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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 08:15:56 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 2.100
*******************************************************************
*********** 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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437
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: 0.06 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
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
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 08:15:56 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 -459.947778974 1.30D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002739
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.057154001 2.67D-01 -1.09D-01 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.04; Cl -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.064216709 7.29D-02 -7.06D-03 5 2 2 0
Virial theorem: -V/T = 1.999529
@ MULPOP H 0.06; Cl -0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.064849934 1.57D-02 -6.33D-04 5 2 2 0
Virial theorem: -V/T = 1.999354
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 5 -460.064891127 2.04D-03 -4.12D-05 5 2 2 0
Virial theorem: -V/T = 1.999363
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 6 -460.064891698 4.40D-04 -5.71D-07 5 2 2 0
Virial theorem: -V/T = 1.999365
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 7 -460.064891718 9.33D-05 -2.00D-08 5 2 2 0
Virial theorem: -V/T = 1.999366
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 8 -460.064891719 1.36D-05 -1.25D-09 5 2 2 0
Virial theorem: -V/T = 1.999366
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 9 -460.064891719 8.21D-07 -2.42D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.064891719250 8.21D-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 -104.83745969 -10.56622245 -8.03604835 -1.15192206 -0.65337702
0.18404181 0.48425730 0.72798097 0.96618557 0.97752698
1.46680688 2.76873294 3.27365632
2 B1 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898
3 B2 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898
4 A2 0.97752698
E(LUMO) : 0.18404181 au (symmetry 1)
- E(HOMO) : -0.47610246 au (symmetry 2)
------------------------------------------
gap : 0.66014427 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.064891719250
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.160129814488
@ Final gradient norm: 0.000000820778
Date and time (Linux) : Thu Jan 16 08:15:56 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 0.0008 -0.0022 0.4272 -0.6478 0.1778 -1.5423
2 H :s -0.0001 -0.0018 0.0018 -0.1984 0.2493 1.8244 1.2223
3 H :pz 0.0000 0.0004 -0.0006 0.0424 -0.0306 0.0090 0.1055
4 Cl :s 1.0000 -0.0000 0.0000 -0.0006 -0.0025 0.0226 -0.0202
5 Cl :s 0.0001 -1.0019 0.0057 -0.0095 -0.0097 0.1311 -0.1246
6 Cl :s 0.0007 -0.0105 -0.0033 0.8911 0.3304 -0.0830 -0.1445
7 Cl :s 0.0003 0.0006 0.0008 -0.0655 0.1834 -1.3269 0.4240
8 Cl :pz -0.0000 0.0064 1.0000 0.0157 -0.0166 -0.0053 0.0473
9 Cl :pz 0.0001 0.0022 0.0001 -0.1306 0.7664 0.3334 0.1299
10 Cl :pz -0.0001 -0.0020 -0.0012 0.0588 -0.1172 0.7494 -0.8031
11 Cl :dxx -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920
12 Cl :dyy -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920
13 Cl :dzz -0.0003 0.0023 0.0002 0.0096 -0.0373 0.0371 -0.2646
Orbital 8 9 10 11 12 13
1 H :s 0.0517 -0.3148 -0.0000 1.7788 3.0330 1.0382
2 H :s -0.1077 1.9536 -0.0000 -0.8673 -0.9525 -1.1246
3 H :pz -0.1638 0.2426 0.0000 -0.3876 1.8380 0.4220
4 Cl :s 0.1092 0.1878 0.0000 0.0657 -0.0324 -0.0291
5 Cl :s 0.6968 1.2308 0.0000 0.4207 -0.2941 0.4430
6 Cl :s 1.6394 2.8510 0.0000 0.7985 -1.0291 3.3152
7 Cl :s -2.3713 -5.0132 0.0000 -1.5600 -0.6384 0.8847
8 Cl :pz 0.1179 -0.1041 -0.0000 -0.0625 0.4000 0.1283
9 Cl :pz 1.2917 -1.0368 -0.0000 -0.2245 2.3207 0.7764
10 Cl :pz -1.4947 1.9097 -0.0000 0.8256 -0.6424 -0.6496
11 Cl :dxx 0.0999 0.2136 -0.5000 0.3482 0.3304 -1.0446
12 Cl :dyy 0.0999 0.2136 0.5000 0.3482 0.3304 -1.0446
13 Cl :dzz 0.2845 0.1083 -0.0000 -0.4497 -0.6977 -1.2821
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 -0.0285 0.0802 -0.3053 1.1196
2 Cl :px 1.0000 0.0015 0.1887 0.0299 -0.0242
3 Cl :px -0.0021 -0.9685 1.7801 0.3151 -0.2463
4 Cl :px 0.0004 -0.0257 -2.0613 -0.2176 -0.1070
5 Cl :dxz -0.0003 0.0186 -0.0821 0.8294 0.7325
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 -0.0285 0.0802 -0.3053 1.1196
2 Cl :py 1.0000 0.0015 0.1887 0.0299 -0.0242
3 Cl :py -0.0021 -0.9685 1.7801 0.3151 -0.2463
4 Cl :py 0.0004 -0.0257 -2.0613 -0.2176 -0.1070
5 Cl :dyz -0.0003 0.0186 -0.0821 0.8294 0.7325
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:15:56 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 : -460.2200708183186180
Iter. 1: Coupled cluster CC2 energy : -460.2200701069276079
Iter. 2: Coupled cluster CC2 energy : -460.2204515907352516
Iter. 3: Coupled cluster CC2 energy : -460.2204598719264368
Iter. 4: Coupled cluster CC2 energy : -460.2204566646728949
Iter. 5: Coupled cluster CC2 energy : -460.2204565657979174
Iter. 6: Coupled cluster CC2 energy : -460.2204566360730951
Iter. 7: Coupled cluster CC2 energy : -460.2204566347371042
CC2 energy converged to within 0.10D-07 is -460.220456634737
Final 2-norm of the CC vector function: 4.09753315D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total MP2 energy: -460.2200708183
Total CC2 energy: -460.2204566347
+--------------------------------------------+
! 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. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5452302217 14.8364690448
2 0.8066769022 21.9507951199
3 0.8574717172 23.3329923462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.675226413063967
@@ 1 2 -459.413779732506043
@@ 1 3 -459.362984917525353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4702 %
Double Excitation Contribution : 2.5298 %
||T1||/||T2|| : 6.2071
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 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046401 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.047803 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.056556 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040299 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.039462 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040299 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.039463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8268 %
Double Excitation Contribution : 2.1732 %
||T1||/||T2|| : 6.7094
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 | | 0.918199 |
| 2 2 | 2 2 | 45 | | -0.236265 |
| 3 3 | 2 2 | 51 | | -0.236261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042908 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.031882 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040936 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6938 %
Double Excitation Contribution : 1.3062 %
||T1||/||T2|| : 8.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.702251 |
| 3 3 | 1 2 | 50 | | 0.702253 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.028157 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.028156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022857
--------------------------
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. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4780029787 13.0071227057
2 0.7005187333 19.0620843969
3 0.7589540501 20.6521902545
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.742453656083171
@@ 1 2 -459.519937901480375
@@ 1 3 -459.461502584654625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4050 %
Double Excitation Contribution (+/-): 0.1609 % / 0.4341 %
||T1||/||T2|| : 12.9254
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 | | 0.951912 |
| 1 1 | 2 5 | 34 | | -0.246364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015850 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020832 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.015464 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018551 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.015610 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.016332 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018551 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.015610 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.016332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4933 %
Double Excitation Contribution (+/-): 0.1225 % / 0.3841 %
||T1||/||T2|| : 14.0132
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 | | 0.247959 |
| 1 1 | 2 5 | 34 | | 0.939126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017497 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014572 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018188 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7686 %
Double Excitation Contribution (+/-): 0.0736 % / 0.1578 %
||T1||/||T2|| : 20.7630
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 | | 0.251903 |
| 1 1 | 3 5 | 35 | | -0.210619 |
| 2 2 | 1 2 | 44 | | 0.658400 |
| 3 3 | 1 2 | 50 | | 0.658396 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.010369 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010370 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (+) 1934 | -0.010545 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010369 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.010369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199768
Printed all double excitations greater than 0.009621
*******************************************************************************
--------------------------
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 0.3620048222 9.8506523030
2 0.6125076906 16.6671821002
3 0.8318469334 22.6357065097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.858451812527392
@@ 2 2 -459.607948944148688
@@ 2 3 -459.388609701296616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7244 %
Double Excitation Contribution : 2.2756 %
||T1||/||T2|| : 6.5532
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 | | 0.977318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.047251 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.038589 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.044711 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.039384 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.041573 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.032091 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.032091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9568 %
Double Excitation Contribution : 2.0432 %
||T1||/||T2|| : 6.9242
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 | | 0.973979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.037226 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.048305 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.031572 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.031572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8963 %
Double Excitation Contribution : 2.1037 %
||T1||/||T2|| : 6.8216
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 | | 0.983299 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.039471 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.031034 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037022 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.032853 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029650 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.031034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029009
*******************************************************************************
--------------------------
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 0.3392011862 9.2301338034
2 0.5745059961 15.6331033912
3 0.8037620728 21.8714785764
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.881255448490037
@@ 2 2 -459.645950638621514
@@ 2 3 -459.416694561935969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3399 %
Double Excitation Contribution (+/-): 0.1767 % / 0.4834 %
||T1||/||T2|| : 12.2672
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022227 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.018353 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.024403 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018255 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.018713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.1421 % / 0.4184 %
||T1||/||T2|| : 13.3192
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 | | 0.970695 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.017140 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.015351 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.015351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1341 % / 0.4134 %
||T1||/||T2|| : 13.4775
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 | | 0.978401 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019249 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.014928 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.014928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014799
*******************************************************************************
--------------------------
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 0.3620048222 9.8506523030
2 0.6125076906 16.6671821002
3 0.8318469334 22.6357065097
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.858451812527392
@@ 3 2 -459.607948944148688
@@ 3 3 -459.388609701296616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7244 %
Double Excitation Contribution : 2.2756 %
||T1||/||T2|| : 6.5532
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 | | 0.977318 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.032091 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.041573 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.047251 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.038589 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.039384 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.044711 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.032091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9568 %
Double Excitation Contribution : 2.0432 %
||T1||/||T2|| : 6.9242
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 | | 0.973979 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.031572 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.037226 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.048305 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.031572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8963 %
Double Excitation Contribution : 2.1037 %
||T1||/||T2|| : 6.8216
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 | | 0.983299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.031034 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037022 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.032853 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.039471 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029650 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.031034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029009
*******************************************************************************
--------------------------
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 0.3392011862 9.2301338034
2 0.5745059961 15.6331033912
3 0.8037620728 21.8714785764
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.881255448490037
@@ 3 2 -459.645950638621514
@@ 3 3 -459.416694561935969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3399 %
Double Excitation Contribution (+/-): 0.1767 % / 0.4834 %
||T1||/||T2|| : 12.2672
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022227 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.018353 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.018713 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.024403 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.1421 % / 0.4184 %
||T1||/||T2|| : 13.3192
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 | | 0.970695 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.015351 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.017140 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.015351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1341 % / 0.4134 %
||T1||/||T2|| : 13.4775
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 | | 0.978401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.014928 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.019249 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.014928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014799
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.866
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567509611 23.3133795747
2 0.8574719068 23.3329975063
3 0.9180938430 24.9826043026
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.363705673638151
@@ 4 2 -459.362984727896276
@@ 4 3 -459.302362791740109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5374 %
Double Excitation Contribution : 1.4626 %
||T1||/||T2|| : 8.2079
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 | | -0.701348 |
| 3 2 | 1 2 | 9 | | 0.701348 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.028125 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.028125 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.028125 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.028125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution : 1.4648 %
||T1||/||T2|| : 8.2019
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 | | 0.701688 |
| 3 2 | 1 2 | 9 | | 0.701688 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.028134 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.028134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6002 %
Double Excitation Contribution : 1.3998 %
||T1||/||T2|| : 8.3928
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 | | -0.701471 |
| 3 2 | 2 2 | 10 | | 0.701471 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.029818 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.029818 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.029818 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.029818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023662
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8187329141 22.2788558914
2 0.8595866399 23.3905423202
3 0.8798234840 23.9412148600
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.401723720619202
@@ 4 2 -459.360869994830523
@@ 4 3 -459.340633150739961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6212 %
Double Excitation Contribution (+/-): 0.0928 % / 0.2859 %
||T1||/||T2|| : 16.2179
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 | | 0.704396 |
| 3 2 | 1 2 | 9 | | 0.704396 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013213 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199621
Printed all double excitations greater than 0.012309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5659 %
Double Excitation Contribution (+/-): 0.0889 % / 0.3452 %
||T1||/||T2|| : 15.1449
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 | | 0.705148 |
| 3 2 | 1 2 | 9 | | -0.705148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009929 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009974 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004464 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005547 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004464 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.003081 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.004745 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002738 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005547 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009974 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.004745 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002738 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006119 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008562 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.003520 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008335 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.004036 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005813 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008335 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.004507 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003200 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.004507 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006164 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005604 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005636 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.003237 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003237 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005813 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008335 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.004507 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003237 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006119 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006164 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008562 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005604 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.003520 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005636 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008335 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.004507 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.003237 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.004036 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003200 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004499 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005063 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005465 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005885 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010740 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.005934 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008295 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.003010 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003012 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004499 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004499 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010023 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008295 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004014 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.008048 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004307 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003749 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003010 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004733 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004014 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.003934 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003618 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005063 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005063 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.005300 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003012 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | 0.007433 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.008048 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003618 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005465 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005465 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004499 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005063 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005465 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.010740 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005885 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.002897 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004307 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003550 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.003203 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.002661 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008342 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004447 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003385 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.003942 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.005813 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008342 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010697 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003179 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004279 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004736 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004447 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003415 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005976 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.003086 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.003175 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.003167 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.005110 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006225 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003368 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008342 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004447 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.002877 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004910 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.003294 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.002877 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004910 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003385 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.003942 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.005813 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008342 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003415 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004279 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004736 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004447 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010697 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.003294 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006225 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003368 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005976 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.003086 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.003175 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.003167 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.005110 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6856 %
Double Excitation Contribution (+/-): 0.0711 % / 0.2433 %
||T1||/||T2|| : 17.8072
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 | | 0.701899 |
| 3 2 | 2 2 | 10 | | 0.701899 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014127 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199685
Printed all double excitations greater than 0.011214
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 : -460.2204566347371042
Iter. 1: Coupled cluster CCSD energy : -460.2322200111327106
Iter. 2: Coupled cluster CCSD energy : -460.2348094751354211
Iter. 3: Coupled cluster CCSD energy : -460.2349111442518392
Iter. 4: Coupled cluster CCSD energy : -460.2349152791505844
Iter. 5: Coupled cluster CCSD energy : -460.2349116411385808
Iter. 6: Coupled cluster CCSD energy : -460.2349123543364726
Iter. 7: Coupled cluster CCSD energy : -460.2349123742082497
Iter. 8: Coupled cluster CCSD energy : -460.2349123492354011
Iter. 9: Coupled cluster CCSD energy : -460.2349123538249387
CCSD energy converged to within 0.10D-07 is -460.234912353825
Final 2-norm of the CC vector function: 1.96117762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2204566347
Total CCSD energy: -460.2349123538
+--------------------------------------------+
! 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 0.5399132878 14.6917879139
2 0.7981620617 21.7190945215
3 0.8508521138 23.1528637739
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.694999066042783
@@ 1 2 -459.436750292170984
@@ 1 3 -459.384060240047347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution : 3.9280 %
||T1||/||T2|| : 4.9455
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 | | 0.971519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.054856 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.059806 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.071264 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044985 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.040205 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044985 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.040205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6635 %
Double Excitation Contribution : 4.3365 %
||T1||/||T2|| : 4.6968
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 | | 0.899692 |
| 2 2 | 2 2 | 45 | | -0.233997 |
| 3 3 | 2 2 | 51 | | -0.233997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053650 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.047170 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046501 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7521 %
Double Excitation Contribution : 3.2479 %
||T1||/||T2|| : 5.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695280 |
| 3 3 | 1 2 | 50 | | 0.695280 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.051959 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.051959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036044
--------------------------
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 0.4744915133 12.9115708716
2 0.6961378356 18.9428741070
3 0.7566159829 20.5885682114
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.760420840567349
@@ 1 2 -459.538774518246214
@@ 1 3 -459.478296370875796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1416 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6939 %
||T1||/||T2|| : 10.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.951038 |
| 1 1 | 2 5 | 34 | | -0.246372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025629 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.018941 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021516 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2086 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6628 %
||T1||/||T2|| : 11.1967
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 | | 0.248429 |
| 1 1 | 2 5 | 34 | | 0.939136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018983 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023092 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018596 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022492 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5674 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3301 %
||T1||/||T2|| : 15.1704
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 | | 0.287821 |
| 1 1 | 3 5 | 35 | | -0.204166 |
| 2 2 | 1 2 | 44 | | 0.651280 |
| 3 3 | 1 2 | 50 | | 0.651280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.014441 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.013555 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.013555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013155
*******************************************************************************
--------------------------
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 0.3588091697 9.7636941735
2 0.6074682560 16.5300521095
3 0.8220428243 22.3689231283
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.876103184172621
@@ 2 2 -459.627444097820103
@@ 2 3 -459.412869529554087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6523 %
Double Excitation Contribution : 3.3477 %
||T1||/||T2|| : 5.3732
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 | | 0.971405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059991 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.041907 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.052143 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.040460 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.058823 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.038370 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.038370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7152 %
Double Excitation Contribution : 3.2848 %
||T1||/||T2|| : 5.4261
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 | | 0.967406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048111 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067129 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.037678 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.037678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6753 %
Double Excitation Contribution : 4.3247 %
||T1||/||T2|| : 4.7035
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 | | 0.971658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059532 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.044398 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.052117 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052575 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.041592
*******************************************************************************
--------------------------
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 0.3369938757 9.1700698272
2 0.5711158260 15.5408521693
3 0.7958214920 21.6554043822
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.897918478156726
@@ 2 2 -459.663796527838542
@@ 2 3 -459.439090861795250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1680 % / 0.7061 %
||T1||/||T2|| : 10.6497
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 | | 0.970751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028046 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020413 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028692 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.019735 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.018936 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | 0.018936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6620 %
||T1||/||T2|| : 11.1707
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 | | 0.969751 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.018738 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.019686 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019634 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9187 %
Double Excitation Contribution (+/-): 0.1426 % / 0.9386 %
||T1||/||T2|| : 9.5648
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 | | 0.977162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.035255 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024627 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
*******************************************************************************
--------------------------
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 0.3588091697 9.7636941735
2 0.6074682560 16.5300521095
3 0.8220428243 22.3689231283
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.876103184172621
@@ 3 2 -459.627444097820103
@@ 3 3 -459.412869529554087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6523 %
Double Excitation Contribution : 3.3477 %
||T1||/||T2|| : 5.3732
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 | | 0.971405 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.038370 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.058823 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059991 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.041907 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.040460 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.052143 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.038370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7152 %
Double Excitation Contribution : 3.2848 %
||T1||/||T2|| : 5.4261
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 | | 0.967406 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.037678 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048111 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067129 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.037678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6753 %
Double Excitation Contribution : 4.3247 %
||T1||/||T2|| : 4.7035
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 | | 0.971658 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059532 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.044398 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052575 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047389 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.052117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.041592
*******************************************************************************
--------------------------
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 0.3369938757 9.1700698272
2 0.5711158260 15.5408521693
3 0.7958214920 21.6554043822
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.897918478156726
@@ 3 2 -459.663796527838542
@@ 3 3 -459.439090861795307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1680 % / 0.7061 %
||T1||/||T2|| : 10.6497
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 | | 0.970751 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | 0.018936 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028046 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020413 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.019735 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028692 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | 0.018936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6620 %
||T1||/||T2|| : 11.1707
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 | | 0.969751 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019634 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.018738 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.019686 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9187 %
Double Excitation Contribution (+/-): 0.1426 % / 0.9386 %
||T1||/||T2|| : 9.5648
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 | | 0.977162 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.035255 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024627 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
*******************************************************************************
--------------------------
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 0.8493740926 23.1126447712
2 0.8508518404 23.1528563342
3 0.9121512033 24.8208968499
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.385538261245813
@@ 4 2 -459.384060513450947
@@ 4 3 -459.322761150551173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9900 %
Double Excitation Contribution : 3.0100 %
||T1||/||T2|| : 5.6765
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 | | -0.695796 |
| 3 2 | 1 2 | 9 | | 0.695796 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.035127 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.035127 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.035127 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.035127 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034947 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.034947 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034947 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.034947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2056 %
Double Excitation Contribution : 3.7944 %
||T1||/||T2|| : 5.0354
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 | | 0.693314 |
| 3 2 | 1 2 | 9 | | 0.693314 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.070970 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051810 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2846 %
Double Excitation Contribution : 2.7154 %
||T1||/||T2|| : 5.9856
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 | | -0.696732 |
| 3 2 | 2 2 | 10 | | 0.696732 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.037552 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.037552 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.037552 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032957
*******************************************************************************
--------------------------
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 0.8142280831 22.1562732045
2 0.8491039416 23.1052935900
3 0.8756921946 23.8287967572
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.420684270699837
@@ 4 2 -459.385808412189590
@@ 4 3 -459.359220159213805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3376 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5625 %
||T1||/||T2|| : 12.2460
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 | | 0.703427 |
| 3 2 | 1 2 | 9 | | 0.703427 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.016901 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.016901 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017626 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2012 %
Double Excitation Contribution (+/-): 0.1187 % / 1.6801 %
||T1||/||T2|| : 7.3887
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 | | 0.700146 |
| 3 2 | 1 2 | 9 | | -0.700146 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.073766 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.043204 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.043204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4188 %
Double Excitation Contribution (+/-): 0.0735 % / 0.5077 %
||T1||/||T2|| : 13.0791
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 | | 0.701276 |
| 3 2 | 2 2 | 10 | | 0.701276 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.019594 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.019594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015247
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 : -460.2349123538249387
Iter. 1: Coupled cluster CC3 energy : -460.2371616323953845
Iter. 2: Coupled cluster CC3 energy : -460.2373076212613228
Iter. 3: Coupled cluster CC3 energy : -460.2373402480575919
Iter. 4: Coupled cluster CC3 energy : -460.2373401598729288
Iter. 5: Coupled cluster CC3 energy : -460.2373395003702399
Iter. 6: Coupled cluster CC3 energy : -460.2373393841939446
Iter. 7: Coupled cluster CC3 energy : -460.2373393335651599
Iter. 8: Coupled cluster CC3 energy : -460.2373393362287857
CC3 energy converged to within 0.10D-07 is -460.237339336229
Final 2-norm of the CC vector function: 1.57828459D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2349123538
Total CC3 energy: -460.2373393362
+--------------------------------------------+
! 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= 0.850852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5382156952 14.6455940694
2 0.7958260587 21.6555286468
3 0.8388012793 22.8249438867
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.699123641046583
@@ 1 2 -459.441513277556339
@@ 1 3 -459.398538056932296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5270 %
Double Excitation Contribution : 4.4730 %
||T1||/||T2|| : 4.6213
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 | | 0.968626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058157 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068862 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075418 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047276 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043932 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047276 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6562 %
Double Excitation Contribution : 5.3438 %
||T1||/||T2|| : 4.2087
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 | | 0.890447 |
| 2 2 | 2 2 | 45 | | -0.232104 |
| 3 3 | 2 2 | 51 | | -0.232104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055444 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047738 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049425 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047713 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194583
Printed all double excitations greater than 0.046233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9807 %
Double Excitation Contribution : 41.0193 %
||T1||/||T2|| : 1.1991
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 | | -0.670931 |
| 1 1 | 2 5 | 34 | | -0.218800 |
| 2 2 | 1 2 | 44 | | 0.191541 |
| 3 3 | 1 2 | 50 | | 0.191541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.150404 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.264595 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.248173 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.264595 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.248173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.153598
Printed all double excitations greater than 0.128093
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= 0.838801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538222 14.645763
2 0.795838 21.655858
3 0.838948 22.828933
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= 0.838948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538222 14.645762
2 0.795838 21.655854
3 0.838947 22.828902
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.398392598969451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5282 %
Double Excitation Contribution : 4.4718 %
||T1||/||T2|| : 4.6219
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 | | 0.968632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058156 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068842 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075414 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047274 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043930 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047274 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6622 %
Double Excitation Contribution : 5.3378 %
||T1||/||T2|| : 4.2112
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 | | 0.890521 |
| 2 2 | 2 2 | 45 | | -0.232108 |
| 3 3 | 2 2 | 51 | | -0.232108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055449 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047674 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049424 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047720 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0749 %
Double Excitation Contribution : 40.9251 %
||T1||/||T2|| : 1.2015
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 | | -0.671572 |
| 1 1 | 2 5 | 34 | | -0.218375 |
| 2 2 | 1 2 | 44 | | 0.191850 |
| 3 3 | 1 2 | 50 | | 0.191850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.150356 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.263976 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.247916 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.263976 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.247916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.153720
Printed all double excitations greater than 0.127945
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= 0.795838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538261 14.646821
2 0.795891 21.657283
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.441448795556084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5390 %
Double Excitation Contribution : 4.4610 %
||T1||/||T2|| : 4.6278
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 | | 0.968690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058090 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068656 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075345 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047232 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043849 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047232 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6895 %
Double Excitation Contribution : 5.3105 %
||T1||/||T2|| : 4.2226
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 | | 0.890774 |
| 2 2 | 2 2 | 45 | | -0.232142 |
| 3 3 | 2 2 | 51 | | -0.232142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055421 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047428 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049402 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047710 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194617
Printed all double excitations greater than 0.046089
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538457 14.652168
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538457 14.652166
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 -459.698882110196450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5885 %
Double Excitation Contribution : 4.4115 %
||T1||/||T2|| : 4.6549
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 | | 0.968956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057815 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.067741 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075046 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047052 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043522 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047052 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
--------------------------
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= 0.756616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4737183518 12.8905320769
2 0.6950344565 18.9128496359
3 0.7549543640 20.5433532601
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.763620984473732
@@ 1 2 -459.542304879695507
@@ 1 3 -459.482384972218824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1787 % / 0.7677 %
||T1||/||T2|| : 10.2309
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 | | 0.950750 |
| 1 1 | 2 5 | 34 | | -0.245649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020267 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027220 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019957 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022438 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1344 %
Double Excitation Contribution (+/-): 0.1402 % / 0.7254 %
||T1||/||T2|| : 10.7014
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 | | 0.246702 |
| 1 1 | 2 5 | 34 | | 0.938755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020574 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024058 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019390 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023245 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5235 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3676 %
||T1||/||T2|| : 14.4522
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 | | 0.286687 |
| 1 1 | 3 5 | 35 | | -0.202728 |
| 2 2 | 1 2 | 44 | | 0.651579 |
| 3 3 | 1 2 | 50 | | 0.651579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016369 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.014551 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.014551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013806
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= 0.754954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473718 12.890526
2 0.695035 18.912855
3 0.754955 20.543374
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.482384222907854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1787 % / 0.7677 %
||T1||/||T2|| : 10.2309
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 | | 0.950750 |
| 1 1 | 2 5 | 34 | | -0.245648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020267 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027220 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019957 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022438 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1344 %
Double Excitation Contribution (+/-): 0.1402 % / 0.7254 %
||T1||/||T2|| : 10.7014
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 | | 0.246701 |
| 1 1 | 2 5 | 34 | | 0.938756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020574 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024058 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019390 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023245 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5235 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3676 %
||T1||/||T2|| : 14.4522
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 | | 0.286687 |
| 1 1 | 3 5 | 35 | | -0.202728 |
| 2 2 | 1 2 | 44 | | 0.651580 |
| 3 3 | 1 2 | 50 | | 0.651579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016368 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.014551 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.014551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013806
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= 0.695035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473746 12.891283
2 0.695070 18.913816
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.542269380064909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0553 %
Double Excitation Contribution (+/-): 0.1783 % / 0.7664 %
||T1||/||T2|| : 10.2397
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 | | 0.950760 |
| 1 1 | 2 5 | 34 | | -0.245654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020231 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027192 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019940 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022420 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1357 %
Double Excitation Contribution (+/-): 0.1400 % / 0.7243 %
||T1||/||T2|| : 10.7098
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 | | 0.246728 |
| 1 1 | 2 5 | 34 | | 0.938760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020547 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024044 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019375 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023232 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018594
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473852 12.894158
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473852 12.894158
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 -459.763487741482493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0617 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7610 %
||T1||/||T2|| : 10.2747
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 | | 0.950793 |
| 1 1 | 2 5 | 34 | | -0.245654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020082 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027075 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019873 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022360 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019374
*******************************************************************************
--------------------------
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= 0.822043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3571639122 9.7189244403
2 0.6054843777 16.4760680349
3 0.8199211087 22.3111883108
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.880175424048048
@@ 2 2 -459.631854958520762
@@ 2 3 -459.417418227525502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution : 3.7873 %
||T1||/||T2|| : 5.0402
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 | | 0.968741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070152 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044958 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054976 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043560 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.063018 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039307 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3661 %
Double Excitation Contribution : 3.6339 %
||T1||/||T2|| : 5.1497
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 | | 0.965544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050476 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070526 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038386 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.967110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.086101 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.055478 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054685 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053850 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
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= 0.819921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357165 9.718951
2 0.605486 16.476105
3 0.819923 22.311239
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.417416370146270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution : 3.7873 %
||T1||/||T2|| : 5.0402
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 | | 0.968742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070152 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044958 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054976 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043560 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.063018 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039307 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3661 %
Double Excitation Contribution : 3.6339 %
||T1||/||T2|| : 5.1497
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 | | 0.965545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050476 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070526 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038386 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.967110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.086101 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.055478 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054685 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053850 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
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= 0.605486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357310 9.722894
2 0.605655 16.480722
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= 0.605655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357310 9.722892
2 0.605655 16.480719
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 -459.631684043294456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2471 %
Double Excitation Contribution : 3.7529 %
||T1||/||T2|| : 5.0642
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 | | 0.968950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.069261 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044766 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054747 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043306 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.062718 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039240 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3924 %
Double Excitation Contribution : 3.6076 %
||T1||/||T2|| : 5.1691
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050301 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070325 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038341 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037987
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357463 9.727073
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357463 9.727071
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 -459.879876028678552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2802 %
Double Excitation Contribution : 3.7198 %
||T1||/||T2|| : 5.0876
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 | | 0.969150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.068418 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044575 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054527 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043066 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.062424 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039172 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038574
*******************************************************************************
--------------------------
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= 0.795821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3357324304 9.1357441544
2 0.5695791013 15.4990357642
3 0.7936676281 21.5967947638
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.901606905863787
@@ 2 2 -459.667760234900072
@@ 2 3 -459.443671708109093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1871 % / 0.7947 %
||T1||/||T2|| : 10.0424
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 | | 0.969693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032777 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021937 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030433 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.1538 % / 0.7436 %
||T1||/||T2|| : 10.5090
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 | | 0.969211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022826 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020050 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021820 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019994 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.1488 % / 1.2586 %
||T1||/||T2|| : 8.3697
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 | | 0.975242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.055701 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032756 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
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= 0.793668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335732 9.135735
2 0.569579 15.499040
3 0.793668 21.596813
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.443671027323433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1871 % / 0.7947 %
||T1||/||T2|| : 10.0424
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 | | 0.969694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032777 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021937 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030433 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.1538 % / 0.7436 %
||T1||/||T2|| : 10.5090
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 | | 0.969212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022825 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020050 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021820 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019994 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.1488 % / 1.2586 %
||T1||/||T2|| : 8.3697
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 | | 0.975242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.055701 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032756 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
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= 0.569579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335862 9.139256
2 0.569728 15.503081
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= 0.569728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335862 9.139257
2 0.569728 15.503081
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.667611574937951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0269 %
Double Excitation Contribution (+/-): 0.1856 % / 0.7875 %
||T1||/||T2|| : 10.0877
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 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032343 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021840 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030290 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1112 %
Double Excitation Contribution (+/-): 0.1520 % / 0.7368 %
||T1||/||T2|| : 10.5598
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 | | 0.969276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022313 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.019957 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021669 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019972 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018855
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335984 9.142600
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335984 9.142600
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 -459.901354946089043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0345 %
Double Excitation Contribution (+/-): 0.1843 % / 0.7813 %
||T1||/||T2|| : 10.1276
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 | | 0.969865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.031977 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021749 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030166 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019652
*******************************************************************************
--------------------------
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= 0.822043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3571639122 9.7189244403
2 0.6054843777 16.4760680349
3 0.8199211087 22.3111883108
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.880175424048048
@@ 3 2 -459.631854958520762
@@ 3 3 -459.417418227525502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution : 3.7873 %
||T1||/||T2|| : 5.0402
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 | | 0.968741 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039307 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.063018 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070152 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044958 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043560 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054976 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3661 %
Double Excitation Contribution : 3.6339 %
||T1||/||T2|| : 5.1497
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 | | 0.965544 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038386 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050476 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070526 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.967110 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.086101 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.055478 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053850 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048056 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
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= 0.819921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357165 9.718951
2 0.605486 16.476105
3 0.819923 22.311239
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.417416370146270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution : 3.7873 %
||T1||/||T2|| : 5.0402
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 | | 0.968742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039307 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.063018 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070152 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044958 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043560 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054976 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3661 %
Double Excitation Contribution : 3.6339 %
||T1||/||T2|| : 5.1497
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 | | 0.965545 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038386 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050476 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070526 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.967110 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.086101 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.055478 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053850 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048056 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
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= 0.605486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357310 9.722894
2 0.605655 16.480722
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= 0.605655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357310 9.722892
2 0.605655 16.480719
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 -459.631684043294456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2471 %
Double Excitation Contribution : 3.7529 %
||T1||/||T2|| : 5.0642
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 | | 0.968950 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039240 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.062718 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.069261 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044766 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043306 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054747 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3924 %
Double Excitation Contribution : 3.6076 %
||T1||/||T2|| : 5.1691
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038341 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050301 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070325 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037987
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357463 9.727073
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357463 9.727071
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 -459.879876028678552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2802 %
Double Excitation Contribution : 3.7198 %
||T1||/||T2|| : 5.0876
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 | | 0.969150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039172 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.062424 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.068418 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044575 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043066 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054527 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038574
*******************************************************************************
--------------------------
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= 0.795821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3357324304 9.1357441544
2 0.5695791013 15.4990357642
3 0.7936676281 21.5967947638
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.901606905863787
@@ 3 2 -459.667760234900072
@@ 3 3 -459.443671708109093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1871 % / 0.7947 %
||T1||/||T2|| : 10.0424
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 | | 0.969693 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032777 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021937 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021224 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.1538 % / 0.7436 %
||T1||/||T2|| : 10.5090
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 | | 0.969211 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019994 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022826 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020050 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021820 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.1488 % / 1.2586 %
||T1||/||T2|| : 8.3697
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 | | 0.975242 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.055701 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032756 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
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= 0.793668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335732 9.135735
2 0.569579 15.499040
3 0.793668 21.596813
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.443671027323433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1871 % / 0.7947 %
||T1||/||T2|| : 10.0424
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 | | 0.969694 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032777 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021937 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021224 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.1538 % / 0.7436 %
||T1||/||T2|| : 10.5090
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 | | 0.969212 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019994 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022825 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020050 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021820 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5926 %
Double Excitation Contribution (+/-): 0.1488 % / 1.2586 %
||T1||/||T2|| : 8.3697
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 | | 0.975242 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.055701 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032756 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023727
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= 0.569579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335862 9.139256
2 0.569728 15.503081
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= 0.569728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335862 9.139257
2 0.569728 15.503081
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.667611574937951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0269 %
Double Excitation Contribution (+/-): 0.1856 % / 0.7875 %
||T1||/||T2|| : 10.0877
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 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032343 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021840 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021102 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1112 %
Double Excitation Contribution (+/-): 0.1520 % / 0.7368 %
||T1||/||T2|| : 10.5598
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 | | 0.969276 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019972 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022313 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.019957 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021669 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018855
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335984 9.142600
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335984 9.142600
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 -459.901354946089043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0345 %
Double Excitation Contribution (+/-): 0.1843 % / 0.7813 %
||T1||/||T2|| : 10.1276
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 | | 0.969865 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.031977 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021749 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020997 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019652
*******************************************************************************
--------------------------
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= 0.912151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8440983763 22.9690852298
2 0.8471318995 23.0516315952
3 0.8680596586 23.6211048875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.393240959879563
@@ 4 2 -459.390207436678793
@@ 4 3 -459.369279677622501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9875 %
Double Excitation Contribution : 25.0125 %
||T1||/||T2|| : 1.7315
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 | | 0.610879 |
| 3 2 | 1 2 | 9 | | 0.610879 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.394684 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.167777 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.167777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.173191
Printed all double excitations greater than 0.100025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution : 3.2062 %
||T1||/||T2|| : 5.4945
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 | | -0.695024 |
| 3 2 | 1 2 | 9 | | 0.695024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036337 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036337 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036337 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4037 %
Double Excitation Contribution : 74.5963 %
||T1||/||T2|| : 0.5836
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 | | 0.347286 |
| 3 2 | 1 2 | 9 | | 0.347286 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.755744 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.247832 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.247832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.100804
Printed all double excitations greater than 0.172738
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= 0.868060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844476 22.979371
2 0.847169 23.052629
3 0.869386 23.657199
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= 0.869386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844466 22.979081
2 0.847168 23.052601
3 0.869346 23.656117
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.367992990721575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0848 %
Double Excitation Contribution : 22.9152 %
||T1||/||T2|| : 1.8341
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 | | 0.619490 |
| 3 2 | 1 2 | 9 | | 0.619490 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.373931 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.161314 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.161314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.175596
Printed all double excitations greater than 0.095740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7971 %
Double Excitation Contribution : 3.2029 %
||T1||/||T2|| : 5.4974
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 | | -0.695036 |
| 3 2 | 1 2 | 9 | | 0.695036 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036311 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036311 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036311 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3946 %
Double Excitation Contribution : 76.6054 %
||T1||/||T2|| : 0.5526
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 | | 0.331666 |
| 3 2 | 1 2 | 9 | | 0.331666 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.764763 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.253206 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.253206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.096736
Printed all double excitations greater than 0.175049
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= 0.847168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844639 22.983797
2 0.847187 23.053139
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.390152028024488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0529 %
Double Excitation Contribution : 21.9471 %
||T1||/||T2|| : 1.8858
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 | | 0.623411 |
| 3 2 | 1 2 | 9 | | 0.623411 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.364036 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.158158 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.158158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.176695
Printed all double excitations greater than 0.093696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7987 %
Double Excitation Contribution : 3.2013 %
||T1||/||T2|| : 5.4988
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 | | -0.695042 |
| 3 2 | 1 2 | 9 | | 0.695042 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036311 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036311 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036311 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035784
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844657 22.984293
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.392682074129652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0529 %
Double Excitation Contribution : 21.9471 %
||T1||/||T2|| : 1.8858
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 | | 0.623411 |
| 3 2 | 1 2 | 9 | | 0.623411 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.364036 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.158158 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.158158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.176695
Printed all double excitations greater than 0.093696
*******************************************************************************
--------------------------
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= 0.875692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8054188446 21.9165616316
2 0.8119234035 22.0935596828
3 0.8510202254 23.1574383251
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.431920491582559
@@ 4 2 -459.425415932686519
@@ 4 3 -459.386319110780676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2682 %
Double Excitation Contribution (+/-): 0.7609 % / 83.9708 %
||T1||/||T2|| : 0.4245
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 | | -0.264782 |
| 2 3 | 2 2 | 16 | | 0.078311 |
| 3 2 | 1 2 | 9 | | 0.264782 |
| 3 2 | 2 2 | 10 | | -0.078311 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.791798 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.282423 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.282423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.078149
Printed all double excitations greater than 0.184100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2838 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6135 %
||T1||/||T2|| : 11.7736
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 | | 0.703176 |
| 3 2 | 1 2 | 9 | | 0.703176 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017178 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017178 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019138 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0501 %
Double Excitation Contribution (+/-): 0.2953 % / 1.6546 %
||T1||/||T2|| : 7.0912
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 | | 0.700083 |
| 3 2 | 1 2 | 9 | | -0.700083 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.092091 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.042175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027928
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= 0.851020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.806329 21.941325
2 0.811938 22.093968
3 0.851091 23.159352
Converged root to diff. -0.000070 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.386248776290472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8820 %
Double Excitation Contribution (+/-): 0.7556 % / 83.3624 %
||T1||/||T2|| : 0.4345
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 | | -0.270441 |
| 3 2 | 1 2 | 9 | | 0.270441 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.788276 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.282140 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.282140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.079704
Printed all double excitations greater than 0.183432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2838 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6135 %
||T1||/||T2|| : 11.7736
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 | | 0.703176 |
| 3 2 | 1 2 | 9 | | 0.703176 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017178 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017178 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019138 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution (+/-): 0.2961 % / 1.6929 %
||T1||/||T2|| : 7.0198
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 | | 0.699945 |
| 3 2 | 1 2 | 9 | | -0.699945 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.093828 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.042268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
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= 0.811938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807727 21.979371
2 0.811978 22.095053
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.425361065721461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8969 %
Double Excitation Contribution (+/-): 0.7456 % / 82.3575 %
||T1||/||T2|| : 0.4509
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 | | -0.279475 |
| 3 2 | 1 2 | 9 | | 0.279475 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.782544 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.281521 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.281521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.082212
Printed all double excitations greater than 0.182322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2847 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6127 %
||T1||/||T2|| : 11.7814
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 | | 0.703180 |
| 3 2 | 1 2 | 9 | | 0.703180 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017172 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017172 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019113 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016915
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807873 21.983354
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807869 21.983236
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.429470270837896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9976 %
Double Excitation Contribution (+/-): 0.7453 % / 82.2571 %
||T1||/||T2|| : 0.4525
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 | | -0.280361 |
| 3 2 | 1 2 | 9 | | 0.280361 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.781948 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.281495 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.281495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.082456
Printed all double excitations greater than 0.182211
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0648917192
Total MP2 energy: -460.2200708183
Total CC2 energy: -460.2204566347
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5452302 | 14.83647 | 119664.201 | 97.47 |
| ^1A1 | 2 | 0.8066769 | 21.95080 | 177045.114 | 97.83 |
| ^1A1 | 3 | 0.8574717 | 23.33299 | 188193.287 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4780030 | 13.00712 | 104909.527 | 99.40 |
| ^3A1 | 2 | 0.7005187 | 19.06208 | 153746.089 | 99.49 |
| ^3A1 | 3 | 0.7589541 | 20.65219 | 166571.159 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3620048 | 9.85065 | 79450.874 | 97.72 |
| ^1B1 | 2 | 0.6125077 | 16.66718 | 134429.898 | 97.96 |
| ^1B1 | 3 | 0.8318469 | 22.63571 | 182569.297 | 97.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3392012 | 9.23013 | 74446.055 | 99.34 |
| ^3B1 | 2 | 0.5745060 | 15.63310 | 126089.491 | 99.44 |
| ^3B1 | 3 | 0.8037621 | 21.87148 | 176405.383 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3620048 | 9.85065 | 79450.874 | 97.72 |
| ^1B2 | 2 | 0.6125077 | 16.66718 | 134429.898 | 97.96 |
| ^1B2 | 3 | 0.8318469 | 22.63571 | 182569.297 | 97.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3392012 | 9.23013 | 74446.055 | 99.34 |
| ^3B2 | 2 | 0.5745060 | 15.63310 | 126089.491 | 99.44 |
| ^3B2 | 3 | 0.8037621 | 21.87148 | 176405.383 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8567510 | 23.31338 | 188035.100 | 98.54 |
| ^1A2 | 2 | 0.8574719 | 23.33300 | 188193.329 | 98.54 |
| ^1A2 | 3 | 0.9180938 | 24.98260 | 201498.306 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8187329 | 22.27886 | 179691.103 | 99.62 |
| ^3A2 | 2 | 0.8595866 | 23.39054 | 188657.459 | 99.57 |
| ^3A2 | 3 | 0.8798235 | 23.94121 | 193098.933 | 99.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6752264131
2 ^1A1 -459.4137797325
3 ^1A1 -459.3629849175
1 ^3A1 -459.7424536561
2 ^3A1 -459.5199379015
3 ^3A1 -459.4615025847
1 ^1B1 -459.8584518125
2 ^1B1 -459.6079489441
3 ^1B1 -459.3886097013
1 ^3B1 -459.8812554485
2 ^3B1 -459.6459506386
3 ^3B1 -459.4166945619
1 ^1B2 -459.8584518125
2 ^1B2 -459.6079489441
3 ^1B2 -459.3886097013
1 ^3B2 -459.8812554485
2 ^3B2 -459.6459506386
3 ^3B2 -459.4166945619
1 ^1A2 -459.3637056736
2 ^1A2 -459.3629847279
3 ^1A2 -459.3023627917
1 ^3A2 -459.4017237206
2 ^3A2 -459.3608699948
3 ^3A2 -459.3406331507
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2204566347
Total CCSD energy: -460.2349123538
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5399133 | 14.69179 | 118497.269 | 96.07 |
| ^1A1 | 2 | 0.7981621 | 21.71909 | 175176.323 | 95.66 |
| ^1A1 | 3 | 0.8508521 | 23.15286 | 186740.452 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4744915 | 12.91157 | 104138.849 | 99.14 |
| ^3A1 | 2 | 0.6961378 | 18.94287 | 152784.593 | 99.21 |
| ^3A1 | 3 | 0.7566160 | 20.58857 | 166058.012 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3588092 | 9.76369 | 78749.510 | 96.65 |
| ^1B1 | 2 | 0.6074683 | 16.53005 | 133323.870 | 96.72 |
| ^1B1 | 3 | 0.8220428 | 22.36892 | 180417.544 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3369939 | 9.17007 | 73961.606 | 99.13 |
| ^3B1 | 2 | 0.5711158 | 15.54085 | 125345.434 | 99.20 |
| ^3B1 | 3 | 0.7958215 | 21.65540 | 174662.627 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3588092 | 9.76369 | 78749.510 | 96.65 |
| ^1B2 | 2 | 0.6074683 | 16.53005 | 133323.870 | 96.72 |
| ^1B2 | 3 | 0.8220428 | 22.36892 | 180417.544 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3369939 | 9.17007 | 73961.606 | 99.13 |
| ^3B2 | 2 | 0.5711158 | 15.54085 | 125345.434 | 99.20 |
| ^3B2 | 3 | 0.7958215 | 21.65540 | 174662.627 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8493741 | 23.11264 | 186416.064 | 96.99 |
| ^1A2 | 2 | 0.8508518 | 23.15286 | 186740.392 | 96.21 |
| ^1A2 | 3 | 0.9121512 | 24.82090 | 200194.047 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8142281 | 22.15627 | 178702.407 | 99.34 |
| ^3A2 | 2 | 0.8491039 | 23.10529 | 186356.773 | 98.20 |
| ^3A2 | 3 | 0.8756922 | 23.82880 | 192192.220 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6949990660
2 ^1A1 -459.4367502922
3 ^1A1 -459.3840602400
1 ^3A1 -459.7604208406
2 ^3A1 -459.5387745182
3 ^3A1 -459.4782963709
1 ^1B1 -459.8761031842
2 ^1B1 -459.6274440978
3 ^1B1 -459.4128695296
1 ^3B1 -459.8979184782
2 ^3B1 -459.6637965278
3 ^3B1 -459.4390908618
1 ^1B2 -459.8761031842
2 ^1B2 -459.6274440978
3 ^1B2 -459.4128695296
1 ^3B2 -459.8979184782
2 ^3B2 -459.6637965278
3 ^3B2 -459.4390908618
1 ^1A2 -459.3855382612
2 ^1A2 -459.3840605135
3 ^1A2 -459.3227611506
1 ^3A2 -459.4206842707
2 ^3A2 -459.3858084122
3 ^3A2 -459.3592201592
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2349123538
Total CC3 energy: -460.2373393362
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5384572 | 14.65217 | 118177.700 | 95.59 |
| ^1A1 | 2 | 0.7958905 | 21.65728 | 174677.781 | 94.69 |
| ^1A1 | 3 | 0.8389467 | 22.82890 | 184127.524 | 59.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4738516 | 12.89416 | 103998.403 | 99.06 |
| ^3A1 | 2 | 0.6950700 | 18.91382 | 152550.221 | 99.14 |
| ^3A1 | 3 | 0.7549551 | 20.54337 | 165693.494 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3574633 | 9.72707 | 78454.127 | 96.28 |
| ^1B1 | 2 | 0.6056553 | 16.48072 | 132925.971 | 96.39 |
| ^1B1 | 3 | 0.8199230 | 22.31124 | 179952.289 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3359844 | 9.14260 | 73740.049 | 99.03 |
| ^3B1 | 2 | 0.5697278 | 15.50308 | 125040.789 | 99.11 |
| ^3B1 | 3 | 0.7936683 | 21.59681 | 174190.058 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3574633 | 9.72707 | 78454.127 | 96.28 |
| ^1B2 | 2 | 0.6056553 | 16.48072 | 132925.971 | 96.39 |
| ^1B2 | 3 | 0.8199230 | 22.31124 | 179952.289 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3359844 | 9.14260 | 73740.049 | 99.03 |
| ^3B2 | 2 | 0.5697278 | 15.50308 | 125040.789 | 99.11 |
| ^3B2 | 3 | 0.7936683 | 21.59681 | 174190.058 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8446573 | 22.98429 | 185380.840 | 78.05 |
| ^1A2 | 2 | 0.8471873 | 23.05314 | 185936.120 | 96.80 |
| ^1A2 | 3 | 0.8693463 | 23.65612 | 190799.467 | 23.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8078691 | 21.98324 | 177306.764 | 17.00 |
| ^3A2 | 2 | 0.8119783 | 22.09505 | 178208.630 | 99.28 |
| ^3A2 | 3 | 0.8510906 | 23.15935 | 186792.785 | 98.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6988821102
2 ^1A1 -459.4414487956
3 ^1A1 -459.3983925990
1 ^3A1 -459.7634877415
2 ^3A1 -459.5422693801
3 ^3A1 -459.4823842229
1 ^1B1 -459.8798760287
2 ^1B1 -459.6316840433
3 ^1B1 -459.4174163701
1 ^3B1 -459.9013549461
2 ^3B1 -459.6676115749
3 ^3B1 -459.4436710273
1 ^1B2 -459.8798760287
2 ^1B2 -459.6316840433
3 ^1B2 -459.4174163701
1 ^3B2 -459.9013549461
2 ^3B2 -459.6676115749
3 ^3B2 -459.4436710273
1 ^1A2 -459.3926820741
2 ^1A2 -459.3901520280
3 ^1A2 -459.3679929907
1 ^3A2 -459.4294702708
2 ^3A2 -459.4253610657
3 ^3A2 -459.3862487763
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 391.007 116.339
Date and time (Linux) : Thu Jan 16 08:17:53 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 31 seconds
Total wall time used in DALTON: 1 minute 56 seconds
Date and time (Linux) : Thu Jan 16 08:17:53 2020
Host name : nazare094.cluster
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