loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8412 lines
353 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 17:25:59 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.34347699 3.41477769 11.39047229
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.488072 -0.581097 -0.167384 -0.067446
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.957764
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0
Virial theorem: -V/T = 1.985073
@ MULPOP Li 0.42; H -0.42;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0
Virial theorem: -V/T = 1.989619
@ MULPOP Li 0.33; H -0.33;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0
Virial theorem: -V/T = 1.989976
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0
Virial theorem: -V/T = 1.989945
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0
Virial theorem: -V/T = 1.989947
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0
Virial theorem: -V/T = 1.989949
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0
Virial theorem: -V/T = 1.989950
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982040406436 3.59D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118
0.19705102 0.23116518 0.28587835 0.38847119 0.44009354
0.59855598 0.72686335 0.78177556 0.83797952 0.93600470
1.15442446 1.33607763 1.71105221 2.79716758 3.71924266
3.95825383 4.65124945
2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
4.45659424
3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114
0.75156306 0.75898949 0.95093566 1.40746346 3.75149596
4.45659424
4 A2 0.23116518 0.72686335 0.78177556 3.71924266
E(LUMO) : 0.00189421 au (symmetry 1)
- E(HOMO) : -0.31005568 au (symmetry 1)
------------------------------------------
gap : 0.31194989 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.183 0.023
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982040406436
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.093151517548
@ Final gradient norm: 0.000000359412
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000
2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000
3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000
4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000
5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000
6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000
7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000
8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211
9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211
10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000
11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817
12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817
13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000
14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234
15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234
16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000
17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000
18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000
19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000
21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000
24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000
2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000
3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000
4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000
5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000
6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000
7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000
8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114
9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114
10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000
11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940
12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940
13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000
14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747
15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747
16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000
17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000
18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000
19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000
20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000
21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000
22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034
23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034
24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
Orbital 8 9 10
1 Li :px -5.8258 -1.7058 1.0597
2 Li :px 1.5701 1.0221 -0.5793
3 Li :px 2.6570 0.6260 -0.3976
4 Li :dxz 0.0585 -1.0657 0.3429
5 Li :dxz 0.0049 0.0523 -0.1955
6 Li :fxxx 0.4289 0.0773 -0.0377
7 Li :fxyy 0.4289 0.0773 -0.0377
8 Li :fxzz 0.4598 -0.6198 0.0492
9 H :px 0.0077 -0.1379 -0.3882
10 H :px -0.0947 1.9107 -0.0006
11 H :dxz 0.0055 -0.0074 0.9788
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000
2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000
3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000
4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000
5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000
6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124
7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041
8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000
9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000
10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000
11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000
Orbital 8 9 10
1 Li :py -5.8258 -1.7058 1.0597
2 Li :py 1.5701 1.0221 -0.5793
3 Li :py 2.6570 0.6260 -0.3976
4 Li :dyz 0.0585 -1.0657 0.3429
5 Li :dyz 0.0049 0.0523 -0.1955
6 Li :fxxy 0.4289 0.0773 -0.0377
7 Li :fyyy 0.4289 0.0773 -0.0377
8 Li :fyzz 0.4598 -0.6198 0.0492
9 H :py 0.0077 -0.1379 -0.3882
10 H :py -0.0947 1.9107 -0.0006
11 H :dyz 0.0055 -0.0074 0.9788
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230
2 Li :dxy 1.1634 0.7880 0.4530 0.0320
3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803
4 H :dxy 0.0023 -0.0069 0.0125 1.0237
Total CPU time used in SIRIUS : 0.25 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4317
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0098858624334071
Iter. 1: Coupled cluster CC2 energy : -8.0098830364700948
Iter. 2: Coupled cluster CC2 energy : -8.0099641170603970
Iter. 3: Coupled cluster CC2 energy : -8.0099680566512035
Iter. 4: Coupled cluster CC2 energy : -8.0099666601165040
Iter. 5: Coupled cluster CC2 energy : -8.0099671704836410
Iter. 6: Coupled cluster CC2 energy : -8.0099672285892733
Iter. 7: Coupled cluster CC2 energy : -8.0099672163417512
Iter. 8: Coupled cluster CC2 energy : -8.0099672174595451
CC2 energy converged to within 0.10D-07 is -8.009967217460
Final 2-norm of the CC vector function: 1.58882136D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total MP2 energy: -8.0098858624
Total CC2 energy: -8.0099672175
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498931291 4.0787995257
2 0.2450333503 6.6676966395
3 0.2654237206 7.2225468402
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.860074088385163
@@ 1 2 -7.764933867150106
@@ 1 3 -7.744543496840013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0773 %
Double Excitation Contribution : 3.9227 %
||T1||/||T2|| : 4.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.905544 |
| 1 1 | 2 1 | 2 | | -0.201231 |
| 1 1 | 3 1 | 3 | | 0.291836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084364 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104537 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.076262 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055362 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196038
Printed all double excitations greater than 0.039611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4481 %
Double Excitation Contribution : 3.5519 %
||T1||/||T2|| : 5.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.882070 |
| 1 1 | 3 1 | 3 | | 0.413228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055563 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.092362 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.063406 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054553 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065894 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8851 %
Double Excitation Contribution : 4.1149 %
||T1||/||T2|| : 4.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.361620 |
| 1 1 | 2 1 | 2 | | -0.353636 |
| 1 1 | 3 1 | 3 | | 0.820611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042076 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.090338 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082412 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069209 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.058144 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313811584 3.5750631802
2 0.2204502467 5.9987563610
3 0.2636118557 7.1732434880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.878586059022152
@@ 1 2 -7.789516970801717
@@ 1 3 -7.746355361749321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4947 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5053 %
||T1||/||T2|| : 14.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.859248 |
| 1 1 | 2 1 | 2 | | -0.358548 |
| 1 1 | 3 1 | 3 | | 0.222328 |
| 1 1 | 4 1 | 4 | | 0.226084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028309 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030309 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.023887 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6726 %
||T1||/||T2|| : 12.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.281606 |
| 1 1 | 2 1 | 2 | | 0.788258 |
| 1 1 | 3 1 | 3 | | 0.441070 |
| 1 1 | 6 1 | 6 | | 0.222351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046246 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017056 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018335 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020390 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.023065 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0158 %
||T1||/||T2|| : 9.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.400696 |
| 1 1 | 2 1 | 2 | | -0.280899 |
| 1 1 | 3 1 | 3 | | 0.816494 |
| 1 1 | 4 1 | 4 | | 0.241001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043633 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030072 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026192 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020335 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042448 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033259 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025778 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020157
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1856075545 5.0506384770
2 0.2707883654 7.3685262517
3 0.3490754533 9.4988262793
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.824359662987202
@@ 2 2 -7.739178852016718
@@ 2 3 -7.660891764112710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4564 %
Double Excitation Contribution : 4.5436 %
||T1||/||T2|| : 4.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.832238 |
| 2 1 | 2 1 | 2 | | 0.485854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6625 %
Double Excitation Contribution : 4.3375 %
||T1||/||T2|| : 4.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.505079 |
| 2 1 | 2 1 | 2 | | 0.812429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2014 %
Double Excitation Contribution : 3.7986 %
||T1||/||T2|| : 5.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672596301 4.5513660576
2 0.2624815672 7.1424867731
3 0.3267539011 8.8914259439
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.842707587353901
@@ 2 2 -7.747485650261368
@@ 2 3 -7.683213316398258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4334 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5666 %
||T1||/||T2|| : 13.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.753541 |
| 2 1 | 2 1 | 2 | | 0.565922 |
| 2 1 | 3 1 | 3 | | 0.280348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9820 %
||T1||/||T2|| : 10.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.640185 |
| 2 1 | 2 1 | 2 | | 0.696364 |
| 2 1 | 3 1 | 3 | | 0.224153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7357 %
||T1||/||T2|| : 11.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.354189 |
| 2 1 | 3 1 | 3 | | 0.916436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017154
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1856075545 5.0506384770
2 0.2707883654 7.3685262517
3 0.3490754533 9.4988262793
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.824359662987202
@@ 3 2 -7.739178852016717
@@ 3 3 -7.660891764112711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4564 %
Double Excitation Contribution : 4.5436 %
||T1||/||T2|| : 4.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.832238 |
| 3 1 | 2 1 | 2 | | 0.485854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6625 %
Double Excitation Contribution : 4.3375 %
||T1||/||T2|| : 4.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.505079 |
| 3 1 | 2 1 | 2 | | 0.812429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2014 %
Double Excitation Contribution : 3.7986 %
||T1||/||T2|| : 5.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672596301 4.5513660576
2 0.2624815672 7.1424867731
3 0.3267539011 8.8914259439
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.842707587353901
@@ 3 2 -7.747485650261368
@@ 3 3 -7.683213316398259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4334 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5666 %
||T1||/||T2|| : 13.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.753541 |
| 3 1 | 2 1 | 2 | | 0.565922 |
| 3 1 | 3 1 | 3 | | 0.280348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9820 %
||T1||/||T2|| : 10.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.640185 |
| 3 1 | 2 1 | 2 | | 0.696364 |
| 3 1 | 3 1 | 3 | | 0.224153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7357 %
||T1||/||T2|| : 11.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.354189 |
| 3 1 | 3 1 | 3 | | 0.916436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440231074 9.3613449535
2 0.6911375302 18.8068088759
3 0.7764894654 21.1293531775
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.665944110025185
@@ 4 2 -7.318829687270285
@@ 4 3 -7.233477752077270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5355 %
Double Excitation Contribution : 4.4645 %
||T1||/||T2|| : 4.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.086576 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.095450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.088616 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.062645 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.073815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0657 %
Double Excitation Contribution : 99.9343 %
||T1||/||T2|| : 0.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.025218 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005126
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6076 %
Double Excitation Contribution : 76.3924 %
||T1||/||T2|| : 0.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.347965 |
| 4 1 | 3 1 | 3 | | 0.332401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.609411 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.609406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.097175
Printed all double excitations greater than 0.174805
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3446231214 9.3776721635
2 0.6909024691 18.8004125373
3 0.7789437244 21.1961369617
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.665344096080597
@@ 4 2 -7.319064748394623
@@ 4 3 -7.231023493090788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2153 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7847 %
||T1||/||T2|| : 11.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.991981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.036673 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043267 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.035880 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.030805 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0388 %
Double Excitation Contribution (+/-): 0.0000 % / 77.9612 %
||T1||/||T2|| : 0.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.325897 |
| 4 1 | 3 1 | 3 | | 0.336816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.623693 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.623670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.093891
Printed all double excitations greater than 0.176591
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0099672174595451
Iter. 1: Coupled cluster CCSD energy : -8.0153723015240992
Iter. 2: Coupled cluster CCSD energy : -8.0180046859326293
Iter. 3: Coupled cluster CCSD energy : -8.0180747216044761
Iter. 4: Coupled cluster CCSD energy : -8.0181145944827446
Iter. 5: Coupled cluster CCSD energy : -8.0181141158973741
Iter. 6: Coupled cluster CCSD energy : -8.0181142705953583
Iter. 7: Coupled cluster CCSD energy : -8.0181158620882460
Iter. 8: Coupled cluster CCSD energy : -8.0181163213239266
Iter. 9: Coupled cluster CCSD energy : -8.0181162170532083
Iter. 10: Coupled cluster CCSD energy : -8.0181161732480657
Iter. 11: Coupled cluster CCSD energy : -8.0181161661521188
CCSD energy converged to within 0.10D-07 is -8.018116166152
Final 2-norm of the CC vector function: 6.58261051D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0099672175
Total CCSD energy: -8.0181161662
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413082700 3.8451936274
2 0.2371665268 6.4536294820
3 0.2596575869 7.0656423589
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876807896139518
@@ 1 2 -7.780949639370252
@@ 1 3 -7.758458579299772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876719 |
| 1 1 | 2 1 | 2 | | -0.207892 |
| 1 1 | 3 1 | 3 | | 0.287579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9714 %
Double Excitation Contribution : 8.0286 %
||T1||/||T2|| : 3.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.851813 |
| 1 1 | 3 1 | 3 | | 0.419036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9856 %
Double Excitation Contribution : 8.0144 %
||T1||/||T2|| : 3.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.369721 |
| 1 1 | 2 1 | 2 | | -0.354826 |
| 1 1 | 3 1 | 3 | | 0.791736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056620
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284262342 3.4946556028
2 0.2171211131 5.9081660286
3 0.2579691435 7.0196974794
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889689931903994
@@ 1 2 -7.800995053055439
@@ 1 3 -7.760147022604503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
||T1||/||T2|| : 8.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866111 |
| 1 1 | 2 1 | 2 | | -0.335672 |
| 1 1 | 3 1 | 3 | | 0.239217 |
| 1 1 | 4 1 | 4 | | 0.211001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
||T1||/||T2|| : 7.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.226876 |
| 1 1 | 2 1 | 2 | | 0.801692 |
| 1 1 | 3 1 | 3 | | 0.444215 |
| 1 1 | 6 1 | 6 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8795 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
||T1||/||T2|| : 6.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.404085 |
| 1 1 | 2 1 | 2 | | -0.302249 |
| 1 1 | 3 1 | 3 | | 0.805886 |
| 1 1 | 4 1 | 4 | | 0.224407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772522028 4.8232777929
2 0.2642560599 7.1907731759
3 0.3400199383 9.2524131789
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840863963335940
@@ 2 2 -7.753860106245915
@@ 2 3 -7.678096227897559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800315 |
| 2 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.515623 |
| 2 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620111525 4.4085477175
2 0.2573372415 7.0025025498
3 0.3205133289 8.7216113380
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856105013632140
@@ 2 2 -7.760778924657960
@@ 2 3 -7.697602837219041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754096 |
| 2 1 | 2 1 | 2 | | 0.563121 |
| 2 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.629555 |
| 2 1 | 2 1 | 2 | | 0.702392 |
| 2 1 | 3 1 | 3 | | 0.209445 |
| 2 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.324790 |
| 2 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772522028 4.8232777929
2 0.2642560599 7.1907731759
3 0.3400199383 9.2524131789
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840863963335939
@@ 3 2 -7.753860106245916
@@ 3 3 -7.678096227897558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800315 |
| 3 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.515623 |
| 3 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620111525 4.4085477175
2 0.2573372415 7.0025025498
3 0.3205133289 8.7216113380
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856105013632140
@@ 3 2 -7.760778924657960
@@ 3 3 -7.697602837219041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754096 |
| 3 1 | 2 1 | 2 | | 0.563121 |
| 3 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.629555 |
| 3 1 | 2 1 | 2 | | 0.702392 |
| 3 1 | 3 1 | 3 | | 0.209445 |
| 3 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.324790 |
| 3 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3362256326 9.1491648688
2 0.5821469041 15.8410230738
3 0.7032109714 19.1353439221
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681890533593695
@@ 4 2 -7.435969262061863
@@ 4 3 -7.314905194801341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0024 %
Double Excitation Contribution : 8.9976 %
||T1||/||T2|| : 3.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7203 %
Double Excitation Contribution : 98.2797 %
||T1||/||T2|| : 0.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.038661 |
| 4 1 | 3 1 | 3 | | -0.123534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8983
Printed all single excitations greater than 0.026232
Printed all double excitations greater than 0.198272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9943 %
Double Excitation Contribution : 95.0057 %
||T1||/||T2|| : 0.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.075193 |
| 4 1 | 3 1 | 3 | | 0.207874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8377
Printed all single excitations greater than 0.044696
Printed all double excitations greater than 0.194942
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3361133279 9.1461089023
2 0.5744896797 15.6326593977
3 0.6863852789 18.6774935405
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.682002838300003
@@ 4 2 -7.443626486500648
@@ 4 3 -7.331730887242687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
||T1||/||T2|| : 6.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.369749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6565 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
||T1||/||T2|| : 0.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.019040 |
| 4 1 | 2 1 | 2 | | 0.056031 |
| 4 1 | 3 1 | 3 | | 0.055322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.016204
Printed all double excitations greater than 0.199342
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0181161661521188
Iter. 1: Coupled cluster CC3 energy : -8.0181161733010136
CC3 energy converged to within 0.10D-07 is -8.018116173301
Final 2-norm of the CC vector function: 2.23252598D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0181161662
Total CC3 energy: -8.0181161733
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.259658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413082812 3.8451939330
2 0.2371665259 6.4536294582
3 0.2596575900 7.0656424434
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876807892057973
@@ 1 2 -7.780949647395140
@@ 1 3 -7.758458583342470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876719 |
| 1 1 | 2 1 | 2 | | -0.207892 |
| 1 1 | 3 1 | 3 | | 0.287579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9714 %
Double Excitation Contribution : 8.0286 %
||T1||/||T2|| : 3.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.851813 |
| 1 1 | 3 1 | 3 | | 0.419036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9856 %
Double Excitation Contribution : 8.0144 %
||T1||/||T2|| : 3.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.369721 |
| 1 1 | 2 1 | 2 | | -0.354826 |
| 1 1 | 3 1 | 3 | | 0.791736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056620
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= 0.259658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141308 3.845194
2 0.237167 6.453629
3 0.259658 7.065642
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.758458583342470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876719 |
| 1 1 | 2 1 | 2 | | -0.207892 |
| 1 1 | 3 1 | 3 | | 0.287579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9714 %
Double Excitation Contribution : 8.0286 %
||T1||/||T2|| : 3.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.851813 |
| 1 1 | 3 1 | 3 | | 0.419036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9856 %
Double Excitation Contribution : 8.0144 %
||T1||/||T2|| : 3.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.369721 |
| 1 1 | 2 1 | 2 | | -0.354826 |
| 1 1 | 3 1 | 3 | | 0.791736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056620
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= 0.237167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141308 3.845194
2 0.237167 6.453629
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.780949647395141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876719 |
| 1 1 | 2 1 | 2 | | -0.207892 |
| 1 1 | 3 1 | 3 | | 0.287579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9714 %
Double Excitation Contribution : 8.0286 %
||T1||/||T2|| : 3.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.851813 |
| 1 1 | 3 1 | 3 | | 0.419036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056669
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141308 3.845194
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.876807892057972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.876719 |
| 1 1 | 2 1 | 2 | | -0.207892 |
| 1 1 | 3 1 | 3 | | 0.287579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.257969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284262298 3.4946554829
2 0.2171211228 5.9081662916
3 0.2579691473 7.0196975828
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889689943458833
@@ 1 2 -7.800995050537225
@@ 1 3 -7.760147025952201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
||T1||/||T2|| : 8.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866111 |
| 1 1 | 2 1 | 2 | | -0.335672 |
| 1 1 | 3 1 | 3 | | 0.239217 |
| 1 1 | 4 1 | 4 | | 0.211001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
||T1||/||T2|| : 7.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.226877 |
| 1 1 | 2 1 | 2 | | 0.801692 |
| 1 1 | 3 1 | 3 | | 0.444215 |
| 1 1 | 6 1 | 6 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8795 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
||T1||/||T2|| : 6.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.404085 |
| 1 1 | 2 1 | 2 | | -0.302249 |
| 1 1 | 3 1 | 3 | | 0.805886 |
| 1 1 | 4 1 | 4 | | 0.224407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
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= 0.257969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128426 3.494655
2 0.217121 5.908166
3 0.257969 7.019698
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.760147025952201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
||T1||/||T2|| : 8.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866111 |
| 1 1 | 2 1 | 2 | | -0.335672 |
| 1 1 | 3 1 | 3 | | 0.239217 |
| 1 1 | 4 1 | 4 | | 0.211001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
||T1||/||T2|| : 7.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.226877 |
| 1 1 | 2 1 | 2 | | 0.801692 |
| 1 1 | 3 1 | 3 | | 0.444215 |
| 1 1 | 6 1 | 6 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8795 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1205 %
||T1||/||T2|| : 6.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.404085 |
| 1 1 | 2 1 | 2 | | -0.302249 |
| 1 1 | 3 1 | 3 | | 0.805886 |
| 1 1 | 4 1 | 4 | | 0.224407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
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= 0.217121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128426 3.494655
2 0.217121 5.908166
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.800995050537225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
||T1||/||T2|| : 8.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866111 |
| 1 1 | 2 1 | 2 | | -0.335672 |
| 1 1 | 3 1 | 3 | | 0.239217 |
| 1 1 | 4 1 | 4 | | 0.211001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5441 %
||T1||/||T2|| : 7.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.226877 |
| 1 1 | 2 1 | 2 | | 0.801692 |
| 1 1 | 3 1 | 3 | | 0.444215 |
| 1 1 | 6 1 | 6 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128426 3.494655
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.889689943458833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2637 %
||T1||/||T2|| : 8.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866111 |
| 1 1 | 2 1 | 2 | | -0.335672 |
| 1 1 | 3 1 | 3 | | 0.239217 |
| 1 1 | 4 1 | 4 | | 0.211001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.340020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772522053 4.8232778608
2 0.2642560623 7.1907732407
3 0.3400199397 9.2524132192
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840863967987490
@@ 2 2 -7.753860111013234
@@ 2 3 -7.678096233563598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800315 |
| 2 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.515623 |
| 2 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
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= 0.340020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
2 0.264256 7.190773
3 0.340020 9.252413
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.678096233563599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800315 |
| 2 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.515623 |
| 2 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
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= 0.264256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
2 0.264256 7.190773
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.753860111013234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800315 |
| 2 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.515623 |
| 2 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.840863967987490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800315 |
| 2 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.320513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620111567 4.4085478302
2 0.2573372452 7.0025026519
3 0.3205133346 8.7216114910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856105016640918
@@ 2 2 -7.760778928055779
@@ 2 3 -7.697602838744982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754096 |
| 2 1 | 2 1 | 2 | | 0.563121 |
| 2 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.629555 |
| 2 1 | 2 1 | 2 | | 0.702392 |
| 2 1 | 3 1 | 3 | | 0.209445 |
| 2 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.324790 |
| 2 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
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= 0.320513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
2 0.257337 7.002503
3 0.320513 8.721611
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.697602838744982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754096 |
| 2 1 | 2 1 | 2 | | 0.563121 |
| 2 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.629555 |
| 2 1 | 2 1 | 2 | | 0.702392 |
| 2 1 | 3 1 | 3 | | 0.209445 |
| 2 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.324790 |
| 2 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
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= 0.257337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
2 0.257337 7.002503
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.760778928055779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754096 |
| 2 1 | 2 1 | 2 | | 0.563121 |
| 2 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.629555 |
| 2 1 | 2 1 | 2 | | 0.702392 |
| 2 1 | 3 1 | 3 | | 0.209445 |
| 2 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.856105016640918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754096 |
| 2 1 | 2 1 | 2 | | 0.563121 |
| 2 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.340020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772522053 4.8232778608
2 0.2642560623 7.1907732407
3 0.3400199397 9.2524132192
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840863967987489
@@ 3 2 -7.753860111013234
@@ 3 3 -7.678096233563599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800315 |
| 3 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.515623 |
| 3 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
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= 0.340020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
2 0.264256 7.190773
3 0.340020 9.252413
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.678096233563599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800315 |
| 3 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.515623 |
| 3 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2523 %
Double Excitation Contribution : 8.7477 %
||T1||/||T2|| : 3.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
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= 0.264256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
2 0.264256 7.190773
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.753860111013234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800315 |
| 3 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4304 %
Double Excitation Contribution : 8.5696 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.515623 |
| 3 1 | 2 1 | 2 | | 0.779039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823278
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.840863967987489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7009 %
Double Excitation Contribution : 9.2991 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800315 |
| 3 1 | 2 1 | 2 | | 0.487553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.320513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620111567 4.4085478302
2 0.2573372452 7.0025026519
3 0.3205133346 8.7216114910
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856105016640918
@@ 3 2 -7.760778928055779
@@ 3 3 -7.697602838744983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754096 |
| 3 1 | 2 1 | 2 | | 0.563121 |
| 3 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.629555 |
| 3 1 | 2 1 | 2 | | 0.702392 |
| 3 1 | 3 1 | 3 | | 0.209445 |
| 3 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.324790 |
| 3 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
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= 0.320513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
2 0.257337 7.002503
3 0.320513 8.721611
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.697602838744983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754096 |
| 3 1 | 2 1 | 2 | | 0.563121 |
| 3 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.629555 |
| 3 1 | 2 1 | 2 | | 0.702392 |
| 3 1 | 3 1 | 3 | | 0.209445 |
| 3 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8990 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.324790 |
| 3 1 | 3 1 | 3 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
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= 0.257337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
2 0.257337 7.002503
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.760778928055779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754096 |
| 3 1 | 2 1 | 2 | | 0.563121 |
| 3 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0472 %
||T1||/||T2|| : 6.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.629555 |
| 3 1 | 2 1 | 2 | | 0.702392 |
| 3 1 | 3 1 | 3 | | 0.209445 |
| 3 1 | 4 1 | 4 | | -0.199609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162011 4.408548
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.856105016640917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6626 %
||T1||/||T2|| : 7.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754096 |
| 3 1 | 2 1 | 2 | | 0.563121 |
| 3 1 | 3 1 | 3 | | 0.267793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.703211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3362256349 9.1491649313
2 0.5821469112 15.8410232665
3 0.7032109783 19.1353441102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681890538444606
@@ 4 2 -7.435969262130582
@@ 4 3 -7.314905195036822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0024 %
Double Excitation Contribution : 8.9976 %
||T1||/||T2|| : 3.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7203 %
Double Excitation Contribution : 98.2797 %
||T1||/||T2|| : 0.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.038661 |
| 4 1 | 3 1 | 3 | | -0.123534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8983
Printed all single excitations greater than 0.026232
Printed all double excitations greater than 0.198272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9943 %
Double Excitation Contribution : 95.0057 %
||T1||/||T2|| : 0.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.075193 |
| 4 1 | 3 1 | 3 | | 0.207874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8377
Printed all single excitations greater than 0.044696
Printed all double excitations greater than 0.194942
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336226 9.149165
2 0.582147 15.841023
3 0.703211 19.135344
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.314905195036822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0024 %
Double Excitation Contribution : 8.9976 %
||T1||/||T2|| : 3.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7203 %
Double Excitation Contribution : 98.2797 %
||T1||/||T2|| : 0.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.038661 |
| 4 1 | 3 1 | 3 | | -0.123534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8983
Printed all single excitations greater than 0.026232
Printed all double excitations greater than 0.198272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9943 %
Double Excitation Contribution : 95.0057 %
||T1||/||T2|| : 0.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.075193 |
| 4 1 | 3 1 | 3 | | 0.207874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8377
Printed all single excitations greater than 0.044696
Printed all double excitations greater than 0.194942
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= 0.582147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336226 9.149165
2 0.582147 15.841023
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.435969262130583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0024 %
Double Excitation Contribution : 8.9976 %
||T1||/||T2|| : 3.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7203 %
Double Excitation Contribution : 98.2797 %
||T1||/||T2|| : 0.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.038661 |
| 4 1 | 3 1 | 3 | | -0.123534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8983
Printed all single excitations greater than 0.026232
Printed all double excitations greater than 0.198272
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336226 9.149165
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.681890538444606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0024 %
Double Excitation Contribution : 8.9976 %
||T1||/||T2|| : 3.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.686385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3361133323 9.1461090237
2 0.5744896868 15.6326595922
3 0.6863852861 18.6774937352
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.682002840985222
@@ 4 2 -7.443626486500650
@@ 4 3 -7.331730887236793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
||T1||/||T2|| : 6.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.369749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6565 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
||T1||/||T2|| : 0.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.019040 |
| 4 1 | 2 1 | 2 | | 0.056031 |
| 4 1 | 3 1 | 3 | | 0.055322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.016204
Printed all double excitations greater than 0.199342
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= 0.686385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336113 9.146109
2 0.574490 15.632660
3 0.686385 18.677494
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.331730887236793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
||T1||/||T2|| : 6.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.369749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6565 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3435 %
||T1||/||T2|| : 0.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.019040 |
| 4 1 | 2 1 | 2 | | 0.056031 |
| 4 1 | 3 1 | 3 | | 0.055322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.016204
Printed all double excitations greater than 0.199342
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= 0.574490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336113 9.146109
2 0.574490 15.632660
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.443626486500650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
||T1||/||T2|| : 6.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.369749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336113 9.146109
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.682002840985222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1329 %
||T1||/||T2|| : 6.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029209
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9820404064
Total MP2 energy: -8.0098858624
Total CC2 energy: -8.0099672175
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1498931 | 4.07880 | 32897.739 | 96.08 |
| ^1A1 | 2 | 0.2450334 | 6.66770 | 53778.604 | 96.45 |
| ^1A1 | 3 | 0.2654237 | 7.22255 | 58253.773 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1313812 | 3.57506 | 28834.831 | 99.49 |
| ^3A1 | 2 | 0.2204502 | 5.99876 | 48383.236 | 99.33 |
| ^3A1 | 3 | 0.2636119 | 7.17324 | 57856.114 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 |
| ^1B1 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 |
| ^1B1 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 |
| ^3B1 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 |
| ^3B1 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 |
| ^1B2 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 |
| ^1B2 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 |
| ^3B2 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 |
| ^3B2 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3440231 | 9.36134 | 75504.344 | 95.54 |
| ^1A2 | 2 | 0.6911375 | 18.80681 | 151687.153 | 0.07 |
| ^1A2 | 3 | 0.7764895 | 21.12935 | 170419.738 | 23.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3446231 | 9.37767 | 75636.032 | 99.22 |
| ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 |
| ^3A2 | 3 | 0.7789437 | 21.19614 | 170958.385 | 22.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8600740884
2 ^1A1 -7.7649338672
3 ^1A1 -7.7445434968
1 ^3A1 -7.8785860590
2 ^3A1 -7.7895169708
3 ^3A1 -7.7463553617
1 ^1B1 -7.8243596630
2 ^1B1 -7.7391788520
3 ^1B1 -7.6608917641
1 ^3B1 -7.8427075874
2 ^3B1 -7.7474856503
3 ^3B1 -7.6832133164
1 ^1B2 -7.8243596630
2 ^1B2 -7.7391788520
3 ^1B2 -7.6608917641
1 ^3B2 -7.8427075874
2 ^3B2 -7.7474856503
3 ^3B2 -7.6832133164
1 ^1A2 -7.6659441100
2 ^1A2 -7.3188296873
3 ^1A2 -7.2334777521
1 ^3A2 -7.6653440961
2 ^3A2 -7.3190647484
3 ^3A2 -7.2310234931
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0099672175
Total CCSD energy: -8.0181161662
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.580 | 91.09 |
| ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.036 | 91.97 |
| ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.300 | 98.74 |
| ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.576 | 98.46 |
| ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.682 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
| ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
| ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 |
| ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 |
| ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
| ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
| ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 |
| ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 |
| ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.996 | 91.00 |
| ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.476 | 1.72 |
| ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.967 | 4.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.348 | 97.87 |
| ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.910 | 0.00 |
| ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.155 | 0.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8768078961
2 ^1A1 -7.7809496394
3 ^1A1 -7.7584585793
1 ^3A1 -7.8896899319
2 ^3A1 -7.8009950531
3 ^3A1 -7.7601470226
1 ^1B1 -7.8408639633
2 ^1B1 -7.7538601062
3 ^1B1 -7.6780962279
1 ^3B1 -7.8561050136
2 ^3B1 -7.7607789247
3 ^3B1 -7.6976028372
1 ^1B2 -7.8408639633
2 ^1B2 -7.7538601062
3 ^1B2 -7.6780962279
1 ^3B2 -7.8561050136
2 ^3B2 -7.7607789247
3 ^3B2 -7.6976028372
1 ^1A2 -7.6818905336
2 ^1A2 -7.4359692621
3 ^1A2 -7.3149051948
1 ^3A2 -7.6820028383
2 ^3A2 -7.4436264865
3 ^3A2 -7.3317308872
Total SCF energy: -7.9820404064
Total RSTAR energy: -8.0181161662
Total CC3 energy: -8.0181161733
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.583 | 91.09 |
| ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.035 | 91.97 |
| ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.299 | 98.74 |
| ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.578 | 98.46 |
| ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.683 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
| ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
| ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 |
| ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 |
| ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 |
| ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 |
| ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 |
| ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 |
| ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.997 | 91.00 |
| ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.478 | 1.72 |
| ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.969 | 4.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.349 | 97.87 |
| ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.911 | 0.00 |
| ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.156 | 0.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8768078921
2 ^1A1 -7.7809496474
3 ^1A1 -7.7584585833
1 ^3A1 -7.8896899435
2 ^3A1 -7.8009950505
3 ^3A1 -7.7601470260
1 ^1B1 -7.8408639680
2 ^1B1 -7.7538601110
3 ^1B1 -7.6780962336
1 ^3B1 -7.8561050166
2 ^3B1 -7.7607789281
3 ^3B1 -7.6976028387
1 ^1B2 -7.8408639680
2 ^1B2 -7.7538601110
3 ^1B2 -7.6780962336
1 ^3B2 -7.8561050166
2 ^3B2 -7.7607789281
3 ^3B2 -7.6976028387
1 ^1A2 -7.6818905384
2 ^1A2 -7.4359692621
3 ^1A2 -7.3149051950
1 ^3A2 -7.6820028410
2 ^3A2 -7.4436264865
3 ^3A2 -7.3317308872
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 271.874 42.102
Date and time (Linux) : Wed Oct 9 17:26:41 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 32 seconds
Total wall time used in DALTON: 42.22 seconds
Date and time (Linux) : Wed Oct 9 17:26:41 2019
Host name : nazare065.cluster
Reference in New Issue View Git Blame Copy Permalink