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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare079.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 2.000
*******************************************************************
*********** 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 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688
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 0.26 seconds
Total CPU time used in HERMIT: 0.28 seconds
Total wall time used in HERMIT: 0.08 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
-2.513478 -0.562599 -0.161722 -0.066201
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 17:25:51 2019
Host name : nazare079.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 -7.87952617385 7.46D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.922041
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90898584252 1.50D-01 -2.95D-02 2 0 0 0
Virial theorem: -V/T = 1.947904
@ MULPOP Li 0.17; H -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.91200541842 3.63D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.951244
@ MULPOP Li 0.06; H -0.06;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.91243286700 9.85D-03 -4.27D-04 2 0 0 0
Virial theorem: -V/T = 1.951851
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 5 -7.91248755263 1.99D-03 -5.47D-05 2 0 0 0
Virial theorem: -V/T = 1.952000
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 6 -7.91249005149 3.18D-04 -2.50D-06 2 0 0 0
Virial theorem: -V/T = 1.952047
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 7 -7.91249010270 2.55D-05 -5.12D-08 2 0 0 0
Virial theorem: -V/T = 1.952057
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 8 -7.91249010290 2.96D-06 -1.95D-10 2 0 0 0
Virial theorem: -V/T = 1.952057
@ MULPOP Li 0.05; H -0.05;
-----------------------------------------------------------------------------
@ 9 -7.91249010290 4.65D-07 -3.33D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.912490102900 4.65D-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 -2.42239347 -0.32181924 0.00633603 0.06607455 0.10861290
0.20734779 0.23532865 0.25690778 0.38742843 0.51756420
0.63795635 0.73566650 0.78708708 0.79647621 1.03281654
1.33602054 1.45336008 1.93076674 2.82539316 3.76770856
4.24993706 4.75855231
2 B1 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678
0.73181058 0.76735663 0.95520039 1.60304307 3.75952408
4.64094737
3 B2 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678
0.73181058 0.76735663 0.95520039 1.60304307 3.75952408
4.64094737
4 A2 0.23532865 0.73566650 0.78708708 3.76770856
E(LUMO) : 0.00633603 au (symmetry 1)
- E(HOMO) : -0.32181924 au (symmetry 1)
------------------------------------------
gap : 0.32815526 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.180 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.912490102900
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.412490102900
@ Final gradient norm: 0.000000464836
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare079.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 0.9888 -0.0106 -0.0270 0.0074 0.0556 -0.0901 -0.0000
2 Li :s -0.0333 1.0339 0.1118 0.0364 0.9094 -0.6816 -0.0000
3 Li :s -0.0314 -0.1618 -0.2944 1.5631 0.9536 0.1658 0.0000
4 Li :s 0.0153 -0.4504 1.1490 -1.0079 -2.8622 0.9826 -0.0000
5 Li :pz -0.1311 1.1661 -0.3333 0.4258 -0.8811 0.3009 0.0000
6 Li :pz 0.0645 -0.5075 0.1386 1.3195 -0.3281 -0.6985 -0.0000
7 Li :pz 0.0511 -0.4454 -0.4196 -1.5876 0.7752 0.2777 -0.0000
8 Li :dxx 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 0.1250
9 Li :dyy 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 -0.1250
10 Li :dzz -0.0017 0.0272 0.0199 -0.0358 -0.1015 -0.0421 -0.0000
11 Li :dxx 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 -0.5840
12 Li :dyy 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 0.5840
13 Li :dzz 0.0044 -0.0140 -0.0189 0.3031 0.4326 0.6444 0.0000
14 Li :fxxz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 0.0238
15 Li :fyyz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 -0.0238
16 Li :fzzz 0.0007 0.0022 0.0018 0.0124 0.0167 0.0961 0.0000
17 H :s 0.0375 0.8577 -0.1161 0.0811 -0.0617 0.2829 -0.0000
18 H :s 0.0175 -0.2169 0.0032 0.2331 0.2488 0.0622 -0.0000
19 H :s -0.0030 -0.1422 -0.1455 -1.6126 0.0223 -1.1858 -0.0000
21 H :pz -0.0065 -0.0121 0.0062 -0.0190 -0.0730 -0.1257 0.0000
24 H :dzz -0.0001 0.0070 -0.0005 -0.0079 -0.0010 0.0159 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0355 0.1181 -0.1306 0.1332 -0.0000
2 Li :s -0.2158 -0.5706 -0.3266 0.4686 -0.0000
3 Li :s 6.4476 0.5939 9.6528 2.7895 0.0000
4 Li :s -0.5350 -1.8237 0.2734 -0.6157 0.0000
5 Li :pz -0.3639 -0.0830 4.4406 1.8358 0.0000
6 Li :pz 4.6826 -0.1645 1.0050 0.6714 -0.0000
7 Li :pz -0.9319 0.1618 -2.0010 -1.0241 -0.0000
8 Li :dxx 0.0917 -0.0744 0.2406 -0.5189 0.6059
9 Li :dyy 0.0917 -0.0744 0.2406 -0.5189 -0.6059
10 Li :dzz -0.1043 -0.4095 -0.0810 0.3853 -0.0000
11 Li :dxx -0.3523 0.6974 -0.6874 0.1893 -0.3888
12 Li :dyy -0.3523 0.6974 -0.6874 0.1893 0.3888
13 Li :dzz 1.2552 1.0268 1.2052 -0.1196 0.0000
14 Li :fxxz 0.0671 0.1309 0.4237 -0.0457 -0.2798
15 Li :fyyz 0.0671 0.1309 0.4237 -0.0457 0.2798
16 Li :fzzz 0.0942 0.0865 0.3451 -0.1518 0.0000
17 H :s -0.6939 -0.3806 -0.3392 0.0831 -0.0000
18 H :s 1.1078 0.9104 1.5819 0.7082 0.0000
19 H :s -7.7434 -0.9190 -12.6650 -3.2016 -0.0000
20 H :pz 0.0029 0.0181 -0.0241 -0.0276 -0.0000
21 H :pz -0.0303 -0.1843 -0.1015 0.3280 0.0000
22 H :dxx -0.0339 -0.0194 -0.0405 -0.0431 0.0038
23 H :dyy -0.0339 -0.0194 -0.0405 -0.0431 -0.0038
24 H :dzz -0.0363 -0.0129 -0.0440 -0.0555 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000
2 Li :px -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000
3 Li :px 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000
4 Li :dxz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000
5 Li :dxz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 0.0000
6 Li :fxxx 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041
7 Li :fxyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124
8 Li :fxzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000
9 H :px 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000
10 H :px -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000
11 H :dxz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000
Orbital 8 9 10
1 Li :px -5.4946 -5.9423 2.2339
2 Li :px 1.3877 3.3049 -0.9822
3 Li :px 2.5318 2.2314 -0.9082
4 Li :dxz 0.1500 -1.6974 0.2353
5 Li :dxz -0.0232 0.3418 -0.1726
6 Li :fxxx 0.4242 0.1497 -0.0867
7 Li :fxyy 0.4242 0.1497 -0.0867
8 Li :fxzz 0.4684 -0.5503 -0.1218
9 H :px 0.0154 -0.1410 -0.3884
10 H :px -0.1927 2.5419 0.0609
11 H :dxz -0.0096 -0.0206 1.0070
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000
2 Li :py -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000
3 Li :py 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000
4 Li :dyz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000
5 Li :dyz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 -0.0000
6 Li :fxxy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124
7 Li :fyyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041
8 Li :fyzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000
9 H :py 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000
10 H :py -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000
11 H :dyz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000
Orbital 8 9 10
1 Li :py -5.4946 -5.9423 2.2339
2 Li :py 1.3877 3.3049 -0.9822
3 Li :py 2.5318 2.2314 -0.9082
4 Li :dyz 0.1500 -1.6974 0.2353
5 Li :dyz -0.0232 0.3418 -0.1726
6 Li :fxxy 0.4242 0.1497 -0.0867
7 Li :fyyy 0.4242 0.1497 -0.0867
8 Li :fyzz 0.4684 -0.5503 -0.1218
9 H :py 0.0154 -0.1410 -0.3884
10 H :py -0.1927 2.5419 0.0609
11 H :dyz -0.0096 -0.0206 1.0070
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2500 -1.2118 -0.8097 -0.2398
2 Li :dxy 1.1681 0.7777 0.4618 0.0985
3 Li :fxyz -0.0476 0.5595 -0.8349 -0.2192
4 H :dxy 0.0065 -0.0076 0.0280 1.0463
Total CPU time used in SIRIUS : 0.24 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare079.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 -2.4224
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 : -7.9414036013580436
Iter. 1: Coupled cluster CC2 energy : -7.9414016955797528
Iter. 2: Coupled cluster CC2 energy : -7.9414602947343331
Iter. 3: Coupled cluster CC2 energy : -7.9414623365163166
Iter. 4: Coupled cluster CC2 energy : -7.9414613590785716
Iter. 5: Coupled cluster CC2 energy : -7.9414617401884406
Iter. 6: Coupled cluster CC2 energy : -7.9414617527002145
Iter. 7: Coupled cluster CC2 energy : -7.9414617483237286
CC2 energy converged to within 0.10D-07 is -7.941461748324
Final 2-norm of the CC vector function: 1.15566493D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total MP2 energy: -7.9414036014
Total CC2 energy: -7.9414617483
+--------------------------------------------+
! 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 0.1550849963 4.2200774203
2 0.2505169723 6.8169135839
3 0.2730007345 7.4287278774
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.786376751996626
@@ 1 2 -7.690944776041748
@@ 1 3 -7.668461013776241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4656 %
Double Excitation Contribution : 3.5344 %
||T1||/||T2|| : 5.2243
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 | | 0.884751 |
| 1 1 | 2 1 | 2 | | -0.205271 |
| 1 1 | 3 1 | 3 | | 0.344405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071497 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.092462 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.071544 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066794 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.059927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196434
Printed all double excitations greater than 0.037600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1988 %
Double Excitation Contribution : 3.8012 %
||T1||/||T2|| : 5.0307
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 | | 0.905780 |
| 1 1 | 3 1 | 3 | | 0.336988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054773 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093339 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.048155 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057627 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092977 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9706 %
Double Excitation Contribution : 4.0294 %
||T1||/||T2|| : 4.8803
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 | | -0.407940 |
| 1 1 | 2 1 | 2 | | -0.264500 |
| 1 1 | 3 1 | 3 | | 0.827710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.044902 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077442 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.043126 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078747 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.066129 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.071611 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.060377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040147
--------------------------
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 0.1363656279 3.7106974945
2 0.2267724023 6.1707909664
3 0.2723689203 7.4115353372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.805096120399130
@@ 1 2 -7.714689346051812
@@ 1 3 -7.669092828021693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5137 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4863 %
||T1||/||T2|| : 14.3044
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 | | 0.836356 |
| 1 1 | 2 1 | 2 | | -0.359768 |
| 1 1 | 3 1 | 3 | | 0.281487 |
| 1 1 | 4 1 | 4 | | -0.209089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027650 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028727 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014370 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7055 %
||T1||/||T2|| : 11.8639
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 | | 0.300291 |
| 1 1 | 2 1 | 2 | | 0.790066 |
| 1 1 | 3 1 | 3 | | 0.381758 |
| 1 1 | 6 1 | 6 | | -0.305122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045210 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017394 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019427 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022281 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029083 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9810 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0190 %
||T1||/||T2|| : 9.8559
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 | | -0.431308 |
| 1 1 | 2 1 | 2 | | -0.214561 |
| 1 1 | 3 1 | 3 | | 0.839072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039470 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029577 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024305 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027440 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040130 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032345 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034068 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
*******************************************************************************
--------------------------
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 0.1928017909 5.2464036093
2 0.2788716661 7.5884840509
3 0.3574651433 9.7271213564
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.748659957395770
@@ 2 2 -7.662590082244885
@@ 2 3 -7.583996605008015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6841 %
Double Excitation Contribution : 4.3159 %
||T1||/||T2|| : 4.7085
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 | | 0.807752 |
| 2 1 | 2 1 | 2 | | -0.524863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073359 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083326 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070023 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071295 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058838 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046902 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043779 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7416 %
Double Excitation Contribution : 4.2584 %
||T1||/||T2|| : 4.7416
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 | | 0.543705 |
| 2 1 | 2 1 | 2 | | 0.783477 |
| 2 1 | 4 1 | 4 | | 0.205999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052286 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071625 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.060592 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062500 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.069606 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.066545 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063852 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1584 %
Double Excitation Contribution : 3.8416 %
||T1||/||T2|| : 5.0031
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 | | 0.966317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.059955 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083943 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064546 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094466 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043215 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
*******************************************************************************
--------------------------
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 0.1698321012 4.6213665576
2 0.2683900321 7.3032642815
3 0.3392797086 9.2322705065
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.771629647097723
@@ 2 2 -7.673071716226512
@@ 2 3 -7.602182039682302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5208 %
||T1||/||T2|| : 13.8202
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 | | 0.703710 |
| 2 1 | 2 1 | 2 | | -0.615375 |
| 2 1 | 3 1 | 3 | | 0.270904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021589 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028271 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027274 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022587 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016088 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016324 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0072 %
||T1||/||T2|| : 9.9136
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 | | 0.695637 |
| 2 1 | 2 1 | 2 | | 0.637060 |
| 2 1 | 3 1 | 3 | | -0.201433 |
| 2 1 | 4 1 | 4 | | 0.228019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032555 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041130 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038405 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027423 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028837 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2531 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7469 %
||T1||/||T2|| : 11.5274
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 | | 0.349817 |
| 2 1 | 3 1 | 3 | | 0.919476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020160 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017734 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020113 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031933 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035240 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029155 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030043 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017285
*******************************************************************************
--------------------------
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 0.1928017909 5.2464036093
2 0.2788716661 7.5884840509
3 0.3574651433 9.7271213564
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.748659957395769
@@ 3 2 -7.662590082244886
@@ 3 3 -7.583996605008016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6841 %
Double Excitation Contribution : 4.3159 %
||T1||/||T2|| : 4.7085
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 | | 0.807752 |
| 3 1 | 2 1 | 2 | | -0.524863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073359 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083326 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070023 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071295 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058838 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046902 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043779 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7416 %
Double Excitation Contribution : 4.2584 %
||T1||/||T2|| : 4.7416
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 | | 0.543705 |
| 3 1 | 2 1 | 2 | | 0.783477 |
| 3 1 | 4 1 | 4 | | 0.205999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052286 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071625 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.060592 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062500 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.069606 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.066545 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.063852 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1584 %
Double Excitation Contribution : 3.8416 %
||T1||/||T2|| : 5.0031
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 | | 0.966317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.059955 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083943 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064546 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094466 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043215 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
*******************************************************************************
--------------------------
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 0.1698321012 4.6213665576
2 0.2683900321 7.3032642815
3 0.3392797086 9.2322705065
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.771629647097721
@@ 3 2 -7.673071716226510
@@ 3 3 -7.602182039682305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5208 %
||T1||/||T2|| : 13.8202
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 | | 0.703710 |
| 3 1 | 2 1 | 2 | | -0.615375 |
| 3 1 | 3 1 | 3 | | 0.270904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021589 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028271 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027274 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022587 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016088 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016324 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0072 %
||T1||/||T2|| : 9.9136
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 | | 0.695637 |
| 3 1 | 2 1 | 2 | | 0.637060 |
| 3 1 | 3 1 | 3 | | -0.201433 |
| 3 1 | 4 1 | 4 | | 0.228019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032555 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041130 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038405 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027423 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028837 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2531 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7469 %
||T1||/||T2|| : 11.5274
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 | | 0.349817 |
| 3 1 | 3 1 | 3 | | 0.919476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020160 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017734 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020113 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031933 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035240 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029155 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030043 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017285
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3521197070 9.5816646352
2 0.7179210835 19.5356264346
3 0.7879005093 21.4398634790
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.589342041318840
@@ 4 2 -7.223540664859231
@@ 4 3 -7.153561238980137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6441 %
Double Excitation Contribution : 4.3559 %
||T1||/||T2|| : 4.6858
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 | | 0.974311 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078841 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090325 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083580 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080819 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.067862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0529 %
Double Excitation Contribution : 99.9471 %
||T1||/||T2|| : 0.0230
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 | | 0.022160 |
| 4 1 | 3 1 | 3 | | 0.005375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004599
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7894 %
Double Excitation Contribution : 15.2106 %
||T1||/||T2|| : 2.3610
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 | | 0.663754 |
| 4 1 | 3 1 | 3 | | 0.632473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.206396 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.206424 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.184162
Printed all double excitations greater than 0.078002
*******************************************************************************
--------------------------
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.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3525861540 9.5943573034
2 0.7177355204 19.5305770078
3 0.7869368038 21.4136397170
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.588875594329673
@@ 4 2 -7.223726227885710
@@ 4 3 -7.154524944529117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7780 %
||T1||/||T2|| : 11.2929
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 | | 0.991269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033232 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040854 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039020 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.033878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5306 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 : 21.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0275 %
||T1||/||T2|| : 9.8146
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 | | -0.589017 |
| 4 1 | 3 1 | 3 | | -0.797527 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042446 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.042451 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026831 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.024549 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
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 : -7.9414617483237286
Iter. 1: Coupled cluster CCSD energy : -7.9470631194212880
Iter. 2: Coupled cluster CCSD energy : -7.9497882424290891
Iter. 3: Coupled cluster CCSD energy : -7.9498629658650852
Iter. 4: Coupled cluster CCSD energy : -7.9499016937611469
Iter. 5: Coupled cluster CCSD energy : -7.9498990142116677
Iter. 6: Coupled cluster CCSD energy : -7.9498998898955140
Iter. 7: Coupled cluster CCSD energy : -7.9499021934196472
Iter. 8: Coupled cluster CCSD energy : -7.9499025286689848
Iter. 9: Coupled cluster CCSD energy : -7.9499024161080767
Iter. 10: Coupled cluster CCSD energy : -7.9499023691199886
Iter. 11: Coupled cluster CCSD energy : -7.9499023579719905
Iter. 12: Coupled cluster CCSD energy : -7.9499023694370976
Iter. 13: Coupled cluster CCSD energy : -7.9499023723271787
CCSD energy converged to within 0.10D-07 is -7.949902372327
Final 2-norm of the CC vector function: 8.29274921D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9414617483
Total CCSD energy: -7.9499023723
+--------------------------------------------+
! 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 0.1466597037 3.9908135450
2 0.2424795451 6.5982040637
3 0.2674406737 7.2774309259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.803242668645098
@@ 1 2 -7.707422827267328
@@ 1 3 -7.682461698607887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6043 %
Double Excitation Contribution : 8.3957 %
||T1||/||T2|| : 3.3032
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 | | 0.857761 |
| 1 1 | 2 1 | 2 | | -0.210592 |
| 1 1 | 3 1 | 3 | | 0.337620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7503 %
Double Excitation Contribution : 8.2497 %
||T1||/||T2|| : 3.3349
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 | | 0.874381 |
| 1 1 | 3 1 | 3 | | 0.347810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution : 7.8108 %
||T1||/||T2|| : 3.4355
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 | | -0.411699 |
| 1 1 | 2 1 | 2 | | -0.271369 |
| 1 1 | 3 1 | 3 | | 0.800294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
--------------------------
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 0.1338874045 3.6432616047
2 0.2229937358 6.0679682200
3 0.2665949244 7.2544169162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816014967828650
@@ 1 2 -7.726908636572714
@@ 1 3 -7.683307447928631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0877
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 | | 0.844318 |
| 1 1 | 2 1 | 2 | | -0.336551 |
| 1 1 | 3 1 | 3 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5979 %
||T1||/||T2|| : 7.8474
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 | | 0.246329 |
| 1 1 | 2 1 | 2 | | 0.806498 |
| 1 1 | 3 1 | 3 | | 0.382412 |
| 1 1 | 6 1 | 6 | | -0.300278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1094 %
||T1||/||T2|| : 6.8122
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 | | -0.435865 |
| 1 1 | 2 1 | 2 | | -0.232747 |
| 1 1 | 3 1 | 3 | | 0.825789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
*******************************************************************************
--------------------------
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 0.1843457441 5.0163028693
2 0.2725326740 7.4159913021
3 0.3478649992 9.4658881451
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765556628259566
@@ 2 2 -7.677369698322968
@@ 2 3 -7.602037373174651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 2 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 2 1 | 2 1 | 2 | | 0.752246 |
| 2 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
*******************************************************************************
--------------------------
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 0.1652185136 4.4958244529
2 0.2634829152 7.1697348383
3 0.3324391969 9.0461307128
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784683858700582
@@ 2 2 -7.686419457127052
@@ 2 3 -7.617463175443775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 2 1 | 2 1 | 2 | | -0.609669 |
| 2 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 2 1 | 2 1 | 2 | | 0.646754 |
| 2 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 2 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
*******************************************************************************
--------------------------
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 0.1843457441 5.0163028693
2 0.2725326740 7.4159913021
3 0.3478649992 9.4658881451
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765556628259567
@@ 3 2 -7.677369698322968
@@ 3 3 -7.602037373174652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 3 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 3 1 | 2 1 | 2 | | 0.752246 |
| 3 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
*******************************************************************************
--------------------------
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 0.1652185136 4.4958244529
2 0.2634829152 7.1697348383
3 0.3324391969 9.0461307128
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784683858700582
@@ 3 2 -7.686419457127052
@@ 3 3 -7.617463175443774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 3 1 | 2 1 | 2 | | -0.609669 |
| 3 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 3 1 | 2 1 | 2 | | 0.646754 |
| 3 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 3 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
*******************************************************************************
--------------------------
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 0.3440165788 9.3611673011
2 0.5917011307 16.1010068048
3 0.7186801233 19.5562809587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605885793497014
@@ 4 2 -7.358201241633055
@@ 4 3 -7.231222249046596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0843 %
Double Excitation Contribution : 8.9157 %
||T1||/||T2|| : 3.1963
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 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7664 %
Double Excitation Contribution : 97.2336 %
||T1||/||T2|| : 0.1687
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 | | -0.053508 |
| 4 1 | 2 1 | 2 | | -0.047719 |
| 4 1 | 3 1 | 3 | | -0.149908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.033265
Printed all double excitations greater than 0.197214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2120 %
Double Excitation Contribution : 91.7880 %
||T1||/||T2|| : 0.2991
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 | | 0.126723 |
| 4 1 | 3 1 | 3 | | 0.253249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8774
Printed all single excitations greater than 0.057313
Printed all double excitations greater than 0.191612
*******************************************************************************
--------------------------
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 0.3439800025 9.3601720092
2 0.5834874738 15.8775018317
3 0.7045385258 19.1714685163
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605922369802478
@@ 4 2 -7.366414898512614
@@ 4 3 -7.245363846524272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0970 %
||T1||/||T2|| : 6.8328
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 | | 0.984750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8775 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 | -0.302146 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8763
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 : 19.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8828 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1172 %
||T1||/||T2|| : 0.0944
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 | | 0.070081 |
| 4 1 | 3 1 | 3 | | 0.059941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.018791
Printed all double excitations greater than 0.199115
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 : -7.9499023723271787
Iter. 1: Coupled cluster CC3 energy : -7.9499023713493431
CC3 energy converged to within 0.10D-07 is -7.949902371349
Final 2-norm of the CC vector function: 4.00083117D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9499023723
Total CC3 energy: -7.9499023713
+--------------------------------------------+
! 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= 0.267441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466597051 3.9908135830
2 0.2424795458 6.5982040835
3 0.2674406739 7.2774309313
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.803242666269441
@@ 1 2 -7.707422825560934
@@ 1 3 -7.682461697431627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6043 %
Double Excitation Contribution : 8.3957 %
||T1||/||T2|| : 3.3032
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 | | 0.857761 |
| 1 1 | 2 1 | 2 | | -0.210592 |
| 1 1 | 3 1 | 3 | | 0.337620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7503 %
Double Excitation Contribution : 8.2497 %
||T1||/||T2|| : 3.3349
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 | | 0.874381 |
| 1 1 | 3 1 | 3 | | 0.347810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution : 7.8108 %
||T1||/||T2|| : 3.4355
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 | | -0.411699 |
| 1 1 | 2 1 | 2 | | -0.271369 |
| 1 1 | 3 1 | 3 | | 0.800294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
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= 0.267441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146660 3.990814
2 0.242480 6.598204
3 0.267441 7.277431
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 -7.682461697431627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6043 %
Double Excitation Contribution : 8.3957 %
||T1||/||T2|| : 3.3032
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 | | 0.857761 |
| 1 1 | 2 1 | 2 | | -0.210592 |
| 1 1 | 3 1 | 3 | | 0.337620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7503 %
Double Excitation Contribution : 8.2497 %
||T1||/||T2|| : 3.3349
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 | | 0.874381 |
| 1 1 | 3 1 | 3 | | 0.347810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution : 7.8108 %
||T1||/||T2|| : 3.4355
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 | | -0.411699 |
| 1 1 | 2 1 | 2 | | -0.271369 |
| 1 1 | 3 1 | 3 | | 0.800294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083382 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.060641 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102300 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091539 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.107936 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.101409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
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= 0.242480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146660 3.990814
2 0.242480 6.598204
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 -7.707422825560935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6043 %
Double Excitation Contribution : 8.3957 %
||T1||/||T2|| : 3.3032
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 | | 0.857761 |
| 1 1 | 2 1 | 2 | | -0.210592 |
| 1 1 | 3 1 | 3 | | 0.337620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7503 %
Double Excitation Contribution : 8.2497 %
||T1||/||T2|| : 3.3349
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 | | 0.874381 |
| 1 1 | 3 1 | 3 | | 0.347810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078168 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114339 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090092 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.145620 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146660 3.990814
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 -7.803242666269440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6043 %
Double Excitation Contribution : 8.3957 %
||T1||/||T2|| : 3.3032
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 | | 0.857761 |
| 1 1 | 2 1 | 2 | | -0.210592 |
| 1 1 | 3 1 | 3 | | 0.337620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.128445 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109160 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.114907 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.107561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057951
--------------------------
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= 0.266595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1338874035 3.6432615766
2 0.2229937365 6.0679682398
3 0.2665949255 7.2544169467
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816014967882063
@@ 1 2 -7.726908634866679
@@ 1 3 -7.683307445829868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0877
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 | | 0.844318 |
| 1 1 | 2 1 | 2 | | -0.336551 |
| 1 1 | 3 1 | 3 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5979 %
||T1||/||T2|| : 7.8474
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 | | 0.246329 |
| 1 1 | 2 1 | 2 | | 0.806498 |
| 1 1 | 3 1 | 3 | | 0.382412 |
| 1 1 | 6 1 | 6 | | -0.300278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1094 %
||T1||/||T2|| : 6.8122
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 | | -0.435865 |
| 1 1 | 2 1 | 2 | | -0.232747 |
| 1 1 | 3 1 | 3 | | 0.825789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
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= 0.266595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133887 3.643262
2 0.222994 6.067968
3 0.266595 7.254417
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 -7.683307445829867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0877
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 | | 0.844318 |
| 1 1 | 2 1 | 2 | | -0.336551 |
| 1 1 | 3 1 | 3 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5979 %
||T1||/||T2|| : 7.8474
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 | | 0.246329 |
| 1 1 | 2 1 | 2 | | 0.806498 |
| 1 1 | 3 1 | 3 | | 0.382412 |
| 1 1 | 6 1 | 6 | | -0.300278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1094 %
||T1||/||T2|| : 6.8122
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 | | -0.435865 |
| 1 1 | 2 1 | 2 | | -0.232747 |
| 1 1 | 3 1 | 3 | | 0.825789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043357 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031814 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.037857 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051202 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045702 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054703 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
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= 0.222994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133887 3.643262
2 0.222994 6.067968
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 -7.726908634866679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0877
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 | | 0.844318 |
| 1 1 | 2 1 | 2 | | -0.336551 |
| 1 1 | 3 1 | 3 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5979 %
||T1||/||T2|| : 7.8474
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 | | 0.246329 |
| 1 1 | 2 1 | 2 | | 0.806498 |
| 1 1 | 3 1 | 3 | | 0.382412 |
| 1 1 | 6 1 | 6 | | -0.300278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057872 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031742 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035400 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040822 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044936 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.026118 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133887 3.643262
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 -7.816014967882063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1964 %
||T1||/||T2|| : 9.0877
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 | | 0.844318 |
| 1 1 | 2 1 | 2 | | -0.336551 |
| 1 1 | 3 1 | 3 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038034 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047520 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048653 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
*******************************************************************************
--------------------------
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= 0.347865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843457440 5.0163028675
2 0.2725326739 7.4159912991
3 0.3478649990 9.4658881411
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765556627346220
@@ 2 2 -7.677369697456741
@@ 2 3 -7.602037372344221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 2 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 2 1 | 2 1 | 2 | | 0.752246 |
| 2 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
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= 0.347865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
2 0.272533 7.415991
3 0.347865 9.465888
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 -7.602037372344221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 2 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 2 1 | 2 1 | 2 | | 0.752246 |
| 2 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
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= 0.272533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
2 0.272533 7.415991
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 -7.677369697456741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 2 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 2 1 | 2 1 | 2 | | 0.752246 |
| 2 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
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 -7.765556627346220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 2 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
*******************************************************************************
--------------------------
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= 0.332439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652185141 4.4958244667
2 0.2634829162 7.1697348668
3 0.3324391979 9.0461307413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784683857214936
@@ 2 2 -7.686419455101761
@@ 2 3 -7.617463173419144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 2 1 | 2 1 | 2 | | -0.609669 |
| 2 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 2 1 | 2 1 | 2 | | 0.646754 |
| 2 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 2 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
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= 0.332439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
2 0.263483 7.169735
3 0.332439 9.046131
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 -7.617463173419143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 2 1 | 2 1 | 2 | | -0.609669 |
| 2 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 2 1 | 2 1 | 2 | | 0.646754 |
| 2 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 2 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
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= 0.263483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
2 0.263483 7.169735
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 -7.686419455101761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 2 1 | 2 1 | 2 | | -0.609669 |
| 2 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 2 1 | 2 1 | 2 | | 0.646754 |
| 2 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
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 -7.784683857214936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 2 1 | 2 1 | 2 | | -0.609669 |
| 2 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
*******************************************************************************
--------------------------
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= 0.347865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843457440 5.0163028675
2 0.2725326739 7.4159912991
3 0.3478649990 9.4658881411
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765556627346220
@@ 3 2 -7.677369697456743
@@ 3 3 -7.602037372344221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 3 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 3 1 | 2 1 | 2 | | 0.752246 |
| 3 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
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= 0.347865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
2 0.272533 7.415991
3 0.347865 9.465888
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 -7.602037372344221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 3 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 3 1 | 2 1 | 2 | | 0.752246 |
| 3 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1979 %
Double Excitation Contribution : 8.8021 %
||T1||/||T2|| : 3.2188
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 | | 0.937207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.092094 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100773 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.147908 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117575 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.071821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
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= 0.272533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
2 0.272533 7.415991
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 -7.677369697456742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 3 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6421 %
Double Excitation Contribution : 8.3579 %
||T1||/||T2|| : 3.3113
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 | | 0.551087 |
| 3 1 | 2 1 | 2 | | 0.752246 |
| 3 1 | 4 1 | 4 | | 0.202028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075632 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068307 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082938 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092822 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091054 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.099382 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.097187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057820
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184346 5.016303
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 -7.765556627346220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9863 %
Double Excitation Contribution : 9.0137 %
||T1||/||T2|| : 3.1771
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 | | 0.777139 |
| 3 1 | 2 1 | 2 | | -0.523862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087960 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103479 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091895 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.109708 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.099628 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065424 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069870 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.068302 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060046
*******************************************************************************
--------------------------
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= 0.332439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652185141 4.4958244667
2 0.2634829162 7.1697348668
3 0.3324391979 9.0461307413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784683857214936
@@ 3 2 -7.686419455101761
@@ 3 3 -7.617463173419144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 3 1 | 2 1 | 2 | | -0.609669 |
| 3 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 3 1 | 2 1 | 2 | | 0.646754 |
| 3 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 3 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
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= 0.332439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
2 0.263483 7.169735
3 0.332439 9.046131
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 -7.617463173419144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 3 1 | 2 1 | 2 | | -0.609669 |
| 3 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 3 1 | 2 1 | 2 | | 0.646754 |
| 3 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9350 %
||T1||/||T2|| : 7.1189
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 | | 0.326861 |
| 3 1 | 3 1 | 3 | | 0.921601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029136 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049479 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054491 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046313 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.055134 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
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= 0.263483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
2 0.263483 7.169735
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 -7.686419455101761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 3 1 | 2 1 | 2 | | -0.609669 |
| 3 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9765 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0235 %
||T1||/||T2|| : 6.9584
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 | | 0.681188 |
| 3 1 | 2 1 | 2 | | 0.646754 |
| 3 1 | 4 1 | 4 | | 0.230430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037591 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046450 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039759 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.053262 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045970 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031766 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031471 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028450
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165219 4.495824
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 -7.784683857214935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5422 %
||T1||/||T2|| : 7.9900
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 | | 0.707980 |
| 3 1 | 2 1 | 2 | | -0.609669 |
| 3 1 | 3 1 | 3 | | 0.261047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033717 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035460 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045643 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041089 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025260 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031289 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027149 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.032799 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
*******************************************************************************
--------------------------
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= 0.718680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440165787 9.3611672972
2 0.5917011297 16.1010067784
3 0.7186801223 19.5562809326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605885792665314
@@ 4 2 -7.358201241626141
@@ 4 3 -7.231222249027735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0843 %
Double Excitation Contribution : 8.9157 %
||T1||/||T2|| : 3.1963
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 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7664 %
Double Excitation Contribution : 97.2336 %
||T1||/||T2|| : 0.1687
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 | | -0.053508 |
| 4 1 | 2 1 | 2 | | -0.047719 |
| 4 1 | 3 1 | 3 | | -0.149908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.033265
Printed all double excitations greater than 0.197214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2120 %
Double Excitation Contribution : 91.7880 %
||T1||/||T2|| : 0.2991
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 | | 0.126723 |
| 4 1 | 3 1 | 3 | | 0.253249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8774
Printed all single excitations greater than 0.057313
Printed all double excitations greater than 0.191612
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= 0.718680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344017 9.361167
2 0.591701 16.101007
3 0.718680 19.556281
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 -7.231222249027735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0843 %
Double Excitation Contribution : 8.9157 %
||T1||/||T2|| : 3.1963
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 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7664 %
Double Excitation Contribution : 97.2336 %
||T1||/||T2|| : 0.1687
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 | | -0.053508 |
| 4 1 | 2 1 | 2 | | -0.047719 |
| 4 1 | 3 1 | 3 | | -0.149908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.033265
Printed all double excitations greater than 0.197214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2120 %
Double Excitation Contribution : 91.7880 %
||T1||/||T2|| : 0.2991
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 | | 0.126723 |
| 4 1 | 3 1 | 3 | | 0.253249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.474467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.227286 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.227225 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.419946 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218225 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.211784 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218219 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.211786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8774
Printed all single excitations greater than 0.057313
Printed all double excitations greater than 0.191612
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= 0.591701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344017 9.361167
2 0.591701 16.101007
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 -7.358201241626141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0843 %
Double Excitation Contribution : 8.9157 %
||T1||/||T2|| : 3.1963
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 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7664 %
Double Excitation Contribution : 97.2336 %
||T1||/||T2|| : 0.1687
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 | | -0.053508 |
| 4 1 | 2 1 | 2 | | -0.047719 |
| 4 1 | 3 1 | 3 | | -0.149908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.299257 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.361345 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.222784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.361347 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.385360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.246183 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.222785 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.246183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8645
Printed all single excitations greater than 0.033265
Printed all double excitations greater than 0.197214
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344017 9.361167
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 -7.605885792665314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0843 %
Double Excitation Contribution : 8.9157 %
||T1||/||T2|| : 3.1963
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 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100747 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121466 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107062 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.130927 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118113 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059718
*******************************************************************************
--------------------------
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= 0.704539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439800036 9.3601720378
2 0.5834874728 15.8775018051
3 0.7045385248 19.1714684900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605922367775640
@@ 4 2 -7.366414898512637
@@ 4 3 -7.245363846513795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0970 %
||T1||/||T2|| : 6.8328
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 | | 0.984750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8775 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 | -0.302146 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8763
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 : 19.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8828 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1172 %
||T1||/||T2|| : 0.0944
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 | | 0.070081 |
| 4 1 | 3 1 | 3 | | 0.059941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.018791
Printed all double excitations greater than 0.199115
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= 0.704539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343980 9.360172
2 0.583487 15.877502
3 0.704539 19.171468
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 -7.245363846513795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0970 %
||T1||/||T2|| : 6.8328
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 | | 0.984750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8775 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 | -0.302146 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8763
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 : 19.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8828 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1172 %
||T1||/||T2|| : 0.0944
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 | | 0.070081 |
| 4 1 | 3 1 | 3 | | 0.059941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507548 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292568 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.324340 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507548 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292568 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.324340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.018791
Printed all double excitations greater than 0.199115
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= 0.583487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343980 9.360172
2 0.583487 15.877502
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 -7.366414898512637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0970 %
||T1||/||T2|| : 6.8328
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 | | 0.984750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8775 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 | -0.302146 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368016 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.231717 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368016 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.402742 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.260945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.231717 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.260945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8763
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= 0.343980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343980 9.360172
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 -7.605922367775639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0970 %
||T1||/||T2|| : 6.8328
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 | | 0.984750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051282 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053875 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.067110 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061110 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9124901029
Total MP2 energy: -7.9414036014
Total CC2 energy: -7.9414617483
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1550850 | 4.22008 | 34037.222 | 96.47 |
| ^1A1 | 2 | 0.2505170 | 6.81691 | 54982.120 | 96.20 |
| ^1A1 | 3 | 0.2730007 | 7.42873 | 59916.735 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1363656 | 3.71070 | 29928.796 | 99.51 |
| ^3A1 | 2 | 0.2267724 | 6.17079 | 49770.789 | 99.29 |
| ^3A1 | 3 | 0.2723689 | 7.41154 | 59778.068 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1928018 | 5.24640 | 42315.102 | 95.68 |
| ^1B1 | 2 | 0.2788717 | 7.58848 | 61205.256 | 95.74 |
| ^1B1 | 3 | 0.3574651 | 9.72712 | 78454.530 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1698321 | 4.62137 | 37273.837 | 99.48 |
| ^3B1 | 2 | 0.2683900 | 7.30326 | 58904.803 | 98.99 |
| ^3B1 | 3 | 0.3392797 | 9.23227 | 74463.288 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1928018 | 5.24640 | 42315.102 | 95.68 |
| ^1B2 | 2 | 0.2788717 | 7.58848 | 61205.256 | 95.74 |
| ^1B2 | 3 | 0.3574651 | 9.72712 | 78454.530 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1698321 | 4.62137 | 37273.837 | 99.48 |
| ^3B2 | 2 | 0.2683900 | 7.30326 | 58904.803 | 98.99 |
| ^3B2 | 3 | 0.3392797 | 9.23227 | 74463.288 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3521197 | 9.58166 | 77281.342 | 95.64 |
| ^1A2 | 2 | 0.7179211 | 19.53563 | 157565.464 | 0.05 |
| ^1A2 | 3 | 0.7879005 | 21.43986 | 172924.172 | 84.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3525862 | 9.59436 | 77383.715 | 99.22 |
| ^3A2 | 2 | 0.7177355 | 19.53058 | 157524.737 | 0.00 |
| ^3A2 | 3 | 0.7869368 | 21.41364 | 172712.663 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7863767520
2 ^1A1 -7.6909447760
3 ^1A1 -7.6684610138
1 ^3A1 -7.8050961204
2 ^3A1 -7.7146893461
3 ^3A1 -7.6690928280
1 ^1B1 -7.7486599574
2 ^1B1 -7.6625900822
3 ^1B1 -7.5839966050
1 ^3B1 -7.7716296471
2 ^3B1 -7.6730717162
3 ^3B1 -7.6021820397
1 ^1B2 -7.7486599574
2 ^1B2 -7.6625900822
3 ^1B2 -7.5839966050
1 ^3B2 -7.7716296471
2 ^3B2 -7.6730717162
3 ^3B2 -7.6021820397
1 ^1A2 -7.5893420413
2 ^1A2 -7.2235406649
3 ^1A2 -7.1535612390
1 ^3A2 -7.5888755943
2 ^3A2 -7.2237262279
3 ^3A2 -7.1545249445
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9414617483
Total CCSD energy: -7.9499023723
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1466597 | 3.99081 | 32188.084 | 91.60 |
| ^1A1 | 2 | 0.2424795 | 6.59820 | 53218.108 | 91.75 |
| ^1A1 | 3 | 0.2674407 | 7.27743 | 58696.443 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1338874 | 3.64326 | 29384.888 | 98.80 |
| ^3A1 | 2 | 0.2229937 | 6.06797 | 48941.468 | 98.40 |
| ^3A1 | 3 | 0.2665949 | 7.25442 | 58510.822 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 |
| ^1B1 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 |
| ^1B1 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 |
| ^3B1 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 |
| ^3B1 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 |
| ^1B2 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 |
| ^1B2 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 |
| ^3B2 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 |
| ^3B2 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3440166 | 9.36117 | 75502.911 | 91.08 |
| ^1A2 | 2 | 0.5917011 | 16.10101 | 129863.386 | 2.77 |
| ^1A2 | 3 | 0.7186801 | 19.55628 | 157732.054 | 8.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3439800 | 9.36017 | 75494.884 | 97.90 |
| ^3A2 | 2 | 0.5834875 | 15.87750 | 128060.697 | 0.00 |
| ^3A2 | 3 | 0.7045385 | 19.17147 | 154628.332 | 0.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8032426686
2 ^1A1 -7.7074228273
3 ^1A1 -7.6824616986
1 ^3A1 -7.8160149678
2 ^3A1 -7.7269086366
3 ^3A1 -7.6833074479
1 ^1B1 -7.7655566283
2 ^1B1 -7.6773696983
3 ^1B1 -7.6020373732
1 ^3B1 -7.7846838587
2 ^3B1 -7.6864194571
3 ^3B1 -7.6174631754
1 ^1B2 -7.7655566283
2 ^1B2 -7.6773696983
3 ^1B2 -7.6020373732
1 ^3B2 -7.7846838587
2 ^3B2 -7.6864194571
3 ^3B2 -7.6174631754
1 ^1A2 -7.6058857935
2 ^1A2 -7.3582012416
3 ^1A2 -7.2312222490
1 ^3A2 -7.6059223698
2 ^3A2 -7.3664148985
3 ^3A2 -7.2453638465
Total SCF energy: -7.9124901029
Total RSTAR energy: -7.9499023723
Total CC3 energy: -7.9499023713
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1466597 | 3.99081 | 32188.084 | 91.60 |
| ^1A1 | 2 | 0.2424795 | 6.59820 | 53218.108 | 91.75 |
| ^1A1 | 3 | 0.2674407 | 7.27743 | 58696.443 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1338874 | 3.64326 | 29384.888 | 98.80 |
| ^3A1 | 2 | 0.2229937 | 6.06797 | 48941.468 | 98.40 |
| ^3A1 | 3 | 0.2665949 | 7.25442 | 58510.822 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 |
| ^1B1 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 |
| ^1B1 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 |
| ^3B1 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 |
| ^3B1 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1843457 | 5.01630 | 40459.214 | 90.99 |
| ^1B2 | 2 | 0.2725327 | 7.41599 | 59814.008 | 91.64 |
| ^1B2 | 3 | 0.3478650 | 9.46589 | 76347.542 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652185 | 4.49582 | 36261.272 | 98.46 |
| ^3B2 | 2 | 0.2634829 | 7.16973 | 57827.815 | 97.98 |
| ^3B2 | 3 | 0.3324392 | 9.04613 | 72961.970 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3440166 | 9.36117 | 75502.911 | 91.08 |
| ^1A2 | 2 | 0.5917011 | 16.10101 | 129863.386 | 2.77 |
| ^1A2 | 3 | 0.7186801 | 19.55628 | 157732.053 | 8.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3439800 | 9.36017 | 75494.884 | 97.90 |
| ^3A2 | 2 | 0.5834875 | 15.87750 | 128060.697 | 0.00 |
| ^3A2 | 3 | 0.7045385 | 19.17147 | 154628.332 | 0.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8032426663
2 ^1A1 -7.7074228256
3 ^1A1 -7.6824616974
1 ^3A1 -7.8160149679
2 ^3A1 -7.7269086349
3 ^3A1 -7.6833074458
1 ^1B1 -7.7655566273
2 ^1B1 -7.6773696975
3 ^1B1 -7.6020373723
1 ^3B1 -7.7846838572
2 ^3B1 -7.6864194551
3 ^3B1 -7.6174631734
1 ^1B2 -7.7655566273
2 ^1B2 -7.6773696975
3 ^1B2 -7.6020373723
1 ^3B2 -7.7846838572
2 ^3B2 -7.6864194551
3 ^3B2 -7.6174631734
1 ^1A2 -7.6058857927
2 ^1A2 -7.3582012416
3 ^1A2 -7.2312222490
1 ^3A2 -7.6059223678
2 ^3A2 -7.3664148985
3 ^3A2 -7.2453638465
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 283.249 46.051
Date and time (Linux) : Wed Oct 9 17:26:37 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 44 seconds
Total wall time used in DALTON: 46.18 seconds
Date and time (Linux) : Wed Oct 9 17:26:37 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink