0.7134488577 19.4139309810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.687528080450503
|
||
@@ 4 2 -7.436636546084886
|
||
@@ 4 3 -7.314107057337940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3120 %
|
||
|
||
Double Excitation Contribution : 8.6880 %
|
||
|
||
||T1||/||T2|| : 3.2419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.951923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103056 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124855 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.112615 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112187 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.191115
|
||
|
||
Printed all double excitations greater than 0.058951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0582 %
|
||
|
||
Double Excitation Contribution : 97.9418 %
|
||
|
||
||T1||/||T2|| : 0.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.043137 |
|
||
| 4 1 | 3 2 | 7 | | -0.134077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.345318 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370111 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.259328 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370111 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.342778 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251350 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.259328 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8896
|
||
|
||
Printed all single excitations greater than 0.028693
|
||
|
||
Printed all double excitations greater than 0.197931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3670 %
|
||
|
||
Double Excitation Contribution : 93.6330 %
|
||
|
||
||T1||/||T2|| : 0.2608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.091697 |
|
||
| 4 1 | 3 2 | 7 | | 0.232036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.499568 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.463264 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263171 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8154
|
||
|
||
Printed all single excitations greater than 0.050466
|
||
|
||
Printed all double excitations greater than 0.193528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.3398566109 9.2479688145
|
||
2 0.5829224302 15.8621262128
|
||
3 0.6975974742 18.9825928957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.687699304173770
|
||
@@ 4 2 -7.444633484834615
|
||
@@ 4 3 -7.329958440787781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 2.0432 %
|
||
|
||
||T1||/||T2|| : 6.9163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052247 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063617 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056462 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057390 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064036 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.347515 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375405 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.269851 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375405 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.357986 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267707 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269851 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9054
|
||
|
||
|
||
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 : 18.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 99.2107 %
|
||
|
||
||T1||/||T2|| : 0.0889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.018815 |
|
||
| 4 1 | 2 2 | 6 | | 0.062632 |
|
||
| 4 1 | 3 2 | 7 | | 0.059608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.513500 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.334024 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.274776 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.513500 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.334024 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.274776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.017700
|
||
|
||
|
||
Printed all double excitations greater than 0.199215
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0275559150366202
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0276370420635352
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0276516701082041
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0276566804576746
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0276578660512978
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0276578596517094
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.027657859652
|
||
Final 2-norm of the CC vector function: 7.48857767D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
|
||
Total RSTAR energy: -8.0275559150
|
||
|
||
Total CC3 energy: -8.0276578597
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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= 0.263210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1435269734 3.9055676179
|
||
2 0.2400705632 6.5326523331
|
||
3 0.2631226890 7.1599325847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.884130886244312
|
||
@@ 1 2 -7.787587296438110
|
||
@@ 1 3 -7.764535170653296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4147 %
|
||
|
||
Double Excitation Contribution : 8.5853 %
|
||
|
||
||T1||/||T2|| : 3.2631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.869429 |
|
||
| 1 1 | 2 2 | 24 | | -0.209883 |
|
||
| 1 1 | 3 2 | 25 | | 0.309263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.191222
|
||
|
||
Printed all double excitations greater than 0.058601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0801 %
|
||
|
||
Double Excitation Contribution : 7.9199 %
|
||
|
||
||T1||/||T2|| : 3.4098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.863253 |
|
||
| 1 1 | 3 2 | 25 | | 0.391343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191917
|
||
|
||
Printed all double excitations greater than 0.056285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1924 %
|
||
|
||
Double Excitation Contribution : 7.8076 %
|
||
|
||
||T1||/||T2|| : 3.4363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.388660 |
|
||
| 1 1 | 2 2 | 24 | | -0.321975 |
|
||
| 1 1 | 3 2 | 25 | | 0.796509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.192034
|
||
|
||
Printed all double excitations greater than 0.055884
|
||
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= 0.263123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143527 3.905568
|
||
2 0.240071 6.532652
|
||
3 0.263123 7.159933
|
||
|
||
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 -7.764535168520013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4147 %
|
||
|
||
Double Excitation Contribution : 8.5853 %
|
||
|
||
||T1||/||T2|| : 3.2631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.869429 |
|
||
| 1 1 | 2 2 | 24 | | -0.209883 |
|
||
| 1 1 | 3 2 | 25 | | 0.309263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.191222
|
||
|
||
Printed all double excitations greater than 0.058601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0801 %
|
||
|
||
Double Excitation Contribution : 7.9199 %
|
||
|
||
||T1||/||T2|| : 3.4098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.863253 |
|
||
| 1 1 | 3 2 | 25 | | 0.391343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191917
|
||
|
||
Printed all double excitations greater than 0.056285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1924 %
|
||
|
||
Double Excitation Contribution : 7.8076 %
|
||
|
||
||T1||/||T2|| : 3.4363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.388660 |
|
||
| 1 1 | 2 2 | 24 | | -0.321975 |
|
||
| 1 1 | 3 2 | 25 | | 0.796509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.192034
|
||
|
||
Printed all double excitations greater than 0.055884
|
||
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= 0.240071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143528 3.905598
|
||
2 0.240071 6.532656
|
||
|
||
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 -7.787587160419813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4147 %
|
||
|
||
Double Excitation Contribution : 8.5853 %
|
||
|
||
||T1||/||T2|| : 3.2631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.869429 |
|
||
| 1 1 | 2 2 | 24 | | -0.209882 |
|
||
| 1 1 | 3 2 | 25 | | 0.309264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.191222
|
||
|
||
Printed all double excitations greater than 0.058601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0801 %
|
||
|
||
Double Excitation Contribution : 7.9199 %
|
||
|
||
||T1||/||T2|| : 3.4097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.863253 |
|
||
| 1 1 | 3 2 | 25 | | 0.391343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191917
|
||
|
||
Printed all double excitations greater than 0.056285
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143533 3.905721
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.884125252343117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4147 %
|
||
|
||
Double Excitation Contribution : 8.5853 %
|
||
|
||
||T1||/||T2|| : 3.2631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.869429 |
|
||
| 1 1 | 2 2 | 24 | | -0.209882 |
|
||
| 1 1 | 3 2 | 25 | | 0.309264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.191222
|
||
|
||
Printed all double excitations greater than 0.058601
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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= 0.261901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1310059872 3.5648542503
|
||
2 0.2203272296 5.9954088956
|
||
3 0.2618451439 7.1251688140
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.896651872495164
|
||
@@ 1 2 -7.807330630087988
|
||
@@ 1 3 -7.765812715757096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.8946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.859017 |
|
||
| 1 1 | 2 2 | 24 | | -0.334350 |
|
||
| 1 1 | 3 2 | 25 | | 0.264137 |
|
||
| 1 1 | 4 2 | 26 | | 0.204921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
|
||
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
|
||
|
||
||T1||/||T2|| : 8.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.227896 |
|
||
| 1 1 | 2 2 | 24 | | 0.807484 |
|
||
| 1 1 | 3 2 | 25 | | 0.422950 |
|
||
| 1 1 | 6 2 | 28 | | -0.243585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 2.0800 %
|
||
|
||
||T1||/||T2|| : 6.8509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.418367 |
|
||
| 1 1 | 2 2 | 24 | | -0.282412 |
|
||
| 1 1 | 3 2 | 25 | | 0.814219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028887
|
||
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= 0.261845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131006 3.564854
|
||
2 0.220327 5.995409
|
||
3 0.261845 7.125169
|
||
|
||
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 -7.765812717329541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.8946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.859017 |
|
||
| 1 1 | 2 2 | 24 | | -0.334350 |
|
||
| 1 1 | 3 2 | 25 | | 0.264137 |
|
||
| 1 1 | 4 2 | 26 | | 0.204921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
|
||
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
|
||
|
||
||T1||/||T2|| : 8.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.227896 |
|
||
| 1 1 | 2 2 | 24 | | 0.807484 |
|
||
| 1 1 | 3 2 | 25 | | 0.422950 |
|
||
| 1 1 | 6 2 | 28 | | -0.243585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 2.0800 %
|
||
|
||
||T1||/||T2|| : 6.8509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.418367 |
|
||
| 1 1 | 2 2 | 24 | | -0.282412 |
|
||
| 1 1 | 3 2 | 25 | | 0.814219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
|
||
Printed all double excitations greater than 0.028887
|
||
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= 0.220327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131005 3.564822
|
||
2 0.220326 5.995384
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.807331551878469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.8946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.859017 |
|
||
| 1 1 | 2 2 | 24 | | -0.334348 |
|
||
| 1 1 | 3 2 | 25 | | 0.264138 |
|
||
| 1 1 | 4 2 | 26 | | 0.204921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
|
||
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
|
||
|
||
||T1||/||T2|| : 8.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.227894 |
|
||
| 1 1 | 2 2 | 24 | | 0.807485 |
|
||
| 1 1 | 3 2 | 25 | | 0.422949 |
|
||
| 1 1 | 6 2 | 28 | | -0.243586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025488 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024690
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131002 3.564756
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.896655469165572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.8946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.859017 |
|
||
| 1 1 | 2 2 | 24 | | -0.334348 |
|
||
| 1 1 | 3 2 | 25 | | 0.264138 |
|
||
| 1 1 | 4 2 | 26 | | 0.204921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
|
||
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022345
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.343733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1803645372 4.9079687183
|
||
2 0.2678446629 7.2884240313
|
||
3 0.3436979061 9.3524957759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.847293322501033
|
||
@@ 2 2 -7.759813196732701
|
||
@@ 2 3 -7.683959953520384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9800 %
|
||
|
||
Double Excitation Contribution : 9.0200 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.790834 |
|
||
| 2 1 | 2 2 | 13 | | -0.504033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6843 %
|
||
|
||
Double Excitation Contribution : 8.3157 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.532201 |
|
||
| 2 1 | 2 2 | 13 | | 0.767736 |
|
||
| 2 1 | 4 2 | 15 | | 0.194555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4132 %
|
||
|
||
Double Excitation Contribution : 8.5868 %
|
||
|
||
||T1||/||T2|| : 3.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.939026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
|
||
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058607
|
||
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= 0.343698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180365 4.907969
|
||
2 0.267845 7.288424
|
||
3 0.343698 9.352496
|
||
|
||
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 -7.683959952895619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9800 %
|
||
|
||
Double Excitation Contribution : 9.0200 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.790834 |
|
||
| 2 1 | 2 2 | 13 | | -0.504033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6843 %
|
||
|
||
Double Excitation Contribution : 8.3157 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.532201 |
|
||
| 2 1 | 2 2 | 13 | | 0.767736 |
|
||
| 2 1 | 4 2 | 15 | | 0.194555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4132 %
|
||
|
||
Double Excitation Contribution : 8.5868 %
|
||
|
||
||T1||/||T2|| : 3.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.939026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
|
||
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058607
|
||
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= 0.267845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180367 4.908042
|
||
2 0.267847 7.288478
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.759811202553975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9801 %
|
||
|
||
Double Excitation Contribution : 9.0199 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.790842 |
|
||
| 2 1 | 2 2 | 13 | | -0.504021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6842 %
|
||
|
||
Double Excitation Contribution : 8.3158 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.532189 |
|
||
| 2 1 | 2 2 | 13 | | 0.767744 |
|
||
| 2 1 | 4 2 | 15 | | 0.194556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180370 4.908125
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.847287590979402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9801 %
|
||
|
||
Double Excitation Contribution : 9.0199 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.790842 |
|
||
| 2 1 | 2 2 | 13 | | -0.504021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.325210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1640476687 4.4639641413
|
||
2 0.2604712307 7.0877827354
|
||
3 0.3251915905 8.8489133110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.863610190967109
|
||
@@ 2 2 -7.767186628908364
|
||
@@ 2 3 -7.702466269148996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.737827 |
|
||
| 2 1 | 2 2 | 13 | | -0.581064 |
|
||
| 2 1 | 3 2 | 14 | | 0.265558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.649314 |
|
||
| 2 1 | 2 2 | 13 | | 0.683009 |
|
||
| 2 1 | 3 2 | 14 | | -0.202807 |
|
||
| 2 1 | 4 2 | 15 | | 0.210729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
|
||
|
||
||T1||/||T2|| : 7.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | 0.323754 |
|
||
| 2 1 | 3 2 | 14 | | 0.922274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027313
|
||
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= 0.325192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164048 4.463964
|
||
2 0.260471 7.087783
|
||
3 0.325192 8.848913
|
||
|
||
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 -7.702466269646965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.737827 |
|
||
| 2 1 | 2 2 | 13 | | -0.581064 |
|
||
| 2 1 | 3 2 | 14 | | 0.265558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.649314 |
|
||
| 2 1 | 2 2 | 13 | | 0.683009 |
|
||
| 2 1 | 3 2 | 14 | | -0.202807 |
|
||
| 2 1 | 4 2 | 15 | | 0.210729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
|
||
|
||
||T1||/||T2|| : 7.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | 0.323754 |
|
||
| 2 1 | 3 2 | 14 | | 0.922274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027313
|
||
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= 0.260471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164047 4.463933
|
||
2 0.260470 7.087741
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.767188161255596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.737831 |
|
||
| 2 1 | 2 2 | 13 | | -0.581060 |
|
||
| 2 1 | 3 2 | 14 | | 0.265557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.649309 |
|
||
| 2 1 | 2 2 | 13 | | 0.683012 |
|
||
| 2 1 | 3 2 | 14 | | -0.202809 |
|
||
| 2 1 | 4 2 | 15 | | 0.210730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164045 4.463889
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.863612953330662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.737831 |
|
||
| 2 1 | 2 2 | 13 | | -0.581060 |
|
||
| 2 1 | 3 2 | 14 | | 0.265557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.343733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1803645372 4.9079687183
|
||
2 0.2678446629 7.2884240313
|
||
3 0.3436979061 9.3524957759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.847293322501034
|
||
@@ 3 2 -7.759813196732701
|
||
@@ 3 3 -7.683959953520385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9800 %
|
||
|
||
Double Excitation Contribution : 9.0200 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.790834 |
|
||
| 3 1 | 2 2 | 13 | | -0.504033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6843 %
|
||
|
||
Double Excitation Contribution : 8.3157 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.532201 |
|
||
| 3 1 | 2 2 | 13 | | 0.767736 |
|
||
| 3 1 | 4 2 | 15 | | 0.194555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4132 %
|
||
|
||
Double Excitation Contribution : 8.5868 %
|
||
|
||
||T1||/||T2|| : 3.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.939026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
|
||
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058607
|
||
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= 0.343698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180365 4.907969
|
||
2 0.267845 7.288424
|
||
3 0.343698 9.352496
|
||
|
||
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 -7.683959952895620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9800 %
|
||
|
||
Double Excitation Contribution : 9.0200 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.790834 |
|
||
| 3 1 | 2 2 | 13 | | -0.504033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6843 %
|
||
|
||
Double Excitation Contribution : 8.3157 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.532201 |
|
||
| 3 1 | 2 2 | 13 | | 0.767736 |
|
||
| 3 1 | 4 2 | 15 | | 0.194555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4132 %
|
||
|
||
Double Excitation Contribution : 8.5868 %
|
||
|
||
||T1||/||T2|| : 3.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.939026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
|
||
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058607
|
||
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= 0.267845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180367 4.908042
|
||
2 0.267847 7.288478
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.759811202553976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9801 %
|
||
|
||
Double Excitation Contribution : 9.0199 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.790842 |
|
||
| 3 1 | 2 2 | 13 | | -0.504021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6842 %
|
||
|
||
Double Excitation Contribution : 8.3158 %
|
||
|
||
||T1||/||T2|| : 3.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.532189 |
|
||
| 3 1 | 2 2 | 13 | | 0.767744 |
|
||
| 3 1 | 4 2 | 15 | | 0.194556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.191504
|
||
|
||
Printed all double excitations greater than 0.057674
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180370 4.908125
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.847287590979402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9801 %
|
||
|
||
Double Excitation Contribution : 9.0199 %
|
||
|
||
||T1||/||T2|| : 3.1759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.790842 |
|
||
| 3 1 | 2 2 | 13 | | -0.504021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190767
|
||
|
||
Printed all double excitations greater than 0.060066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.325210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1640476687 4.4639641413
|
||
2 0.2604712307 7.0877827354
|
||
3 0.3251915905 8.8489133110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.863610190967109
|
||
@@ 3 2 -7.767186628908365
|
||
@@ 3 3 -7.702466269148996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.737827 |
|
||
| 3 1 | 2 2 | 13 | | -0.581064 |
|
||
| 3 1 | 3 2 | 14 | | 0.265558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.649314 |
|
||
| 3 1 | 2 2 | 13 | | 0.683009 |
|
||
| 3 1 | 3 2 | 14 | | -0.202807 |
|
||
| 3 1 | 4 2 | 15 | | 0.210729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
|
||
|
||
||T1||/||T2|| : 7.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | 0.323754 |
|
||
| 3 1 | 3 2 | 14 | | 0.922274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027313
|
||
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= 0.325192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164048 4.463964
|
||
2 0.260471 7.087783
|
||
3 0.325192 8.848913
|
||
|
||
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 -7.702466269646965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.737827 |
|
||
| 3 1 | 2 2 | 13 | | -0.581064 |
|
||
| 3 1 | 3 2 | 14 | | 0.265558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.649314 |
|
||
| 3 1 | 2 2 | 13 | | 0.683009 |
|
||
| 3 1 | 3 2 | 14 | | -0.202807 |
|
||
| 3 1 | 4 2 | 15 | | 0.210729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
|
||
|
||
||T1||/||T2|| : 7.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | 0.323754 |
|
||
| 3 1 | 3 2 | 14 | | 0.922274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027313
|
||
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= 0.260471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164047 4.463933
|
||
2 0.260470 7.087741
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.767188161255596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.737831 |
|
||
| 3 1 | 2 2 | 13 | | -0.581060 |
|
||
| 3 1 | 3 2 | 14 | | 0.265557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
|
||
|
||
||T1||/||T2|| : 6.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.649309 |
|
||
| 3 1 | 2 2 | 13 | | 0.683012 |
|
||
| 3 1 | 3 2 | 14 | | -0.202809 |
|
||
| 3 1 | 4 2 | 15 | | 0.210730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
|
||
Printed all double excitations greater than 0.028307
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164045 4.463889
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.863612953330660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 7.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.737831 |
|
||
| 3 1 | 2 2 | 13 | | -0.581060 |
|
||
| 3 1 | 3 2 | 14 | | 0.265557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025294
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.713449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3399689988 9.2510270467
|
||
2 0.5865038067 15.9595804251
|
||
3 0.7092673185 19.3001455112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.687688860821083
|
||
@@ 4 2 -7.441154052936163
|
||
@@ 4 3 -7.318390541155550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1994 %
|
||
|
||
Double Excitation Contribution : 8.8006 %
|
||
|
||
||T1||/||T2|| : 3.2191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.951323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.190997
|
||
|
||
Printed all double excitations greater than 0.059332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9551 %
|
||
|
||
Double Excitation Contribution : 98.0449 %
|
||
|
||
||T1||/||T2|| : 0.1412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.043283 |
|
||
| 4 1 | 3 2 | 7 | | -0.130272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346821 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257563 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344456 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249971 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8900
|
||
|
||
Printed all single excitations greater than 0.027965
|
||
|
||
Printed all double excitations greater than 0.198035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7355 %
|
||
|
||
Double Excitation Contribution : 94.2645 %
|
||
|
||
||T1||/||T2|| : 0.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.086481 |
|
||
| 4 1 | 3 2 | 7 | | 0.220340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501164 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470320 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263299 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8167
|
||
|
||
Printed all single excitations greater than 0.047898
|
||
|
||
Printed all double excitations greater than 0.194180
|
||
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= 0.709267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339969 9.251030
|
||
2 0.586508 15.959706
|
||
3 0.709272 19.300266
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.318386114045480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1994 %
|
||
|
||
Double Excitation Contribution : 8.8006 %
|
||
|
||
||T1||/||T2|| : 3.2191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.951323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.190997
|
||
|
||
Printed all double excitations greater than 0.059332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9551 %
|
||
|
||
Double Excitation Contribution : 98.0449 %
|
||
|
||
||T1||/||T2|| : 0.1412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.043283 |
|
||
| 4 1 | 3 2 | 7 | | -0.130273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346819 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257562 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344458 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249972 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8900
|
||
|
||
Printed all single excitations greater than 0.027965
|
||
|
||
Printed all double excitations greater than 0.198035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7355 %
|
||
|
||
Double Excitation Contribution : 94.2645 %
|
||
|
||
||T1||/||T2|| : 0.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.086481 |
|
||
| 4 1 | 3 2 | 7 | | 0.220340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501165 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470319 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263298 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8167
|
||
|
||
Printed all single excitations greater than 0.047898
|
||
|
||
Printed all double excitations greater than 0.194180
|
||
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= 0.586508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339972 9.251116
|
||
2 0.586639 15.963270
|
||
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= 0.586639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339972 9.251116
|
||
2 0.586639 15.963266
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.441018597999398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1995 %
|
||
|
||
Double Excitation Contribution : 8.8005 %
|
||
|
||
||T1||/||T2|| : 3.2192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.951324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104152 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125809 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113366 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112786 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.190997
|
||
|
||
Printed all double excitations greater than 0.059331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9559 %
|
||
|
||
Double Excitation Contribution : 98.0441 %
|
||
|
||
||T1||/||T2|| : 0.1412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.043266 |
|
||
| 4 1 | 3 2 | 7 | | -0.130305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346794 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371933 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257592 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371933 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344442 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249986 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257592 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8900
|
||
|
||
Printed all single excitations greater than 0.027971
|
||
|
||
Printed all double excitations greater than 0.198034
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339979 9.251295
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.687679027162974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2071 %
|
||
|
||
Double Excitation Contribution : 8.7929 %
|
||
|
||
||T1||/||T2|| : 3.2207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.951365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104067 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125733 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113309 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112744 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.191005
|
||
|
||
Printed all double excitations greater than 0.059306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.697597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3398412672 9.2475512930
|
||
2 0.5783700408 15.7382493950
|
||
3 0.6931370623 18.8612189115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.687816592421276
|
||
@@ 4 2 -7.449287818877522
|
||
@@ 4 3 -7.334520797386853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
|
||
|
||
||T1||/||T2|| : 6.8661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.348461 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9059
|
||
|
||
|
||
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 : 18.8612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 99.2717 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.018679 |
|
||
| 4 1 | 2 2 | 6 | | 0.060624 |
|
||
| 4 1 | 3 2 | 7 | | 0.056533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.016997
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
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= 0.693137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339841 9.247547
|
||
2 0.578375 15.738387
|
||
3 0.693142 18.861354
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.334515816977700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
|
||
|
||
||T1||/||T2|| : 6.8661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.348461 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9059
|
||
|
||
|
||
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 : 18.8614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 99.2717 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.018679 |
|
||
| 4 1 | 2 2 | 6 | | 0.060624 |
|
||
| 4 1 | 3 2 | 7 | | 0.056533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.016997
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
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= 0.578375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339837 9.247445
|
||
2 0.578501 15.741816
|
||
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= 0.578501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339837 9.247445
|
||
2 0.578501 15.741812
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.449156890746742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
|
||
|
||
||T1||/||T2|| : 6.8661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.348443 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376947 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267828 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376947 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360064 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266355 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267828 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9059
|
||
|
||
|
||
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= 0.339837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339843 9.247593
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.687815066344372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 2.0706 %
|
||
|
||
||T1||/||T2|| : 6.8690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052856 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064147 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056908 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057726 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064332 |
|
||
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197914
|
||
|
||
|
||
Printed all double excitations greater than 0.028812
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total MP2 energy: -8.0169417060
|
||
Total CC2 energy: -8.0170576840
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1519203 | 4.13396 | 33342.661 | 96.20 |
|
||
| ^1A1 | 2 | 0.2475792 | 6.73697 | 54337.352 | 96.40 |
|
||
| ^1A1 | 3 | 0.2685713 | 7.30820 | 58944.580 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1339739 | 3.64561 | 29403.863 | 99.48 |
|
||
| ^3A1 | 2 | 0.2234948 | 6.08160 | 49051.434 | 99.32 |
|
||
| ^3A1 | 3 | 0.2673062 | 7.27377 | 58666.925 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 |
|
||
| ^1B1 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 |
|
||
| ^1B1 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 |
|
||
| ^3B1 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 |
|
||
| ^3B1 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 |
|
||
| ^1B2 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 |
|
||
| ^1B2 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 |
|
||
| ^3B2 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 |
|
||
| ^3B2 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3474847 | 9.45554 | 76264.070 | 95.60 |
|
||
| ^1A2 | 2 | 0.7020337 | 19.10331 | 154078.594 | 0.06 |
|
||
| ^1A2 | 3 | 0.7841685 | 21.33831 | 172105.095 | 54.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3480114 | 9.46987 | 76379.675 | 99.22 |
|
||
| ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 |
|
||
| ^3A2 | 3 | 0.7876838 | 21.43397 | 172876.613 | 87.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8651373427
|
||
2 ^1A1 -7.7694784896
|
||
3 ^1A1 -7.7484864133
|
||
1 ^3A1 -7.8830838255
|
||
2 ^3A1 -7.7935629023
|
||
3 ^3A1 -7.7497515017
|
||
1 ^1B1 -7.8285954669
|
||
2 ^1B1 -7.7430502613
|
||
3 ^1B1 -7.6644932683
|
||
1 ^3B1 -7.8479681195
|
||
2 ^3B1 -7.7517572778
|
||
3 ^3B1 -7.6857691644
|
||
1 ^1B2 -7.8285954669
|
||
2 ^1B2 -7.7430502613
|
||
3 ^1B2 -7.6644932683
|
||
1 ^3B2 -7.8479681195
|
||
2 ^3B2 -7.7517572778
|
||
3 ^3B2 -7.6857691644
|
||
1 ^1A2 -7.6695730092
|
||
2 ^1A2 -7.3150239468
|
||
3 ^1A2 -7.2328891633
|
||
1 ^3A2 -7.6690462733
|
||
2 ^3A2 -7.3152395022
|
||
3 ^3A2 -7.2293738721
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total RSTAR energy: -8.0170576840
|
||
Total CCSD energy: -8.0275559150
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1437736 | 3.91228 | 31554.654 | 91.57 |
|
||
| ^1A1 | 2 | 0.2401015 | 6.53349 | 52696.185 | 92.16 |
|
||
| ^1A1 | 3 | 0.2632098 | 7.16230 | 57767.876 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1310093 | 3.56495 | 28753.228 | 98.77 |
|
||
| ^3A1 | 2 | 0.2203042 | 5.99478 | 48351.184 | 98.50 |
|
||
| ^3A1 | 3 | 0.2619011 | 7.12669 | 57480.636 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 |
|
||
| ^1B1 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 |
|
||
| ^1B1 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 |
|
||
| ^3B1 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 |
|
||
| ^3B1 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 |
|
||
| ^1B2 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 |
|
||
| ^1B2 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 |
|
||
| ^3B2 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 |
|
||
| ^3B2 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3400278 | 9.25263 | 74627.483 | 91.31 |
|
||
| ^1A2 | 2 | 0.5909194 | 16.07973 | 129691.809 | 2.06 |
|
||
| ^1A2 | 3 | 0.7134489 | 19.41393 | 156583.924 | 6.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3398566 | 9.24797 | 74589.904 | 97.95 |
|
||
| ^3A2 | 2 | 0.5829224 | 15.86213 | 127936.684 | 0.00 |
|
||
| ^3A2 | 3 | 0.6975975 | 18.98259 | 153104.947 | 0.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8837823332
|
||
2 ^1A1 -7.7874544276
|
||
3 ^1A1 -7.7643461039
|
||
1 ^3A1 -7.8965465665
|
||
2 ^3A1 -7.8072517095
|
||
3 ^3A1 -7.7656548631
|
||
1 ^1B1 -7.8470665663
|
||
2 ^1B1 -7.7596313710
|
||
3 ^1B1 -7.6838229081
|
||
1 ^3B1 -7.8634664433
|
||
2 ^3B1 -7.7670515409
|
||
3 ^3B1 -7.7023459853
|
||
1 ^1B2 -7.8470665663
|
||
2 ^1B2 -7.7596313710
|
||
3 ^1B2 -7.6838229081
|
||
1 ^3B2 -7.8634664433
|
||
2 ^3B2 -7.7670515409
|
||
3 ^3B2 -7.7023459853
|
||
1 ^1A2 -7.6875280805
|
||
2 ^1A2 -7.4366365461
|
||
3 ^1A2 -7.3141070573
|
||
1 ^3A2 -7.6876993042
|
||
2 ^3A2 -7.4446334848
|
||
3 ^3A2 -7.3299584408
|
||
|
||
|
||
Total SCF energy: -7.9729721911
|
||
Total RSTAR energy: -8.0275559150
|
||
Total CC3 energy: -8.0276578597
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1435326 | 3.90572 | 31501.766 | 91.41 |
|
||
| ^1A1 | 2 | 0.2400707 | 6.53266 | 52689.428 | 92.08 |
|
||
| ^1A1 | 3 | 0.2631227 | 7.15993 | 57748.755 | 92.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1310024 | 3.56476 | 28751.701 | 98.75 |
|
||
| ^3A1 | 2 | 0.2203263 | 5.99538 | 48356.035 | 98.48 |
|
||
| ^3A1 | 3 | 0.2618451 | 7.12517 | 57468.366 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 |
|
||
| ^1B1 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 |
|
||
| ^1B1 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 |
|
||
| ^3B1 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 |
|
||
| ^3B1 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 |
|
||
| ^1B2 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 |
|
||
| ^1B2 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 |
|
||
| ^3B2 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 |
|
||
| ^3B2 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3399788 | 9.25129 | 74616.728 | 91.21 |
|
||
| ^1A2 | 2 | 0.5866393 | 15.96327 | 128752.435 | 1.96 |
|
||
| ^1A2 | 3 | 0.7092717 | 19.30027 | 155667.153 | 5.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3398428 | 9.24759 | 74586.871 | 97.92 |
|
||
| ^3A2 | 2 | 0.5785010 | 15.74181 | 126966.286 | 0.00 |
|
||
| ^3A2 | 3 | 0.6931420 | 18.86135 | 152127.093 | 0.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8841252523
|
||
2 ^1A1 -7.7875871604
|
||
3 ^1A1 -7.7645351685
|
||
1 ^3A1 -7.8966554692
|
||
2 ^3A1 -7.8073315519
|
||
3 ^3A1 -7.7658127173
|
||
1 ^1B1 -7.8472875910
|
||
2 ^1B1 -7.7598112026
|
||
3 ^1B1 -7.6839599529
|
||
1 ^3B1 -7.8636129533
|
||
2 ^3B1 -7.7671881613
|
||
3 ^3B1 -7.7024662696
|
||
1 ^1B2 -7.8472875910
|
||
2 ^1B2 -7.7598112026
|
||
3 ^1B2 -7.6839599529
|
||
1 ^3B2 -7.8636129533
|
||
2 ^3B2 -7.7671881613
|
||
3 ^3B2 -7.7024662696
|
||
1 ^1A2 -7.6876790272
|
||
2 ^1A2 -7.4410185980
|
||
3 ^1A2 -7.3183861140
|
||
1 ^3A2 -7.6878150663
|
||
2 ^3A2 -7.4491568907
|
||
3 ^3A2 -7.3345158170
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 610.886 104.670
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:51 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 minutes 12 seconds
|
||
Total wall time used in DALTON: 1 minute 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:51 2019
|
||
Host name : nazare076.cluster
|