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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -1.28897818 -3.27625552 -10.92841208
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.013631402 1.05D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003623
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.079182956 2.19D-01 -6.56D-02 5 2 2 0
Virial theorem: -V/T = 1.999925
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.083875860 6.13D-02 -4.69D-03 5 2 2 0
Virial theorem: -V/T = 2.000616
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.084353658 1.54D-02 -4.78D-04 5 2 2 0
Virial theorem: -V/T = 2.000417
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.084397834 2.84D-03 -4.42D-05 5 2 2 0
Virial theorem: -V/T = 2.000440
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.084399136 6.99D-04 -1.30D-06 5 2 2 0
Virial theorem: -V/T = 2.000442
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.084399188 8.49D-05 -5.20D-08 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.084399189 1.12D-05 -1.02D-09 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.084399189 1.02D-06 -1.51D-11 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.084399189 2.89D-07 -1.14D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.084399189112 2.89D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85162820 -10.57170674 -8.04028042 -1.09665431 -0.59985560
0.12148638 0.50340332 0.72127693 0.86547681 0.98289128
1.26456095 2.27885221 3.20977821
2 B1 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
3 B2 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
4 A2 0.98289128
E(LUMO) : 0.12148638 au (symmetry 1)
- E(HOMO) : -0.46932923 au (symmetry 3)
------------------------------------------
gap : 0.59081561 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.084399189112
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.622860727574
@ Final gradient norm: 0.000000289110
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 -0.0009 0.2596 0.6233 -0.4020 1.8069
2 H :s -0.0000 -0.0008 0.0009 -0.1105 -0.1812 -1.1559 -1.9389
3 H :pz 0.0000 0.0004 -0.0004 0.0250 0.0338 0.0017 -0.0164
4 Cl :s 1.0000 0.0000 0.0000 -0.0003 0.0022 -0.0148 0.0093
5 Cl :s 0.0001 -1.0014 0.0047 -0.0052 0.0077 -0.0842 0.0525
6 Cl :s 0.0008 -0.0088 -0.0027 0.9324 -0.2528 0.1320 0.0591
7 Cl :s 0.0002 -0.0011 0.0007 -0.0147 -0.1233 0.7741 0.0292
8 Cl :pz -0.0000 0.0053 1.0001 0.0046 0.0081 0.0078 -0.0198
9 Cl :pz 0.0001 0.0013 -0.0000 -0.0724 -0.7548 -0.4710 0.0602
10 Cl :pz -0.0000 -0.0012 -0.0010 0.0239 0.0764 -0.5714 0.2232
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
13 Cl :dzz -0.0003 0.0025 0.0003 0.0088 0.0371 -0.0446 0.2310
Orbital 8 9 10 11 12 13
1 H :s 0.0715 -0.4461 0.0000 1.3890 1.0850 0.3145
2 H :s -0.1658 1.5708 0.0000 -0.7041 0.0861 -0.5114
3 H :pz -0.1274 0.2022 -0.0000 -0.2355 1.3854 0.2293
4 Cl :s 0.1049 0.1688 -0.0000 0.0639 0.0425 0.0009
5 Cl :s 0.6711 1.0988 -0.0000 0.4122 0.2461 0.6346
6 Cl :s 1.6299 2.5343 -0.0000 0.8931 0.2138 3.6952
7 Cl :s -2.3167 -4.2093 0.0000 -1.4769 -1.3285 0.3289
8 Cl :pz 0.1399 -0.1227 -0.0000 -0.0826 0.0988 0.0374
9 Cl :pz 1.3605 -1.0971 0.0000 -0.5946 0.9166 0.2868
10 Cl :pz -1.6113 1.7741 0.0000 1.0072 0.1034 -0.3220
11 Cl :dxx 0.1393 0.1397 -0.5000 0.3270 0.2856 -1.0386
12 Cl :dyy 0.1393 0.1397 0.5000 0.3270 0.2856 -1.0386
13 Cl :dzz 0.1746 0.2625 0.0000 -0.4169 -0.4560 -1.1226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0000 -0.0208 0.0119 -0.3200 1.0055
2 Cl :px -0.9999 0.0010 -0.1917 -0.0079 0.0171
3 Cl :px 0.0027 -0.9696 -1.8156 -0.0219 0.0507
4 Cl :px -0.0008 -0.0302 2.0634 0.1170 -0.2754
5 Cl :dxz 0.0002 0.0142 -0.0104 0.8768 0.5414
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0000 -0.0208 0.0119 -0.3200 1.0055
2 Cl :py -0.9999 0.0010 -0.1917 -0.0079 0.0171
3 Cl :py 0.0027 -0.9696 -1.8156 -0.0219 0.0507
4 Cl :py -0.0008 -0.0302 2.0634 0.1170 -0.2754
5 Cl :dyz 0.0002 0.0142 -0.0104 0.8768 0.5414
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.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 : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2416962292336962
Iter. 1: Coupled cluster CC2 energy : -460.2416923671202085
Iter. 2: Coupled cluster CC2 energy : -460.2421926141742006
Iter. 3: Coupled cluster CC2 energy : -460.2422247412940237
Iter. 4: Coupled cluster CC2 energy : -460.2422217064992083
Iter. 5: Coupled cluster CC2 energy : -460.2422217025425653
CC2 energy converged to within 0.10D-07 is -460.242221702543
Final 2-norm of the CC vector function: 4.60204670D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total MP2 energy: -460.2416962292
Total CC2 energy: -460.2422217025
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4608178145 12.5394906012
2 0.8045160256 21.8919946758
3 0.8145654548 22.1654535557
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.781403888042064
@@ 1 2 -459.437705676937469
@@ 1 3 -459.427656247707205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6453 %
Double Excitation Contribution : 2.3547 %
||T1||/||T2|| : 6.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.977105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.041424 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056248 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.043859 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.038107 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.038107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1346 %
Double Excitation Contribution : 2.8654 %
||T1||/||T2|| : 5.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.919844 |
| 2 2 | 2 2 | 45 | | -0.216526 |
| 3 3 | 2 2 | 51 | | -0.216527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.042788 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.076318 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.038391 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037161 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0815 %
Double Excitation Contribution : 7.9185 %
||T1||/||T2|| : 3.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.891472 |
| 1 1 | 2 5 | 34 | | 0.243552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.086856 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081870 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.067018 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060661 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060661 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.064357 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.064357 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.064356 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.064356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056280
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
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 0.3324910294 9.0475411482
2 0.6959941815 18.9389650805
3 0.7301865361 19.8693863786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.909730673111198
@@ 1 2 -459.546227521049673
@@ 1 3 -459.512035166446879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5560 %
Double Excitation Contribution (+/-): 0.1182 % / 0.3259 %
||T1||/||T2|| : 14.9736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.964370 |
| 1 1 | 2 5 | 34 | | -0.203812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017249 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019763 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016929 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.013327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5105 %
Double Excitation Contribution (+/-): 0.1202 % / 0.3693 %
||T1||/||T2|| : 14.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.949160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014293 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.019840 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016381 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016789 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.0926 % / 0.6269 %
||T1||/||T2|| : 11.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.691684 |
| 2 2 | 1 2 | 44 | | 0.424451 |
| 3 3 | 1 2 | 50 | | 0.424451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019941 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.025068 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.020218 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.020218 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.019999 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.019999 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.019999 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.019999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016964
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731304963 7.4322588731
2 0.6339309271 17.2501380195
3 0.8225152139 22.3817775037
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.969091206286180
@@ 2 2 -459.608290775457590
@@ 2 3 -459.419706488651855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1352 %
Double Excitation Contribution : 2.8648 %
||T1||/||T2|| : 5.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085973 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.039149 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.034686 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042364 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034059 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.034059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6948 %
Double Excitation Contribution : 3.3052 %
||T1||/||T2|| : 5.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.039367 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050360 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.038054 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.041890 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.083245 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.049378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution : 2.1464 %
||T1||/||T2|| : 6.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.984660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.032808 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031955 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033399 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.031327 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036049 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030714 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2482379934 6.7548994142
2 0.6104092336 16.6100801806
3 0.7916204264 21.5410875720
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.993983709133886
@@ 2 2 -459.631812468948056
@@ 2 3 -459.450601276112764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2509 %
Double Excitation Contribution (+/-): 0.1697 % / 0.5794 %
||T1||/||T2|| : 11.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.036877 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0152 %
Double Excitation Contribution (+/-): 0.2781 % / 0.7067 %
||T1||/||T2|| : 10.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.975724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021376 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020720 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035669 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.038988 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.024760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4283 %
Double Excitation Contribution (+/-): 0.1375 % / 0.4342 %
||T1||/||T2|| : 13.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.978916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018941 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015418 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015916 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015122
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731304963 7.4322588731
2 0.6339309271 17.2501380195
3 0.8225152139 22.3817775037
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.969091206286180
@@ 3 2 -459.608290775457590
@@ 3 3 -459.419706488651855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1352 %
Double Excitation Contribution : 2.8648 %
||T1||/||T2|| : 5.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974913 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.034059 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042364 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085973 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.034686 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.039149 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.034059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6948 %
Double Excitation Contribution : 3.3052 %
||T1||/||T2|| : 5.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971654 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.039367 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.038054 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050360 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.041890 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.083245 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.049378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution : 2.1464 %
||T1||/||T2|| : 6.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.984660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033399 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.032808 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.031955 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.031327 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036049 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030714 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2482379934 6.7548994142
2 0.6104092336 16.6100801806
3 0.7916204264 21.5410875720
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.993983709133886
@@ 3 2 -459.631812468948056
@@ 3 3 -459.450601276112764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2509 %
Double Excitation Contribution (+/-): 0.1697 % / 0.5794 %
||T1||/||T2|| : 11.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978978 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.036877 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0152 %
Double Excitation Contribution (+/-): 0.2781 % / 0.7067 %
||T1||/||T2|| : 10.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.975724 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021376 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020720 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035669 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.038988 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.024760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4283 %
Double Excitation Contribution (+/-): 0.1375 % / 0.4342 %
||T1||/||T2|| : 13.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.978916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015916 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018941 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015418 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015122
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8544967555 23.2520395199
2 0.8554989055 23.2793094083
3 0.9312722464 25.3412068998
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.387724947049492
@@ 4 2 -459.386722797060031
@@ 4 3 -459.310949456181220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5181 %
Double Excitation Contribution : 1.4819 %
||T1||/||T2|| : 8.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701237 |
| 3 2 | 1 2 | 9 | | -0.701237 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030103 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030103 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030103 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4870 %
Double Excitation Contribution : 1.5130 %
||T1||/||T2|| : 8.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701222 |
| 3 2 | 1 2 | 9 | | 0.701222 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030105 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3969 %
Double Excitation Contribution : 1.6031 %
||T1||/||T2|| : 7.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700388 |
| 3 2 | 2 2 | 10 | | -0.700388 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.031696 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031696 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031696 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.031696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025323
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8160918944 22.2069900892
2 0.8574970749 23.3336823647
3 0.8935793575 24.3155312195
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.426129808139478
@@ 4 2 -459.384724627616720
@@ 4 3 -459.348642345023677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6246 %
Double Excitation Contribution (+/-): 0.0912 % / 0.2842 %
||T1||/||T2|| : 16.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703872 |
| 3 2 | 1 2 | 9 | | 0.703872 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014012 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5575 %
Double Excitation Contribution (+/-): 0.0860 % / 0.3566 %
||T1||/||T2|| : 14.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.704925 |
| 3 2 | 1 2 | 9 | | 0.704925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010248 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003999 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010105 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004627 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003999 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005513 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004627 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002904 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.002869 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005513 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010105 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.002869 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006498 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007122 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008920 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005986 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006120 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008920 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.002672 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002968 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.002672 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.004570 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006349 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005477 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.002914 |
| 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | -0.002666 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.002914 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006120 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008920 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.002672 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.002914 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006498 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.004570 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007122 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006349 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005477 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008920 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.002672 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.002914 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005986 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002968 |
| 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | -0.002666 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.002803 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005607 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005598 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006262 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011461 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.011635 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005180 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003467 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.002803 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.004099 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.002803 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006882 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005180 |
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.003009 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003983 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006921 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004390 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.002884 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004264 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003983 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003694 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005607 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005607 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.007521 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003467 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005135 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006921 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003694 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.003766 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005598 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005598 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002803 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005607 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005598 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011461 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006262 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.004099 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004052 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004390 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.004246 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004491 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003830 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.009030 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.003459 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003045 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004931 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006120 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.009030 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010718 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | 0.002919 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.004796 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004252 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004043 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.003459 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.003852 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.004290 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.003765 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004916 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.003631 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.003960 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003661 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004125 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.009030 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.003459 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003626 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004069 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.002976 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004493 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003626 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004069 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003045 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004931 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006120 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.009030 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | -0.002919 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.004796 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004252 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004043 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.003459 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010718 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004493 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.002976 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004916 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004125 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.003852 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.004290 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.003765 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.003631 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.003960 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.002661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6188 %
Double Excitation Contribution (+/-): 0.0878 % / 0.2934 %
||T1||/||T2|| : 16.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701178 |
| 3 2 | 2 2 | 10 | | 0.701178 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015083 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012349
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2422217025425653
Iter. 1: Coupled cluster CCSD energy : -460.2542243456725259
Iter. 2: Coupled cluster CCSD energy : -460.2573943114536519
Iter. 3: Coupled cluster CCSD energy : -460.2575581940319580
Iter. 4: Coupled cluster CCSD energy : -460.2575687780382054
Iter. 5: Coupled cluster CCSD energy : -460.2575609935165062
Iter. 6: Coupled cluster CCSD energy : -460.2575613804087311
Iter. 7: Coupled cluster CCSD energy : -460.2575614059208533
Iter. 8: Coupled cluster CCSD energy : -460.2575613577250238
Iter. 9: Coupled cluster CCSD energy : -460.2575613596375774
CCSD energy converged to within 0.10D-07 is -460.257561359638
Final 2-norm of the CC vector function: 2.99202354D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2422217025
Total CCSD energy: -460.2575613596
+--------------------------------------------+
! 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: 2705
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 0.4575689739 12.4510851508
2 0.7277868282 19.8040870058
3 0.7978317260 21.7101056308
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.799992385758742
@@ 1 2 -459.529774531413580
@@ 1 3 -459.459729633647157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1334 %
Double Excitation Contribution : 3.8666 %
||T1||/||T2|| : 4.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.968092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.049474 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.087861 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058646 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.042635 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.042635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3571 %
Double Excitation Contribution : 32.6429 %
||T1||/||T2|| : 1.4365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.776366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.173242 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175007 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.238810 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.141805 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.238806 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.141803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.164143
Printed all double excitations greater than 0.114268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0757 %
Double Excitation Contribution : 4.9243 %
||T1||/||T2|| : 4.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.926212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.049670 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.092385 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.062562 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044546 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044382
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.3317358726 9.0269922869
2 0.6923198522 18.8389814932
3 0.7099269530 19.3180950792
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.925825486989424
@@ 1 2 -459.565241507483279
@@ 1 3 -459.547634406632596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5134 %
||T1||/||T2|| : 12.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.963416 |
| 1 1 | 2 5 | 34 | | -0.205643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020904 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025576 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020201 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0553 %
Double Excitation Contribution (+/-): 0.1142 % / 0.8305 %
||T1||/||T2|| : 10.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.328395 |
| 1 1 | 2 5 | 34 | | 0.895928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.028904 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.021210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6162 %
Double Excitation Contribution (+/-): 0.1307 % / 2.2531 %
||T1||/||T2|| : 6.3992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.759250 |
| 1 1 | 2 5 | 34 | | -0.373741 |
| 2 2 | 1 2 | 44 | | 0.273363 |
| 3 3 | 1 2 | 50 | | 0.273363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.038022 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.051229 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.037614 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.037614 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.033806 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.042286 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.042286 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.033806 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.042286 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.042286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030879
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.2675477722 7.2803452240
2 0.6268260610 17.0568047796
3 0.8046216662 21.8948693014
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.990013587432202
@@ 2 2 -459.630735298604009
@@ 2 3 -459.452939693484041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8166 %
Double Excitation Contribution : 5.1834 %
||T1||/||T2|| : 4.2770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.962146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.135545 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045917 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6298 %
Double Excitation Contribution : 5.3702 %
||T1||/||T2|| : 4.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.959691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056279 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | 1273 | 0.046570 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056368 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.115388 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9181 %
Double Excitation Contribution : 34.0819 %
||T1||/||T2|| : 1.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.793355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.511748 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.162380
Printed all double excitations greater than 0.116759
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.2452196982 6.6727674238
2 0.6055299822 16.4773089962
3 0.7628202209 20.7573941135
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.012341661428820
@@ 2 2 -459.652031377442199
@@ 2 3 -459.494741138755785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8353 %
Double Excitation Contribution (+/-): 0.1463 % / 1.0184 %
||T1||/||T2|| : 9.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.057353 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022222 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6303 %
Double Excitation Contribution (+/-): 0.2415 % / 1.1282 %
||T1||/||T2|| : 8.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973076 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.026491 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.032683 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.056946 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4144 %
Double Excitation Contribution (+/-): 0.8648 % / 36.7208 %
||T1||/||T2|| : 1.2886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.734827 |
| 1 2 | 6 2 | 29 | | 0.166778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.550536 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.140337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.158006
Printed all double excitations greater than 0.122614
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.2675477722 7.2803452240
2 0.6268260610 17.0568047796
3 0.8046216662 21.8948693014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.990013587432202
@@ 3 2 -459.630735298604009
@@ 3 3 -459.452939693484041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8166 %
Double Excitation Contribution : 5.1834 %
||T1||/||T2|| : 4.2770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.962146 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067298 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.135545 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6298 %
Double Excitation Contribution : 5.3702 %
||T1||/||T2|| : 4.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.959691 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056279 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | 1377 | 0.046570 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056368 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.115388 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9181 %
Double Excitation Contribution : 34.0819 %
||T1||/||T2|| : 1.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.793355 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.511748 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.162380
Printed all double excitations greater than 0.116759
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.2452196982 6.6727674238
2 0.6055299822 16.4773089962
3 0.7628202209 20.7573941135
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.012341661428820
@@ 3 2 -459.652031377442199
@@ 3 3 -459.494741138755785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8353 %
Double Excitation Contribution (+/-): 0.1463 % / 1.0184 %
||T1||/||T2|| : 9.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976182 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.057353 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022222 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6303 %
Double Excitation Contribution (+/-): 0.2415 % / 1.1282 %
||T1||/||T2|| : 8.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973076 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.026491 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.032683 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.056946 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4144 %
Double Excitation Contribution (+/-): 0.8648 % / 36.7208 %
||T1||/||T2|| : 1.2886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.734827 |
| 1 3 | 6 2 | 31 | | 0.166778 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.550536 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.140337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.158006
Printed all double excitations greater than 0.122614
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.7897067386 21.4890134781
2 0.8466464843 23.0384227753
3 0.8513227479 23.1656703808
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.467854621004165
@@ 4 2 -459.410914875299227
@@ 4 3 -459.406238611700587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0953 %
Double Excitation Contribution : 95.9047 %
||T1||/||T2|| : 0.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.132856 |
| 2 3 | 2 2 | 16 | | -0.052948 |
| 3 2 | 1 2 | 9 | | -0.132856 |
| 3 2 | 2 2 | 10 | | -0.052948 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.901454 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.203997 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.203997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.040474
Printed all double excitations greater than 0.195862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9199 %
Double Excitation Contribution : 3.0801 %
||T1||/||T2|| : 5.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695857 |
| 3 2 | 1 2 | 9 | | -0.695857 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037913 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.037913 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.037913 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2836 %
Double Excitation Contribution : 4.7164 %
||T1||/||T2|| : 4.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.688892 |
| 3 2 | 1 2 | 9 | | 0.688892 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043435
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.7354949845 20.0138366084
2 0.8112086408 22.0741099982
3 0.8497861753 23.1238581132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.522066375114321
@@ 4 2 -459.446352718876994
@@ 4 3 -459.407775184310083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2946 %
Double Excitation Contribution (+/-): 0.4370 % / 94.2684 %
||T1||/||T2|| : 0.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.143652 |
| 2 3 | 2 2 | 16 | | 0.076047 |
| 3 2 | 1 2 | 9 | | -0.143652 |
| 3 2 | 2 2 | 10 | | -0.076047 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.894867 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.200276 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.200276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.046020
Printed all double excitations greater than 0.194633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3256 %
Double Excitation Contribution (+/-): 0.0998 % / 0.5746 %
||T1||/||T2|| : 12.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703252 |
| 3 2 | 1 2 | 9 | | 0.703252 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018147 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9798 %
Double Excitation Contribution (+/-): 0.1458 % / 0.8744 %
||T1||/||T2|| : 9.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702620 |
| 3 2 | 1 2 | 9 | | 0.702620 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.037461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020201
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2575613596375774
Iter. 1: Coupled cluster CC3 energy : -460.2600762168673327
Iter. 2: Coupled cluster CC3 energy : -460.2602617859491829
Iter. 3: Coupled cluster CC3 energy : -460.2603301239238363
Iter. 4: Coupled cluster CC3 energy : -460.2603313995516601
Iter. 5: Coupled cluster CC3 energy : -460.2603294295631144
Iter. 6: Coupled cluster CC3 energy : -460.2603290386280719
Iter. 7: Coupled cluster CC3 energy : -460.2603289267132141
Iter. 8: Coupled cluster CC3 energy : -460.2603289351309854
CC3 energy converged to within 0.10D-07 is -460.260328935131
Final 2-norm of the CC vector function: 4.42163281D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2575613596
Total CC3 energy: -460.2603289351
+--------------------------------------------+
! 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: 2705
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= 0.797832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548136678 12.3761094597
2 0.6913529765 18.8126714672
3 0.7940182073 21.6063345081
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.805515267285784
@@ 1 2 -459.568975958670421
@@ 1 3 -459.466310727847485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5854 %
Double Excitation Contribution : 4.4146 %
||T1||/||T2|| : 4.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.965299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052284 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100541 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7275 %
Double Excitation Contribution : 55.2725 %
||T1||/||T2|| : 0.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.629229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213773 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172594 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387909 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184497 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387901 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.133757
Printed all double excitations greater than 0.148691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5652 %
Double Excitation Contribution : 8.4348 %
||T1||/||T2|| : 3.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.906740 |
| 2 2 | 2 2 | 45 | | -0.198125 |
| 3 3 | 2 2 | 51 | | -0.198129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145420 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096079 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058086
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= 0.794018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454818 12.376235
2 0.691427 18.814684
3 0.794027 21.606566
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.466302214086511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5857 %
Double Excitation Contribution : 4.4143 %
||T1||/||T2|| : 4.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.965301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052283 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100533 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7453 %
Double Excitation Contribution : 55.2547 %
||T1||/||T2|| : 0.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.629353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213727 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172607 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387803 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184503 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387795 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.133784
Printed all double excitations greater than 0.148667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5641 %
Double Excitation Contribution : 8.4359 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.906748 |
| 2 2 | 2 2 | 45 | | -0.198118 |
| 3 3 | 2 2 | 51 | | -0.198122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145399 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096111 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058089
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= 0.691427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454969 12.380323
2 0.693510 18.871357
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= 0.693510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454966 12.380258
2 0.693469 18.870263
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.566859496291102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6089 %
Double Excitation Contribution : 4.3911 %
||T1||/||T2|| : 4.6662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.965424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052171 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100040 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061646 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044722 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8881 %
Double Excitation Contribution : 54.1119 %
||T1||/||T2|| : 0.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.637494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.212541 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.173648 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.380610 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.183470 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.380604 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.183467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.135481
Printed all double excitations greater than 0.147122
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455283 12.388883
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455283 12.388875
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.805046138483760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6565 %
Double Excitation Contribution : 4.3435 %
||T1||/||T2|| : 4.6929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.965674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051960 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.098866 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061452 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044566 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041682
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.709927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313459752 9.0163826370
2 0.6904543063 18.7882174071
3 0.7075545490 19.2535386833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.928982959952862
@@ 1 2 -459.569874628870082
@@ 1 3 -459.552774386094541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
||T1||/||T2|| : 12.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.963415 |
| 1 1 | 2 5 | 34 | | -0.204776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
||T1||/||T2|| : 9.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.374724 |
| 1 1 | 2 5 | 34 | | 0.872728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1494 %
Double Excitation Contribution (+/-): 0.1564 % / 2.6941 %
||T1||/||T2|| : 5.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.743425 |
| 1 1 | 2 5 | 34 | | -0.415927 |
| 2 2 | 1 2 | 44 | | 0.263129 |
| 3 3 | 1 2 | 50 | | 0.263129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033767
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= 0.707555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331346 9.016392
2 0.690455 18.788248
3 0.707552 19.253482
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.552776451404270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
||T1||/||T2|| : 12.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.963415 |
| 1 1 | 2 5 | 34 | | -0.204776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
||T1||/||T2|| : 9.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.374735 |
| 1 1 | 2 5 | 34 | | 0.872722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1494 %
Double Excitation Contribution (+/-): 0.1564 % / 2.6941 %
||T1||/||T2|| : 5.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.743427 |
| 1 1 | 2 5 | 34 | | -0.415924 |
| 2 2 | 1 2 | 44 | | 0.263129 |
| 3 3 | 1 2 | 50 | | 0.263129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033767
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= 0.690455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331349 9.016462
2 0.690463 18.788465
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.569865516308084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
||T1||/||T2|| : 12.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.963415 |
| 1 1 | 2 5 | 34 | | -0.204779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
||T1||/||T2|| : 9.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.374736 |
| 1 1 | 2 5 | 34 | | 0.872720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021468
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331539 9.021644
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331539 9.021644
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.928789626238142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1271 % / 0.5544 %
||T1||/||T2|| : 12.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.963411 |
| 1 1 | 2 5 | 34 | | -0.204903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022725 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026935 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020887 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.804622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642308363 7.1900868066
2 0.6241890118 16.9850470210
3 0.7588564061 20.6495332271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.996098098834977
@@ 2 2 -459.636139923282769
@@ 2 3 -459.501472529010698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8081 %
Double Excitation Contribution : 6.1919 %
||T1||/||T2|| : 3.8923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.956452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.158040 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.051062 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6480 %
Double Excitation Contribution : 6.3520 %
||T1||/||T2|| : 3.8397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.954394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060524 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059696 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135601 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193544
Printed all double excitations greater than 0.050406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6655 %
Double Excitation Contribution : 89.3345 %
||T1||/||T2|| : 0.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.156482 |
| 1 2 | 3 2 | 26 | | 0.253351 |
| 1 2 | 6 2 | 29 | | 0.099575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.872078 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.065316
Printed all double excitations greater than 0.189034
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= 0.758856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264295 7.191846
2 0.624222 16.985941
3 0.759967 20.679755
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= 0.759967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264294 7.191812
2 0.624222 16.985943
3 0.759940 20.679029
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.500388595265576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8285 %
Double Excitation Contribution : 6.1715 %
||T1||/||T2|| : 3.8992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.956568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.157572 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050984 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6673 %
Double Excitation Contribution : 6.3327 %
||T1||/||T2|| : 3.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.954498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060435 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059646 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135214 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8909 %
Double Excitation Contribution : 89.1091 %
||T1||/||T2|| : 0.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.156274 |
| 1 2 | 3 2 | 26 | | 0.257610 |
| 1 2 | 6 2 | 29 | | 0.099750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.870586 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.066003
Printed all double excitations greater than 0.188795
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= 0.624222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264475 7.196724
2 0.624323 16.988698
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= 0.624323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264475 7.196721
2 0.624323 16.988698
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.636005743972191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8851 %
Double Excitation Contribution : 6.1149 %
||T1||/||T2|| : 3.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.956891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156286 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050747 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7202 %
Double Excitation Contribution : 6.2798 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.954780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060227 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059510 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.134089 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050119
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264908 7.208510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264907 7.208499
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.995421480315599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0071 %
Double Excitation Contribution : 5.9929 %
||T1||/||T2|| : 3.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.957586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.153522 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050223 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048961
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.762820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429037174 6.6097463792
2 0.6035094335 16.4223270705
3 0.7070601926 19.2400865596
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.017425217766004
@@ 2 2 -459.656819501587449
@@ 2 3 -459.553268742558998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6300 %
Double Excitation Contribution (+/-): 0.1616 % / 1.2084 %
||T1||/||T2|| : 8.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.067254 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024621 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3200 %
Double Excitation Contribution (+/-): 0.3200 % / 1.3601 %
||T1||/||T2|| : 7.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971542 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028312 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040844 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065975 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8063 %
Double Excitation Contribution (+/-): 1.7735 % / 75.4202 %
||T1||/||T2|| : 0.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.218447 |
| 1 2 | 3 2 | 26 | | 0.353035 |
| 1 2 | 6 2 | 29 | | 0.195833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.804407 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.095512
Printed all double excitations greater than 0.175720
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= 0.707060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242961 6.611306
2 0.603539 16.423136
3 0.708424 19.277201
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= 0.708424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242961 6.611297
2 0.603541 16.423183
3 0.708396 19.276425
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.551933316669874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.1613 % / 1.2037 %
||T1||/||T2|| : 8.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066995 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024575 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.3178 % / 1.3540 %
||T1||/||T2|| : 7.6691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971586 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028288 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040631 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065785 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1015 %
Double Excitation Contribution (+/-): 1.7701 % / 75.1285 %
||T1||/||T2|| : 0.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.217731 |
| 1 2 | 3 2 | 26 | | 0.356935 |
| 1 2 | 6 2 | 29 | | 0.196261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.802474 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.096128
Printed all double excitations greater than 0.175384
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= 0.603541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243065 6.614135
2 0.603597 16.424717
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.656731673469494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.1606 % / 1.1954 %
||T1||/||T2|| : 8.5290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066558 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024500 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.3140 % / 1.3435 %
||T1||/||T2|| : 7.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971652 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028235 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040240 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065428 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243397 6.623162
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243397 6.623161
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.016932237116976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.1588 % / 1.1717 %
||T1||/||T2|| : 8.6117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065293 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024252 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.804622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642308363 7.1900868066
2 0.6241890118 16.9850470210
3 0.7588564061 20.6495332271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.996098098834977
@@ 3 2 -459.636139923282713
@@ 3 3 -459.501472529010698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8081 %
Double Excitation Contribution : 6.1919 %
||T1||/||T2|| : 3.8923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.956452 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072033 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.158040 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.051062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6480 %
Double Excitation Contribution : 6.3520 %
||T1||/||T2|| : 3.8397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.954394 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060524 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059696 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135601 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193544
Printed all double excitations greater than 0.050406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6655 %
Double Excitation Contribution : 89.3345 %
||T1||/||T2|| : 0.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.156482 |
| 1 3 | 3 2 | 28 | | 0.253351 |
| 1 3 | 6 2 | 31 | | 0.099575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.872078 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.065316
Printed all double excitations greater than 0.189034
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= 0.758856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264295 7.191846
2 0.624222 16.985941
3 0.759967 20.679755
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= 0.759967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264294 7.191812
2 0.624222 16.985943
3 0.759940 20.679029
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.500388595265576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8285 %
Double Excitation Contribution : 6.1715 %
||T1||/||T2|| : 3.8992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.956568 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071967 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.157572 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6673 %
Double Excitation Contribution : 6.3327 %
||T1||/||T2|| : 3.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.954498 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060435 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059646 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135214 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8909 %
Double Excitation Contribution : 89.1091 %
||T1||/||T2|| : 0.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.156274 |
| 1 3 | 3 2 | 28 | | 0.257610 |
| 1 3 | 6 2 | 31 | | 0.099750 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.870586 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.066003
Printed all double excitations greater than 0.188795
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= 0.624222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264475 7.196724
2 0.624323 16.988698
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= 0.624323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264475 7.196721
2 0.624323 16.988698
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.636005743972191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8851 %
Double Excitation Contribution : 6.1149 %
||T1||/||T2|| : 3.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.956891 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071752 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156286 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7202 %
Double Excitation Contribution : 6.2798 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.954780 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060227 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059510 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.134089 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050119
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264908 7.208510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264907 7.208499
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.995421480315599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0071 %
Double Excitation Contribution : 5.9929 %
||T1||/||T2|| : 3.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.957586 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071276 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.153522 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.762820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429037174 6.6097463792
2 0.6035094335 16.4223270705
3 0.7070601926 19.2400865596
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.017425217766004
@@ 3 2 -459.656819501587449
@@ 3 3 -459.553268742558998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6300 %
Double Excitation Contribution (+/-): 0.1616 % / 1.2084 %
||T1||/||T2|| : 8.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974619 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.067254 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024621 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3200 %
Double Excitation Contribution (+/-): 0.3200 % / 1.3601 %
||T1||/||T2|| : 7.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971542 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028312 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040844 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065975 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8063 %
Double Excitation Contribution (+/-): 1.7735 % / 75.4202 %
||T1||/||T2|| : 0.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.218447 |
| 1 3 | 3 2 | 28 | | 0.353035 |
| 1 3 | 6 2 | 31 | | 0.195833 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.804407 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.095512
Printed all double excitations greater than 0.175720
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= 0.707060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242961 6.611306
2 0.603539 16.423136
3 0.708424 19.277201
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= 0.708424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242961 6.611297
2 0.603541 16.423183
3 0.708396 19.276425
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.551933316669874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.1613 % / 1.2037 %
||T1||/||T2|| : 8.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974660 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066995 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024575 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.3178 % / 1.3540 %
||T1||/||T2|| : 7.6691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971586 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028288 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040631 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065785 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1015 %
Double Excitation Contribution (+/-): 1.7701 % / 75.1285 %
||T1||/||T2|| : 0.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.217731 |
| 1 3 | 3 2 | 28 | | 0.356935 |
| 1 3 | 6 2 | 31 | | 0.196261 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.802474 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.096128
Printed all double excitations greater than 0.175384
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= 0.603541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243065 6.614135
2 0.603597 16.424717
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.656731673469494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.1606 % / 1.1954 %
||T1||/||T2|| : 8.5290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974729 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066558 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024500 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.3140 % / 1.3435 %
||T1||/||T2|| : 7.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971652 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028235 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040240 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065428 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243397 6.623162
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243397 6.623161
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.016932237116976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.1588 % / 1.1717 %
||T1||/||T2|| : 8.6117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974930 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065293 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024252 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.851323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6948477534 18.9077691841
2 0.8442779428 22.9739714827
3 0.8478169253 23.0702720928
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.565481181771247
@@ 4 2 -459.416050992289456
@@ 4 3 -459.412512009876025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6125 %
Double Excitation Contribution : 99.3875 %
||T1||/||T2|| : 0.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.043082 |
| 2 3 | 2 2 | 16 | | -0.034562 |
| 3 2 | 1 2 | 9 | | -0.043082 |
| 3 2 | 2 2 | 10 | | -0.034562 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.015652
Printed all double excitations greater than 0.199387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7119 %
Double Excitation Contribution : 3.2881 %
||T1||/||T2|| : 5.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695160 |
| 3 2 | 1 2 | 9 | | -0.695160 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6731 %
Double Excitation Contribution : 3.3269 %
||T1||/||T2|| : 5.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694499 |
| 3 2 | 1 2 | 9 | | 0.694499 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036479
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= 0.847817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695007 18.912100
2 0.844281 22.974052
3 0.847821 23.070387
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 -459.412507778222619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6136 %
Double Excitation Contribution : 99.3864 %
||T1||/||T2|| : 0.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.043152 |
| 2 3 | 2 2 | 16 | | -0.034559 |
| 3 2 | 1 2 | 9 | | -0.043152 |
| 3 2 | 2 2 | 10 | | -0.034559 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.015667
Printed all double excitations greater than 0.199385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7119 %
Double Excitation Contribution : 3.2881 %
||T1||/||T2|| : 5.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695160 |
| 3 2 | 1 2 | 9 | | -0.695160 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6724 %
Double Excitation Contribution : 3.3276 %
||T1||/||T2|| : 5.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694497 |
| 3 2 | 1 2 | 9 | | 0.694497 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036483
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= 0.844281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695166 18.916436
2 0.844284 22.974134
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.416045028882081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6143 %
Double Excitation Contribution : 99.3857 %
||T1||/||T2|| : 0.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.043171 |
| 2 3 | 2 2 | 16 | | -0.034581 |
| 3 2 | 1 2 | 9 | | -0.043171 |
| 3 2 | 2 2 | 10 | | -0.034581 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.015675
Printed all double excitations greater than 0.199385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7119 %
Double Excitation Contribution : 3.2881 %
||T1||/||T2|| : 5.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695160 |
| 3 2 | 1 2 | 9 | | -0.695160 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036266
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701400 19.086058
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701157 19.079451
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701166 19.079709
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.559162494062377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6749 %
Double Excitation Contribution : 99.3251 %
||T1||/||T2|| : 0.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.045925 |
| 2 3 | 2 2 | 16 | | -0.035399 |
| 3 2 | 1 2 | 9 | | -0.045925 |
| 3 2 | 2 2 | 10 | | -0.035399 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.935981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.016430
Printed all double excitations greater than 0.199324
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.849786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6388789740 17.3847812257
2 0.8087484560 22.0071649662
3 0.8470289962 23.0488314516
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.621449961112660
@@ 4 2 -459.451580479102006
@@ 4 3 -459.413299938967384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2482 %
Double Excitation Contribution (+/-): 0.3349 % / 98.4169 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.059721 |
| 2 3 | 2 2 | 16 | | 0.051473 |
| 3 2 | 1 2 | 9 | | -0.059721 |
| 3 2 | 2 2 | 10 | | -0.051473 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.022345
Printed all double excitations greater than 0.198748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
||T1||/||T2|| : 11.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703140 |
| 3 2 | 1 2 | 9 | | 0.703140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.2133 % / 0.8352 %
||T1||/||T2|| : 9.7150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702814 |
| 3 2 | 1 2 | 9 | | 0.702814 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021822 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020479
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= 0.847029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.639008 17.388295
2 0.808750 22.007216
3 0.847031 23.048889
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.413297821051856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2497 %
Double Excitation Contribution (+/-): 0.3348 % / 98.4154 %
||T1||/||T2|| : 0.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.059785 |
| 2 3 | 2 2 | 16 | | 0.051470 |
| 3 2 | 1 2 | 9 | | -0.059785 |
| 3 2 | 2 2 | 10 | | -0.051470 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.022358
Printed all double excitations greater than 0.198746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
||T1||/||T2|| : 11.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703140 |
| 3 2 | 1 2 | 9 | | 0.703140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9515 %
Double Excitation Contribution (+/-): 0.2133 % / 0.8352 %
||T1||/||T2|| : 9.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702813 |
| 3 2 | 1 2 | 9 | | 0.702813 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021837 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020479
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= 0.808750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640771 17.436274
2 0.808776 22.007915
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.451552925645274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2781 %
Double Excitation Contribution (+/-): 0.3371 % / 98.3848 %
||T1||/||T2|| : 0.1138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.060682 |
| 2 3 | 2 2 | 16 | | 0.051797 |
| 3 2 | 1 2 | 9 | | -0.060682 |
| 3 2 | 2 2 | 10 | | -0.051797 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.022611
Printed all double excitations greater than 0.198718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
||T1||/||T2|| : 11.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703140 |
| 3 2 | 1 2 | 9 | | 0.703140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647749 17.626146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647483 17.618899
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647493 17.619173
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.612836217489757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3982 %
Double Excitation Contribution (+/-): 0.3445 % / 98.2574 %
||T1||/||T2|| : 0.1191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.064514 |
| 2 3 | 2 2 | 16 | | 0.052935 |
| 3 2 | 1 2 | 9 | | -0.064514 |
| 3 2 | 2 2 | 10 | | -0.052935 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.931680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.023649
Printed all double excitations greater than 0.198597
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0843991891
Total MP2 energy: -460.2416962292
Total CC2 energy: -460.2422217025
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4608178 | 12.53949 | 101137.819 | 97.65 |
| ^1A1 | 2 | 0.8045160 | 21.89199 | 176570.857 | 97.13 |
| ^1A1 | 3 | 0.8145655 | 22.16545 | 178776.451 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3324910 | 9.04754 | 72973.345 | 99.56 |
| ^3A1 | 2 | 0.6959942 | 18.93897 | 152753.065 | 99.51 |
| ^3A1 | 3 | 0.7301865 | 19.86939 | 160257.419 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 |
| ^1B1 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 |
| ^1B1 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 |
| ^3B1 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 |
| ^3B1 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 |
| ^1B2 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 |
| ^1B2 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 |
| ^3B2 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 |
| ^3B2 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8544968 | 23.25204 | 187540.359 | 98.52 |
| ^1A2 | 2 | 0.8554989 | 23.27931 | 187760.305 | 98.49 |
| ^1A2 | 3 | 0.9312722 | 25.34121 | 204390.631 | 98.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8160919 | 22.20699 | 179111.466 | 99.62 |
| ^3A2 | 2 | 0.8574971 | 23.33368 | 188198.853 | 99.56 |
| ^3A2 | 3 | 0.8935794 | 24.31553 | 196117.998 | 99.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7814038880
2 ^1A1 -459.4377056769
3 ^1A1 -459.4276562477
1 ^3A1 -459.9097306731
2 ^3A1 -459.5462275210
3 ^3A1 -459.5120351664
1 ^1B1 -459.9690912063
2 ^1B1 -459.6082907755
3 ^1B1 -459.4197064887
1 ^3B1 -459.9939837091
2 ^3B1 -459.6318124689
3 ^3B1 -459.4506012761
1 ^1B2 -459.9690912063
2 ^1B2 -459.6082907755
3 ^1B2 -459.4197064887
1 ^3B2 -459.9939837091
2 ^3B2 -459.6318124689
3 ^3B2 -459.4506012761
1 ^1A2 -459.3877249470
2 ^1A2 -459.3867227971
3 ^1A2 -459.3109494562
1 ^3A2 -459.4261298081
2 ^3A2 -459.3847246276
3 ^3A2 -459.3486423450
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2422217025
Total CCSD energy: -460.2575613596
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4575690 | 12.45109 | 100424.781 | 96.13 |
| ^1A1 | 2 | 0.7277868 | 19.80409 | 159730.744 | 67.36 |
| ^1A1 | 3 | 0.7978317 | 21.71011 | 175103.822 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3317359 | 9.02699 | 72807.608 | 99.37 |
| ^3A1 | 2 | 0.6923199 | 18.83898 | 151946.643 | 99.06 |
| ^3A1 | 3 | 0.7099270 | 19.31810 | 155810.955 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 |
| ^1B1 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 |
| ^1B1 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 |
| ^3B1 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 |
| ^3B1 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 |
| ^1B2 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 |
| ^1B2 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 |
| ^3B2 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 |
| ^3B2 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7897067 | 21.48901 | 173320.594 | 4.10 |
| ^1A2 | 2 | 0.8466465 | 23.03842 | 185817.423 | 96.92 |
| ^1A2 | 3 | 0.8513227 | 23.16567 | 186843.745 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7354950 | 20.01384 | 161422.489 | 5.29 |
| ^3A2 | 2 | 0.8112086 | 22.07411 | 178039.716 | 99.33 |
| ^3A2 | 3 | 0.8497862 | 23.12386 | 186506.506 | 98.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7999923858
2 ^1A1 -459.5297745314
3 ^1A1 -459.4597296336
1 ^3A1 -459.9258254870
2 ^3A1 -459.5652415075
3 ^3A1 -459.5476344066
1 ^1B1 -459.9900135874
2 ^1B1 -459.6307352986
3 ^1B1 -459.4529396935
1 ^3B1 -460.0123416614
2 ^3B1 -459.6520313774
3 ^3B1 -459.4947411388
1 ^1B2 -459.9900135874
2 ^1B2 -459.6307352986
3 ^1B2 -459.4529396935
1 ^3B2 -460.0123416614
2 ^3B2 -459.6520313774
3 ^3B2 -459.4947411388
1 ^1A2 -459.4678546210
2 ^1A2 -459.4109148753
3 ^1A2 -459.4062386117
1 ^3A2 -459.5220663751
2 ^3A2 -459.4463527189
3 ^3A2 -459.4077751843
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2575613596
Total CC3 energy: -460.2603289351
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4552828 | 12.38888 | 99923.023 | 95.66 |
| ^1A1 | 2 | 0.6934694 | 18.87026 | 152198.948 | 45.89 |
| ^1A1 | 3 | 0.7940267 | 21.60657 | 174268.720 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3315393 | 9.02164 | 72764.467 | 99.32 |
| ^3A1 | 2 | 0.6904634 | 18.78847 | 151539.203 | 98.85 |
| ^3A1 | 3 | 0.7075525 | 19.25348 | 155289.819 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 |
| ^1B1 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 |
| ^1B1 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 |
| ^3B1 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 |
| ^3B1 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 |
| ^1B2 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 |
| ^1B2 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 |
| ^3B2 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 |
| ^3B2 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7011664 | 19.07971 | 153888.245 | 0.67 |
| ^1A2 | 2 | 0.8442839 | 22.97413 | 185298.897 | 96.71 |
| ^1A2 | 3 | 0.8478212 | 23.07039 | 186075.234 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6474927 | 17.61917 | 142108.224 | 1.40 |
| ^3A2 | 2 | 0.8087760 | 22.00791 | 177505.815 | 99.27 |
| ^3A2 | 3 | 0.8470311 | 23.04889 | 185901.840 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8050461385
2 ^1A1 -459.5668594963
3 ^1A1 -459.4663022141
1 ^3A1 -459.9287896262
2 ^3A1 -459.5698655163
3 ^3A1 -459.5527764514
1 ^1B1 -459.9954214803
2 ^1B1 -459.6360057440
3 ^1B1 -459.5003885953
1 ^3B1 -460.0169322371
2 ^3B1 -459.6567316735
3 ^3B1 -459.5519333167
1 ^1B2 -459.9954214803
2 ^1B2 -459.6360057440
3 ^1B2 -459.5003885953
1 ^3B2 -460.0169322371
2 ^3B2 -459.6567316735
3 ^3B2 -459.5519333167
1 ^1A2 -459.5591624941
2 ^1A2 -459.4160450289
3 ^1A2 -459.4125077782
1 ^3A2 -459.6128362175
2 ^3A2 -459.4515529256
3 ^3A2 -459.4132978211
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 425.088 129.627
Date and time (Linux) : Thu Jan 16 08:20:07 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 5 seconds
Total wall time used in DALTON: 2 minutes 10 seconds
Date and time (Linux) : Thu Jan 16 08:20:07 2020
Host name : nazare094.cluster
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