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Pierre-Francois Loos 1f055f22a6 data
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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) : Wed Oct 9 14:39:18 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00152578 0.00387814 0.01293608
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -111.025083527 3.91D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.974470
@ MULPOP C -0.21; O 0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.730146577 1.15D+00 -7.05D-01 5 1 1 0
Virial theorem: -V/T = 1.937855
@ MULPOP C -0.09; O 0.09;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.774754261 2.23D-01 -4.46D-02 5 1 1 0
Virial theorem: -V/T = 1.951714
@ MULPOP C -0.33; O 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.778309979 7.27D-02 -3.56D-03 5 1 1 0
Virial theorem: -V/T = 1.951262
@ MULPOP C -0.31; O 0.31;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.778630720 1.33D-02 -3.21D-04 5 1 1 0
Virial theorem: -V/T = 1.951654
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 6 -111.778644919 1.37D-03 -1.42D-05 5 1 1 0
Virial theorem: -V/T = 1.951585
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 7 -111.778645075 1.35D-04 -1.55D-07 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 8 -111.778645076 1.22D-05 -1.36D-09 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 9 -111.778645076 1.59D-06 -1.38D-11 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 10 -111.778645076 3.37D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.778645076007 3.37D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66341741 -11.28469025 -1.74054044 -0.81422368 -0.48196498
0.39554274 0.63759258 1.02204090 1.34230528 1.63680176
2.09824631 2.78811859 3.10376238 3.75383107 5.15719101
6.67904727
2 B1 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967
3.89315412
3 B2 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967
3.89315412
4 A2 1.34230528 3.10376238
E(LUMO) : 0.31493597 au (symmetry 2)
- E(HOMO) : -0.48196498 au (symmetry 1)
------------------------------------------
gap : 0.79690094 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.778645076007
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.064359361721
@ Final gradient norm: 0.000000337125
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0023 0.9981 -0.1049 0.0556 0.0007 0.0485 0.1142
2 C :s -0.0097 0.0118 0.5019 -0.2803 0.6068 0.0890 0.7779
3 C :s 0.0053 -0.0003 -0.2219 0.2057 0.2941 2.1562 -2.2495
4 C :pz -0.0036 0.0161 0.4799 -0.3644 -0.6441 0.1477 -0.9372
5 C :pz 0.0020 -0.0058 -0.1972 0.1716 0.1039 1.6803 1.0881
6 C :dxx 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457
7 C :dyy 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457
8 C :dzz 0.0003 0.0033 0.0587 -0.0398 -0.0358 -0.0112 0.1971
9 O :s 1.0024 -0.0096 -0.0484 0.0160 0.0139 0.0738 -0.0613
10 O :s 0.0152 0.0078 0.8069 0.3913 -0.1909 -0.1449 -0.1962
11 O :s -0.0065 -0.0133 -0.3838 0.2935 0.0208 -2.4218 0.7508
12 O :pz -0.0086 -0.0148 -0.4106 0.9265 0.1337 -0.1019 0.1995
13 O :pz 0.0042 0.0098 0.2381 -0.1973 -0.0826 0.2248 -0.8315
14 O :dxx -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170
15 O :dyy -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170
16 O :dzz 0.0003 0.0027 0.0292 -0.0210 -0.0167 0.0052 0.0554
Orbital 8 9 10 11 12 13 14
1 C :s -0.8017 -0.0000 -0.0964 -0.6695 -0.0484 -0.0000 0.7949
2 C :s -3.0991 -0.0000 -0.3453 -2.6546 -1.9260 -0.0000 1.4756
3 C :s 1.8466 0.0000 1.7862 -0.2952 0.1106 0.0000 -0.2740
4 C :pz 0.0542 -0.0000 -0.0728 -0.5303 0.7212 -0.0000 -0.7700
5 C :pz -0.0979 0.0000 1.2272 -0.6651 0.0970 0.0000 0.5123
6 C :dxx -0.0852 -0.4769 -0.3508 -0.1932 0.8408 -0.2506 0.4219
7 C :dyy -0.0852 0.4769 -0.3508 -0.1932 0.8408 0.2506 0.4219
8 C :dzz -0.1603 0.0000 0.6193 0.2401 1.1238 -0.0000 -0.4216
9 O :s 0.0235 0.0000 0.0673 -0.8035 -0.1641 0.0000 1.0155
10 O :s 0.1973 -0.0000 0.7454 -2.8587 -0.5629 0.0000 3.6605
11 O :s 1.1377 -0.0000 -2.8941 6.3965 -1.3281 -0.0000 -4.8711
12 O :pz 0.7580 -0.0000 0.0179 -0.6864 -0.3206 -0.0000 -0.5211
13 O :pz -2.1765 0.0000 -0.4111 -0.7436 0.8028 0.0000 1.8146
14 O :dxx 0.0370 -0.0550 0.0551 -0.0351 -0.1133 0.5359 0.3119
15 O :dyy 0.0370 0.0550 0.0551 -0.0351 -0.1133 -0.5359 0.3119
16 O :dzz -0.0575 0.0000 0.0613 -0.3181 0.2969 0.0000 -0.5030
Orbital 15
1 C :s -2.0210
2 C :s -6.7902
3 C :s 2.4718
4 C :pz -3.4236
5 C :pz 1.0223
6 C :dxx 0.2491
7 C :dyy 0.2491
8 C :dzz -0.4430
9 O :s 0.9114
10 O :s 4.0653
11 O :s 1.8303
12 O :pz -1.9037
13 O :pz -0.4189
14 O :dxx -0.5124
15 O :dyy -0.5124
16 O :dzz 0.1697
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490
2 C :px -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741
3 C :dxz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806
4 O :px 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326
5 O :px -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573
6 O :dxz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490
2 C :py -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741
3 C :dyz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806
4 O :py 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326
5 O :py -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573
6 O :dyz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9538 -0.5011
2 O :dxy 0.1099 1.0719
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6634
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2847
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.0080512110711624
Iter. 1: Coupled cluster CC2 energy : -112.0080289379424414
Iter. 2: Coupled cluster CC2 energy : -112.0090143878849602
Iter. 3: Coupled cluster CC2 energy : -112.0091211925186627
Iter. 4: Coupled cluster CC2 energy : -112.0091029370862117
Iter. 5: Coupled cluster CC2 energy : -112.0091032288413118
Iter. 6: Coupled cluster CC2 energy : -112.0091034616399099
Iter. 7: Coupled cluster CC2 energy : -112.0091034409028623
Iter. 8: Coupled cluster CC2 energy : -112.0091034391419100
CC2 energy converged to within 0.10D-07 is -112.009103439142
Final 2-norm of the CC vector function: 4.48690959D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total MP2 energy: -112.0080512111
Total CC2 energy: -112.0091034391
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5693055422 15.4915918413
2 0.7861763479 21.3929466606
3 0.7875661013 21.4307637719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.439797896955326
@@ 1 2 -111.222927091200731
@@ 1 3 -111.221537337891490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3059 %
Double Excitation Contribution : 2.6941 %
||T1||/||T2|| : 6.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.982100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.034007 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.087836 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.041445 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058765 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8892 %
Double Excitation Contribution : 2.1108 %
||T1||/||T2|| : 6.8099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.555337 |
| 1 1 | 2 3 | 24 | | 0.769587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.032871 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.040946 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.037285 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.037286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8537 %
Double Excitation Contribution : 2.1463 %
||T1||/||T2|| : 6.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683330 |
| 3 3 | 1 1 | 39 | | 0.683377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.039895 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.039898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5434349919 14.7876183588
2 0.6613380892 17.9959248387
3 0.7192476942 19.5717253495
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.465668447202304
@@ 1 2 -111.347765349911526
@@ 1 3 -111.289855744922733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5282 %
||T1||/||T2|| : 11.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032769 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020942 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020679 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028750 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020679 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7620 %
Double Excitation Contribution (+/-): 0.0586 % / 0.1794 %
||T1||/||T2|| : 20.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.985237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.011059 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.009908 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.011489 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.011489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199762
Printed all double excitations greater than 0.009757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.2431 % / 0.3632 %
||T1||/||T2|| : 12.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.223078 |
| 2 2 | 1 1 | 34 | | 0.649241 |
| 3 3 | 1 1 | 39 | | 0.649196 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.024827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4801908216 13.0666569404
2 0.7086086224 19.2822214799
3 0.7805619576 21.2401713278
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.528912617551029
@@ 2 2 -111.300494816694254
@@ 2 3 -111.228541481548248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution : 2.5470 %
||T1||/||T2|| : 6.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.977808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.040281 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077898 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042108 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.040455 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042929 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4110 %
Double Excitation Contribution : 3.5890 %
||T1||/||T2|| : 5.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.958923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047742 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.044417 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073441 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.044533 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.088377 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2710 %
Double Excitation Contribution : 1.7290 %
||T1||/||T2|| : 7.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.980035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.064625 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.029164 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.030563 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.032235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3871343709 10.5344621070
2 0.6723809036 18.2964151021
3 0.7295494157 19.8520494511
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.621969068256789
@@ 2 2 -111.336722535585650
@@ 2 3 -111.279554023430165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5764 %
Double Excitation Contribution (+/-): 0.0932 % / 0.3305 %
||T1||/||T2|| : 15.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.970403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022903 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.014364 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017175 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | 0.013305 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.3422 % / 0.7758 %
||T1||/||T2|| : 9.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.957741 |
| 2 1 | 2 2 | 7 | | -0.224139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026308 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.021194 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028465 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035158 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.021478 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030284 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.022586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6125 %
Double Excitation Contribution (+/-): 0.0995 % / 0.2880 %
||T1||/||T2|| : 16.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.205956 |
| 2 1 | 2 3 | 12 | | 0.964593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013099 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013050 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.014675 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017919 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014538 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.013588 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.014922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4801908216 13.0666569404
2 0.7086086224 19.2822214799
3 0.7805619576 21.2401713278
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.528912617551029
@@ 3 2 -111.300494816694254
@@ 3 3 -111.228541481548248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution : 2.5470 %
||T1||/||T2|| : 6.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.977808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.040281 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077898 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042108 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041466 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.040455 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4110 %
Double Excitation Contribution : 3.5890 %
||T1||/||T2|| : 5.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.958923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047742 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.044417 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088377 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045459 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073441 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.044533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2710 %
Double Excitation Contribution : 1.7290 %
||T1||/||T2|| : 7.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.980035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.064625 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.029164 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.030563 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.032235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026298
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3871343709 10.5344621070
2 0.6723809036 18.2964151021
3 0.7295494157 19.8520494511
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.621969068256789
@@ 3 2 -111.336722535585636
@@ 3 3 -111.279554023430165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5764 %
Double Excitation Contribution (+/-): 0.0932 % / 0.3305 %
||T1||/||T2|| : 15.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.970403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022903 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.014364 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018449 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017175 |
| 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.013305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.3422 % / 0.7758 %
||T1||/||T2|| : 9.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.957741 |
| 3 1 | 2 2 | 7 | | -0.224139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026308 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.021194 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030284 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022586 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035158 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.021478 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6125 %
Double Excitation Contribution (+/-): 0.0995 % / 0.2880 %
||T1||/||T2|| : 16.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.205956 |
| 3 1 | 2 3 | 12 | | 0.964593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013050 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013099 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.014675 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017919 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014538 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.013588 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.014922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7827399047 21.2994362843
2 0.7875661765 21.4307658208
3 1.1040507222 30.0427483898
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.226363534401955
@@ 4 2 -111.221537262594723
@@ 4 3 -110.905052716914724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7870 %
Double Excitation Contribution : 2.2130 %
||T1||/||T2|| : 6.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679252 |
| 3 2 | 1 1 | 7 | | -0.679252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035452 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035452 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035452 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3756 %
Double Excitation Contribution : 2.6244 %
||T1||/||T2|| : 6.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.681682 |
| 3 2 | 1 1 | 7 | | 0.681682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044116 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041704 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037893 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037893 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3638 %
Double Excitation Contribution : 2.6362 %
||T1||/||T2|| : 6.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.686242 |
| 3 2 | 2 1 | 8 | | 0.686242 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.035279 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.035279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032473
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.7539017626 20.5147105189
2 0.7813241365 21.2609112707
3 1.0792128572 29.3668757021
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.255201676533630
@@ 4 2 -111.227779302645544
@@ 4 3 -110.929890581923758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3475 %
Double Excitation Contribution (+/-): 0.1779 % / 0.4746 %
||T1||/||T2|| : 12.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676415 |
| 3 2 | 1 1 | 7 | | 0.676415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016228 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1727 %
Double Excitation Contribution (+/-): 0.2079 % / 0.6194 %
||T1||/||T2|| : 10.9485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.683681 |
| 3 2 | 1 1 | 7 | | 0.683681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.021692 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019747 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2615 %
Double Excitation Contribution (+/-): 0.1598 % / 0.5786 %
||T1||/||T2|| : 11.5937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.684332 |
| 3 2 | 2 1 | 8 | | 0.684332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003514 |
| 3 2 1 1 | 1 2 2 1 | 6 2 | (-) 34 | -0.003723 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.003736 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | -0.003597 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005828 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003514 |
| 3 2 1 1 | 2 1 1 2 | 2 6 | (-) 142 | 0.003723 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.005674 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.003736 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.005674 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | 0.003597 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004755 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005828 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.011437 |
| 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004755 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.011437 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.007218 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.009055 |
| 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | -0.005993 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | 0.005190 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | -0.004718 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | 0.003990 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | -0.007269 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | -0.005299 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.004279 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.004377 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | 0.003990 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | 0.007269 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.004377 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | 0.005299 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.007218 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.009055 |
| 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | 0.005993 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | 0.004279 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | 0.005190 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | -0.004718 |
| 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004820 |
| 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | -0.004286 |
| 4 1 2 2 | 2 6 1 1 | 17 21 | (-) 577 | -0.003653 |
| 1 1 3 2 | 2 4 1 1 | 19 19 | (-) 523 | -0.003653 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.008084 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.005868 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | 0.003453 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | 0.003938 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | 0.004340 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | -0.005391 |
| 4 1 1 1 | 2 9 3 2 | 6 20 | (-) 1094 | -0.003634 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.004349 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.013629 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.014733 |
| 4 1 1 1 | 1 11 3 2 | 5 22 | (-) 1125 | 0.004088 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.006441 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.012826 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.006442 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005584 |
| 4 1 1 1 | 2 9 3 3 | 6 31 | (+) 1270 | 0.003535 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.013798 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.005868 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | (+) 1301 | -0.003502 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004687 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.007427 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.013798 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.008266 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.009393 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.008450 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005259 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | -0.003517 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | 0.007767 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | -0.003947 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.008787 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.010366 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004292 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | -0.003776 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | 0.004808 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | 0.003526 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | -0.004134 |
| 3 1 2 1 | 4 2 1 3 | 10 24 | (-) 1162 | -0.003812 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004718 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.005474 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.008266 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | -0.003453 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | -0.003938 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | 0.004340 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | -0.005391 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.006442 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005584 |
| 2 1 3 1 | 4 6 1 2 | 15 17 | (+) 1055 | 0.003535 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004718 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.005474 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | (+) 1086 | -0.003502 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004687 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | (+) 1102 | -0.003951 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.005116 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.016568 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.003498 |
| 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.004481 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.004557 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.007427 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005259 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.008084 |
| 2 1 3 1 | 2 11 1 3 | 13 33 | (-) 1309 | -0.003634 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | -0.003517 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | 0.007767 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | -0.003947 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.008787 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.010366 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | (+) 1317 | -0.003951 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.005116 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.009393 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.014733 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.008450 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.004481 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.006441 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.004557 |
| 4 2 1 2 | 2 5 3 1 | 6 38 | (-) 1382 | -0.003812 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.004349 |
| 3 2 2 2 | 1 2 1 1 | 7 35 | (-) 1335 | 0.004088 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.012826 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | -0.004134 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.016568 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.003498 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004292 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | -0.003776 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | 0.004808 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.013629 |
| 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | -0.003526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.003437
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.0091034391419100
Iter. 1: Coupled cluster CCSD energy : -112.0184542485173864
Iter. 2: Coupled cluster CCSD energy : -112.0224079605197574
Iter. 3: Coupled cluster CCSD energy : -112.0223702981501077
Iter. 4: Coupled cluster CCSD energy : -112.0223894860842933
Iter. 5: Coupled cluster CCSD energy : -112.0223910882154570
Iter. 6: Coupled cluster CCSD energy : -112.0223906373370681
Iter. 7: Coupled cluster CCSD energy : -112.0223908065899963
Iter. 8: Coupled cluster CCSD energy : -112.0223907987879386
CCSD energy converged to within 0.10D-07 is -112.022390798788
Final 2-norm of the CC vector function: 8.04816649D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0091034391
Total CCSD energy: -112.0223907988
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5644288589 15.3588905380
2 0.7785209222 21.1846319307
3 0.7819883483 21.2789853931
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.457961939912636
@@ 1 2 -111.243869876541581
@@ 1 3 -111.240402450496035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6240 %
Double Excitation Contribution : 4.3760 %
||T1||/||T2|| : 4.6746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.973521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.113964 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.054526 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.071805 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.071805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5271 %
Double Excitation Contribution : 4.4729 %
||T1||/||T2|| : 4.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673851 |
| 3 3 | 1 1 | 39 | | 0.673851 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.044483 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.044483 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070199 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.054369 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070199 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.054369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5787 %
Double Excitation Contribution : 3.4213 %
||T1||/||T2|| : 5.3130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.487591 |
| 1 1 | 2 3 | 24 | | 0.809241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.068095 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050767 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.050767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036994
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402390394 14.7006520676
2 0.6621438316 18.0178502030
3 0.7150974224 19.4587907082
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.482151759341335
@@ 1 2 -111.360246967221158
@@ 1 3 -111.307293376397496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9376 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8939 %
||T1||/||T2|| : 9.6503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044474 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.025033 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036212 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5622 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3690 %
||T1||/||T2|| : 15.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.983199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.013615 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014073 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.015259 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.015259 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015738 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.015745 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015738 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.015745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199562
Printed all double excitations greater than 0.013234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.2607 % / 0.5027 %
||T1||/||T2|| : 11.4009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.209212 |
| 2 2 | 1 1 | 34 | | 0.648737 |
| 3 3 | 1 1 | 39 | | 0.648725 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017475
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4744213940 12.9096628289
2 0.7099807440 19.3195588072
3 0.7758564389 21.1121276518
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.547969404811496
@@ 2 2 -111.312410054769245
@@ 2 3 -111.246534359847800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5643 %
Double Excitation Contribution : 4.4357 %
||T1||/||T2|| : 4.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.968873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047646 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.110385 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054747 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061331 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053944 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.050188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.953052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047782 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.047111 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072183 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.042586 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096388 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.046099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2858 %
Double Excitation Contribution : 3.7142 %
||T1||/||T2|| : 5.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.969944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.112681 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043687 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.047486 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.045449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196251
Printed all double excitations greater than 0.038545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869415477 10.5292151222
2 0.6731992397 18.3186831611
3 0.7259572958 19.7543028960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.635449251053245
@@ 2 2 -111.349191559095530
@@ 2 3 -111.296433502989615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.0923 % / 0.5686 %
||T1||/||T2|| : 12.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.970094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033394 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019555 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020368 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.018706 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2945 % / 0.9374 %
||T1||/||T2|| : 8.9539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.953984 |
| 2 1 | 2 2 | 7 | | -0.234349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027105 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.023540 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.025504 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036348 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.027998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6574 %
||T1||/||T2|| : 11.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.199534 |
| 2 1 | 2 3 | 12 | | 0.964424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019318 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019436 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.030766 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.023501 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024104 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.021659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017743
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4744213940 12.9096628289
2 0.7099807440 19.3195588072
3 0.7758564389 21.1121276518
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.547969404811511
@@ 3 2 -111.312410054769245
@@ 3 3 -111.246534359847814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5643 %
Double Excitation Contribution : 4.4357 %
||T1||/||T2|| : 4.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.968873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047646 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.110385 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054747 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.050188 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061331 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.953052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047782 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.047111 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096388 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.046099 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.072183 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.042586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2858 %
Double Excitation Contribution : 3.7142 %
||T1||/||T2|| : 5.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.969944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.112681 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043687 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.047486 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.045449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196251
Printed all double excitations greater than 0.038545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869415477 10.5292151222
2 0.6731992397 18.3186831611
3 0.7259572958 19.7543028960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.635449251053245
@@ 3 2 -111.349191559095530
@@ 3 3 -111.296433502989629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.0923 % / 0.5686 %
||T1||/||T2|| : 12.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.970094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033394 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019555 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.018706 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024161 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2945 % / 0.9374 %
||T1||/||T2|| : 8.9539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.953984 |
| 3 1 | 2 2 | 7 | | -0.234349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027105 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.023540 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027998 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.036348 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.025504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6574 %
||T1||/||T2|| : 11.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.199534 |
| 3 1 | 2 3 | 12 | | 0.964424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019436 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019318 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.030766 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.023501 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024104 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.021659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017743
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7785209986 21.1846340092
2 0.7797158190 21.2171467246
3 1.0871660889 29.5832941443
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.243869800159786
@@ 4 2 -111.242674979816854
@@ 4 3 -110.935224709917875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1293 %
Double Excitation Contribution : 5.8707 %
||T1||/||T2|| : 4.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.668898 |
| 3 2 | 1 1 | 7 | | 0.668898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.139362 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.053971 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.053971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9490 %
Double Excitation Contribution : 3.0510 %
||T1||/||T2|| : 5.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675923 |
| 3 2 | 1 1 | 7 | | -0.675923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.038291 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.038291 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.038291 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.038291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2896 %
Double Excitation Contribution : 60.7104 %
||T1||/||T2|| : 0.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.160207 |
| 2 3 | 2 1 | 13 | | 0.390905 |
| 3 2 | 1 1 | 7 | | 0.160207 |
| 3 2 | 2 1 | 8 | | 0.390905 |
| 4 1 | 1 3 | 5 | | -0.188270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.672708 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.233513 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.233513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.125363
Printed all double excitations greater than 0.155834
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7507160499 20.4280228653
2 0.7709833635 20.9795245234
3 1.0662514806 29.0141787038
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.271674748927680
@@ 4 2 -111.251407435298674
@@ 4 3 -110.956139318160496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.1683 % / 0.6640 %
||T1||/||T2|| : 10.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675344 |
| 3 2 | 1 1 | 7 | | 0.675344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.018314 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.018314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2140 %
Double Excitation Contribution (+/-): 0.1991 % / 1.5869 %
||T1||/||T2|| : 7.4156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.679151 |
| 3 2 | 1 1 | 7 | | 0.679151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.076362 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.028520 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.028520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.1566 % / 1.4808 %
||T1||/||T2|| : 7.7505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.681784 |
| 3 2 | 2 1 | 8 | | 0.681784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.045846 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.045846 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.028469 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.028469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025593
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.0223907987879386
Iter. 1: Coupled cluster CC3 energy : -112.0267848180042733
Iter. 2: Coupled cluster CC3 energy : -112.0269007559519565
Iter. 3: Coupled cluster CC3 energy : -112.0270099640602126
Iter. 4: Coupled cluster CC3 energy : -112.0270190121058533
Iter. 5: Coupled cluster CC3 energy : -112.0270176872578816
Iter. 6: Coupled cluster CC3 energy : -112.0270177378463927
Iter. 7: Coupled cluster CC3 energy : -112.0270177393417583
CC3 energy converged to within 0.10D-07 is -112.027017739342
Final 2-norm of the CC vector function: 1.25883797D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0223907988
Total CC3 energy: -112.0270177393
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.781988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5639122845 15.3448338350
2 0.7760625187 21.1177353673
3 0.7812605308 21.2591804714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.463105454815050
@@ 1 2 -111.250955220642197
@@ 1 3 -111.245757208552263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0047 %
Double Excitation Contribution : 4.9953 %
||T1||/||T2|| : 4.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.970373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2527 %
Double Excitation Contribution : 5.7473 %
||T1||/||T2|| : 4.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669225 |
| 3 3 | 1 1 | 39 | | 0.669225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1314 %
Double Excitation Contribution : 3.8686 %
||T1||/||T2|| : 4.9849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.451417 |
| 1 1 | 2 3 | 24 | | 0.829419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.071191 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055765 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
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= 0.781261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563913 15.344840
2 0.776063 21.117743
3 0.781261 21.259182
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.245757142230588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0047 %
Double Excitation Contribution : 4.9953 %
||T1||/||T2|| : 4.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.970373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2527 %
Double Excitation Contribution : 5.7473 %
||T1||/||T2|| : 4.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669225 |
| 3 3 | 1 1 | 39 | | 0.669225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1314 %
Double Excitation Contribution : 3.8686 %
||T1||/||T2|| : 4.9849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.451417 |
| 1 1 | 2 3 | 24 | | 0.829419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.071191 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055765 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
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= 0.776063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563914 15.344884
2 0.776065 21.117801
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.250952805560814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0047 %
Double Excitation Contribution : 4.9953 %
||T1||/||T2|| : 4.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.970373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2527 %
Double Excitation Contribution : 5.7473 %
||T1||/||T2|| : 4.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669225 |
| 3 3 | 1 1 | 39 | | 0.669225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047947
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564039 15.348272
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564039 15.348271
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 -111.462979134984096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0443 %
Double Excitation Contribution : 4.9557 %
||T1||/||T2|| : 4.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.970578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120491 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055891 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076731 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398921723 14.6912133312
2 0.6621955076 18.0192563792
3 0.7157721290 19.4771504092
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.487125567086025
@@ 1 2 -111.364822231750452
@@ 1 3 -111.311245610335135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.1892 % / 1.0136 %
||T1||/||T2|| : 9.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046815 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026408 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022080 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038677 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022080 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5119 %
Double Excitation Contribution (+/-): 0.0765 % / 0.4116 %
||T1||/||T2|| : 14.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.983260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014714 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014505 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016730 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016730 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1293 %
Double Excitation Contribution (+/-): 0.3103 % / 0.5604 %
||T1||/||T2|| : 10.6700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.651107 |
| 3 3 | 1 1 | 39 | | 0.651102 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.028783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018662
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= 0.715772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539892 14.691216
2 0.662195 18.019256
3 0.715773 19.477165
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 -111.311245086023348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.1892 % / 1.0136 %
||T1||/||T2|| : 9.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046815 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026408 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022080 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038677 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022080 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5119 %
Double Excitation Contribution (+/-): 0.0765 % / 0.4116 %
||T1||/||T2|| : 14.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.983260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014714 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014505 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016730 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016730 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1293 %
Double Excitation Contribution (+/-): 0.3103 % / 0.5604 %
||T1||/||T2|| : 10.6700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.651107 |
| 3 3 | 1 1 | 39 | | 0.651102 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.028783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018662
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= 0.662195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539920 14.691975
2 0.662197 18.019302
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.364820558464245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.1889 % / 1.0121 %
||T1||/||T2|| : 9.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046780 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026387 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022062 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038647 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022062 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5119 %
Double Excitation Contribution (+/-): 0.0765 % / 0.4116 %
||T1||/||T2|| : 14.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.983259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014716 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014504 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016729 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016729 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013973
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539986 14.693779
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.487031283200011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.1882 % / 1.0085 %
||T1||/||T2|| : 9.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046691 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026338 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022014 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038576 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022014 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4736365235 12.8883054160
2 0.7109976842 19.3472311584
3 0.7739600994 21.0605256281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.553381215871568
@@ 2 2 -111.316020055097638
@@ 2 3 -111.253057639938049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0578 %
Double Excitation Contribution : 4.9422 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066998 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057799 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.054041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5928 %
Double Excitation Contribution : 5.4072 %
||T1||/||T2|| : 4.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.947614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085902 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.112139 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7356 %
Double Excitation Contribution : 4.2644 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.967486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.047801 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.051118 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.046616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.773960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473638 12.888337
2 0.710996 19.347177
3 0.773962 21.060577
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 -111.253055766321935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0578 %
Double Excitation Contribution : 4.9422 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066998 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057799 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.054041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5928 %
Double Excitation Contribution : 5.4072 %
||T1||/||T2|| : 4.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.947614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085902 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.112139 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7356 %
Double Excitation Contribution : 4.2644 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.967486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.047801 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.051118 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.046616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.710996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473683 12.889584
2 0.710971 19.346508
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.316046642170647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0664 %
Double Excitation Contribution : 4.9336 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054543 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115131 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056442 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066935 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057740 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.053979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6153 %
Double Excitation Contribution : 5.3847 %
||T1||/||T2|| : 4.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.947736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.055840 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048959 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085591 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.111800 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046410
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473834 12.893675
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473834 12.893673
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 -111.553183973088750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0992 %
Double Excitation Contribution : 4.9008 %
||T1||/||T2|| : 4.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053960 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114806 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056362 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066613 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057519 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.053754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.725957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3865893328 10.5196308650
2 0.6744715099 18.3533033951
3 0.7243712991 19.7111457304
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.640428406589777
@@ 2 2 -111.352546229421108
@@ 2 3 -111.302646440244004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1446 %
||T1||/||T2|| : 8.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.952021 |
| 2 1 | 2 2 | 7 | | -0.234794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030734 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042962 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7375 %
||T1||/||T2|| : 10.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.201432 |
| 2 1 | 2 3 | 12 | | 0.963581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020829 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021137 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.033153 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.025604 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024669 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
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= 0.724371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386590 10.519644
2 0.674468 18.353204
3 0.724372 19.711169
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 -111.302645569767890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1446 %
||T1||/||T2|| : 8.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.952021 |
| 2 1 | 2 2 | 7 | | -0.234794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030734 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042962 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7375 %
||T1||/||T2|| : 10.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.201430 |
| 2 1 | 2 3 | 12 | | 0.963582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020829 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021137 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.033153 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.025604 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024669 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
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= 0.674468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386605 10.520066
2 0.674448 18.352676
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.352569284993791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4952 %
Double Excitation Contribution (+/-): 0.3633 % / 1.1414 %
||T1||/||T2|| : 8.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.952062 |
| 2 1 | 2 2 | 7 | | -0.234749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031692 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030652 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042865 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525027
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525025
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 -111.640230167094302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.0998 % / 0.6218 %
||T1||/||T2|| : 11.7288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034591 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020145 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021483 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020462 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4736365235 12.8883054160
2 0.7109976842 19.3472311584
3 0.7739600994 21.0605256281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.553381215871568
@@ 3 2 -111.316020055097638
@@ 3 3 -111.253057639938049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0578 %
Double Excitation Contribution : 4.9422 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.054041 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066998 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5928 %
Double Excitation Contribution : 5.4072 %
||T1||/||T2|| : 4.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.947614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112139 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049053 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7356 %
Double Excitation Contribution : 4.2644 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.967486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.047801 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.051118 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.046616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.773960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473638 12.888337
2 0.710996 19.347177
3 0.773962 21.060577
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 -111.253055766321935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0578 %
Double Excitation Contribution : 4.9422 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.054041 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066998 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5928 %
Double Excitation Contribution : 5.4072 %
||T1||/||T2|| : 4.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.947614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112139 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049053 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7356 %
Double Excitation Contribution : 4.2644 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.967486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.047801 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.051118 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.046616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.710996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473683 12.889584
2 0.710971 19.346508
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.316046642170647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0664 %
Double Excitation Contribution : 4.9336 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054543 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115131 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056442 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053979 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066935 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6153 %
Double Excitation Contribution : 5.3847 %
||T1||/||T2|| : 4.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.947736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.055840 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048959 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.111800 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046410
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473834 12.893675
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473834 12.893673
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 -111.553183973088764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0992 %
Double Excitation Contribution : 4.9008 %
||T1||/||T2|| : 4.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053960 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114806 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056362 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053754 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066613 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.725957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3865893328 10.5196308650
2 0.6744715099 18.3533033951
3 0.7243712991 19.7111457304
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.640428406589777
@@ 3 2 -111.352546229421108
@@ 3 3 -111.302646440244004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1446 %
||T1||/||T2|| : 8.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.952021 |
| 3 1 | 2 2 | 7 | | -0.234794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032998 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042962 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7375 %
||T1||/||T2|| : 10.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.201432 |
| 3 1 | 2 3 | 12 | | 0.963581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021137 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020829 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.033153 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.025604 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024669 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
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= 0.724371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386590 10.519644
2 0.674468 18.353204
3 0.724372 19.711169
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 -111.302645569767890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1446 %
||T1||/||T2|| : 8.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.952021 |
| 3 1 | 2 2 | 7 | | -0.234794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032998 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042962 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7375 %
||T1||/||T2|| : 10.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.201430 |
| 3 1 | 2 3 | 12 | | 0.963582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021137 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020829 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.033153 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.025604 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024669 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
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= 0.674468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386605 10.520066
2 0.674448 18.352676
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.352569284993791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1004 % / 0.6266 %
||T1||/||T2|| : 11.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4952 %
Double Excitation Contribution (+/-): 0.3633 % / 1.1414 %
||T1||/||T2|| : 8.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.952062 |
| 3 1 | 2 2 | 7 | | -0.234749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031692 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032918 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042865 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525027
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525025
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 -111.640230167094316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.0998 % / 0.6218 %
||T1||/||T2|| : 11.7288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034591 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020145 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020462 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025733 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.087166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7756180274 21.1056401435
2 0.7792506324 21.2044883528
3 1.0165353228 27.6613332323
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.251399711951564
@@ 4 2 -111.247767106988960
@@ 4 3 -111.010482416518855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9284 %
Double Excitation Contribution : 8.0716 %
||T1||/||T2|| : 3.3748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.660896 |
| 3 2 | 1 1 | 7 | | 0.660896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.183261 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.064193 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.064193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4348 %
Double Excitation Contribution : 3.5652 %
||T1||/||T2|| : 5.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674125 |
| 3 2 | 1 1 | 7 | | -0.674125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043940 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038890 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038890 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043940 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043940 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1464 %
Double Excitation Contribution : 92.8536 %
||T1||/||T2|| : 0.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.145987 |
| 3 2 | 1 1 | 7 | | 0.145987 |
| 4 1 | 1 3 | 5 | | -0.166193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.879483 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.234730 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.234730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.053465
Printed all double excitations greater than 0.192721
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= 1.016535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775730 21.108699
2 0.779267 21.204929
3 1.018234 27.707568
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= 1.018234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775728 21.108641
2 0.779267 21.204932
3 1.018195 27.706485
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 -111.008823105402669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9996 %
Double Excitation Contribution : 8.0004 %
||T1||/||T2|| : 3.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661163 |
| 3 2 | 1 1 | 7 | | 0.661163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181871 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063916 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4473 %
Double Excitation Contribution : 3.5527 %
||T1||/||T2|| : 5.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674178 |
| 3 2 | 1 1 | 7 | | -0.674178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043801 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038763 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038763 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043801 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043801 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1120 %
Double Excitation Contribution : 92.8880 %
||T1||/||T2|| : 0.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.144875 |
| 3 2 | 1 1 | 7 | | 0.144875 |
| 4 1 | 1 3 | 5 | | -0.167206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.879207 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.235697 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.235697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.053337
Printed all double excitations greater than 0.192757
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= 0.779267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776065 21.117814
2 0.779325 21.206512
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.247692750634229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2139 %
Double Excitation Contribution : 7.7861 %
||T1||/||T2|| : 3.4414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661940 |
| 3 2 | 1 1 | 7 | | 0.661940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.177652 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063066 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4864 %
Double Excitation Contribution : 3.5136 %
||T1||/||T2|| : 5.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674325 |
| 3 2 | 1 1 | 7 | | -0.674325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043364 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038365 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038365 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043364 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043364 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037489
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776069 21.117903
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.250949050888195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2139 %
Double Excitation Contribution : 7.7861 %
||T1||/||T2|| : 3.4414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661940 |
| 3 2 | 1 1 | 7 | | 0.661940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.177652 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063066 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055807
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.066251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7509940230 20.4355868998
2 0.7675570671 20.8862902568
3 0.9935935081 27.0370546976
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.276023716321859
@@ 4 2 -111.259460672211318
@@ 4 3 -111.033424231234335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0318 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7710 %
||T1||/||T2|| : 10.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674967 |
| 3 2 | 1 1 | 7 | | 0.674967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020953 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4336 %
Double Excitation Contribution (+/-): 0.2381 % / 2.3283 %
||T1||/||T2|| : 6.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.676415 |
| 3 2 | 1 1 | 7 | | 0.676415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.104061 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034776 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7593 %
Double Excitation Contribution (+/-): 2.5176 % / 80.7231 %
||T1||/||T2|| : 0.4487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.273247 |
| 2 3 | 2 1 | 13 | | 0.083406 |
| 3 2 | 1 1 | 7 | | 0.273247 |
| 3 2 | 2 1 | 8 | | -0.083406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.814088 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.201626 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.201626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.081876
Printed all double excitations greater than 0.182473
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= 0.993594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750994 20.435599
2 0.767692 20.889961
3 0.995379 27.085653
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= 0.995379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750996 20.435641
2 0.767691 20.889925
3 0.995337 27.084492
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.031680959401911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0348 %
Double Excitation Contribution (+/-): 0.1964 % / 0.7687 %
||T1||/||T2|| : 10.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674988 |
| 3 2 | 1 1 | 7 | | 0.674988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020892 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4604 %
Double Excitation Contribution (+/-): 0.2370 % / 2.3025 %
||T1||/||T2|| : 6.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.676515 |
| 3 2 | 1 1 | 7 | | 0.676515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.103150 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034597 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4926 %
Double Excitation Contribution (+/-): 2.5179 % / 80.9895 %
||T1||/||T2|| : 0.4444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.271015 |
| 2 3 | 2 1 | 13 | | 0.082833 |
| 3 2 | 1 1 | 7 | | 0.271015 |
| 3 2 | 2 1 | 8 | | -0.082833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.815250 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.202813 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.202813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.081222
Printed all double excitations greater than 0.182765
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= 0.767691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750997 20.435673
2 0.768066 20.900150
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= 0.768066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750997 20.435680
2 0.768066 20.900152
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.258951249147088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0447 %
Double Excitation Contribution (+/-): 0.1944 % / 0.7609 %
||T1||/||T2|| : 10.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675031 |
| 3 2 | 1 1 | 7 | | 0.675031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020685 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5350 %
Double Excitation Contribution (+/-): 0.2341 % / 2.2309 %
||T1||/||T2|| : 6.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.676763 |
| 3 2 | 1 1 | 7 | | 0.676763 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.100578 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034117 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751005 20.435894
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.276012440397508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0455 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7603 %
||T1||/||T2|| : 10.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675030 |
| 3 2 | 1 1 | 7 | | 0.675030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020676 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019540
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.7786450760
Total MP2 energy: -112.0080512111
Total CC2 energy: -112.0091034391
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5693055 | 15.49159 | 124948.123 | 97.31 |
| ^1A1 | 2 | 0.7861763 | 21.39295 | 172545.763 | 97.89 |
| ^1A1 | 3 | 0.7875661 | 21.43076 | 172850.778 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5434350 | 14.78762 | 119270.193 | 99.30 |
| ^3A1 | 2 | 0.6613381 | 17.99592 | 145146.932 | 99.76 |
| ^3A1 | 3 | 0.7192477 | 19.57173 | 157856.621 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4801908 | 13.06666 | 105389.703 | 97.45 |
| ^1B1 | 2 | 0.7086086 | 19.28222 | 155521.615 | 96.41 |
| ^1B1 | 3 | 0.7805620 | 21.24017 | 171313.546 | 98.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3871344 | 10.53446 | 84966.173 | 99.58 |
| ^3B1 | 2 | 0.6723809 | 18.29642 | 147570.550 | 98.88 |
| ^3B1 | 3 | 0.7295494 | 19.85205 | 160117.588 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4801908 | 13.06666 | 105389.703 | 97.45 |
| ^1B2 | 2 | 0.7086086 | 19.28222 | 155521.615 | 96.41 |
| ^1B2 | 3 | 0.7805620 | 21.24017 | 171313.546 | 98.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3871344 | 10.53446 | 84966.173 | 99.58 |
| ^3B2 | 2 | 0.6723809 | 18.29642 | 147570.550 | 98.88 |
| ^3B2 | 3 | 0.7295494 | 19.85205 | 160117.588 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7827399 | 21.29944 | 171791.550 | 97.79 |
| ^1A2 | 2 | 0.7875662 | 21.43077 | 172850.795 | 97.38 |
| ^1A2 | 3 | 1.1040507 | 30.04275 | 242311.123 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7539018 | 20.51471 | 165462.310 | 99.35 |
| ^3A2 | 2 | 0.7813241 | 21.26091 | 171480.825 | 99.17 |
| ^3A2 | 3 | 1.0792129 | 29.36688 | 236859.842 | 99.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4397978970
2 ^1A1 -111.2229270912
3 ^1A1 -111.2215373379
1 ^3A1 -111.4656684472
2 ^3A1 -111.3477653499
3 ^3A1 -111.2898557449
1 ^1B1 -111.5289126176
2 ^1B1 -111.3004948167
3 ^1B1 -111.2285414815
1 ^3B1 -111.6219690683
2 ^3B1 -111.3367225356
3 ^3B1 -111.2795540234
1 ^1B2 -111.5289126176
2 ^1B2 -111.3004948167
3 ^1B2 -111.2285414815
1 ^3B2 -111.6219690683
2 ^3B2 -111.3367225356
3 ^3B2 -111.2795540234
1 ^1A2 -111.2263635344
2 ^1A2 -111.2215372626
3 ^1A2 -110.9050527169
1 ^3A2 -111.2552016765
2 ^3A2 -111.2277793026
3 ^3A2 -110.9298905819
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0091034391
Total CCSD energy: -112.0223907988
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5644289 | 15.35889 | 123877.815 | 95.62 |
| ^1A1 | 2 | 0.7785209 | 21.18463 | 170865.591 | 95.53 |
| ^1A1 | 3 | 0.7819883 | 21.27899 | 171626.603 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5402390 | 14.70065 | 118568.763 | 98.94 |
| ^3A1 | 2 | 0.6621438 | 18.01785 | 145323.772 | 99.56 |
| ^3A1 | 3 | 0.7150974 | 19.45879 | 156945.742 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4744214 | 12.90966 | 104123.460 | 95.56 |
| ^1B1 | 2 | 0.7099807 | 19.31956 | 155822.761 | 95.64 |
| ^1B1 | 3 | 0.7758564 | 21.11213 | 170280.804 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3869415 | 10.52922 | 84923.853 | 99.34 |
| ^3B1 | 2 | 0.6731992 | 18.31868 | 147750.154 | 98.77 |
| ^3B1 | 3 | 0.7259573 | 19.75430 | 159329.208 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4744214 | 12.90966 | 104123.460 | 95.56 |
| ^1B2 | 2 | 0.7099807 | 19.31956 | 155822.761 | 95.64 |
| ^1B2 | 3 | 0.7758564 | 21.11213 | 170280.804 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3869415 | 10.52922 | 84923.853 | 99.34 |
| ^3B2 | 2 | 0.6731992 | 18.31868 | 147750.154 | 98.77 |
| ^3B2 | 3 | 0.7259573 | 19.75430 | 159329.208 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7785210 | 21.18463 | 170865.608 | 94.13 |
| ^1A2 | 2 | 0.7797158 | 21.21715 | 171127.840 | 96.95 |
| ^1A2 | 3 | 1.0871661 | 29.58329 | 238605.374 | 39.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7507160 | 20.42802 | 164763.127 | 99.17 |
| ^3A2 | 2 | 0.7709834 | 20.97952 | 169211.288 | 98.21 |
| ^3A2 | 3 | 1.0662515 | 29.01418 | 234015.148 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4579619399
2 ^1A1 -111.2438698765
3 ^1A1 -111.2404024505
1 ^3A1 -111.4821517593
2 ^3A1 -111.3602469672
3 ^3A1 -111.3072933764
1 ^1B1 -111.5479694048
2 ^1B1 -111.3124100548
3 ^1B1 -111.2465343598
1 ^3B1 -111.6354492511
2 ^3B1 -111.3491915591
3 ^3B1 -111.2964335030
1 ^1B2 -111.5479694048
2 ^1B2 -111.3124100548
3 ^1B2 -111.2465343598
1 ^3B2 -111.6354492511
2 ^3B2 -111.3491915591
3 ^3B2 -111.2964335030
1 ^1A2 -111.2438698002
2 ^1A2 -111.2426749798
3 ^1A2 -110.9352247099
1 ^3A2 -111.2716747489
2 ^3A2 -111.2514074353
3 ^3A2 -110.9561393182
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0223907988
Total CC3 energy: -112.0270177393
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5640386 | 15.34827 | 123792.164 | 95.04 |
| ^1A1 | 2 | 0.7760649 | 21.11780 | 170326.564 | 94.25 |
| ^1A1 | 3 | 0.7812606 | 21.25918 | 171466.880 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5399865 | 14.69378 | 118513.327 | 98.80 |
| ^3A1 | 2 | 0.6621972 | 18.01930 | 145335.481 | 99.51 |
| ^3A1 | 3 | 0.7157727 | 19.47716 | 157093.938 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4738338 | 12.89367 | 103994.490 | 95.10 |
| ^1B1 | 2 | 0.7109711 | 19.34651 | 156040.118 | 94.62 |
| ^1B1 | 3 | 0.7739620 | 21.06058 | 169865.017 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3867876 | 10.52503 | 84890.059 | 99.28 |
| ^3B1 | 2 | 0.6744485 | 18.35268 | 148024.325 | 98.50 |
| ^3B1 | 3 | 0.7243722 | 19.71117 | 158981.313 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4738338 | 12.89367 | 103994.490 | 95.10 |
| ^1B2 | 2 | 0.7109711 | 19.34651 | 156040.118 | 94.62 |
| ^1B2 | 3 | 0.7739620 | 21.06058 | 169865.017 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3867876 | 10.52503 | 84890.059 | 99.28 |
| ^3B2 | 2 | 0.6744485 | 18.35268 | 148024.325 | 98.50 |
| ^3B2 | 3 | 0.7243722 | 19.71117 | 158981.313 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7760687 | 21.11790 | 170327.388 | 92.21 |
| ^1A2 | 2 | 0.7793250 | 21.20651 | 171042.063 | 96.49 |
| ^1A2 | 3 | 1.0181946 | 27.70649 | 223467.890 | 7.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7510053 | 20.43589 | 164826.610 | 99.05 |
| ^3A2 | 2 | 0.7680665 | 20.90015 | 168571.108 | 97.53 |
| ^3A2 | 3 | 0.9953368 | 27.08449 | 218451.171 | 16.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4629791350
2 ^1A1 -111.2509528056
3 ^1A1 -111.2457571422
1 ^3A1 -111.4870312832
2 ^3A1 -111.3648205585
3 ^3A1 -111.3112450860
1 ^1B1 -111.5531839731
2 ^1B1 -111.3160466422
3 ^1B1 -111.2530557663
1 ^3B1 -111.6402301671
2 ^3B1 -111.3525692850
3 ^3B1 -111.3026455698
1 ^1B2 -111.5531839731
2 ^1B2 -111.3160466422
3 ^1B2 -111.2530557663
1 ^3B2 -111.6402301671
2 ^3B2 -111.3525692850
3 ^3B2 -111.3026455698
1 ^1A2 -111.2509490509
2 ^1A2 -111.2476927506
3 ^1A2 -111.0088231054
1 ^3A2 -111.2760124404
2 ^3A2 -111.2589512491
3 ^3A2 -111.0316809594
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 640.648 94.356
Date and time (Linux) : Wed Oct 9 14:40:52 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 41 seconds
Total wall time used in DALTON: 1 minute 34 seconds
Date and time (Linux) : Wed Oct 9 14:40:52 2019
Host name : nazare063.cluster
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