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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 17:26:01 2019
Host name : nazare020.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.38937234 Isotope 1
1 : 0.00000000 0.00000000 2.71062766 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 -0.3893723446
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.371477 0.000000 1.000000 0.000000
IC 2.371477 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213107.26 MHz ( 7.108493 cm-1)
@ Nuclear repulsion energy : 0.967741935484 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.54251062 3.92067068 13.07794967
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.06 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
-2.482649 -0.579802 -0.170265 -0.071283
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 17:26:01 2019
Host name : nazare020.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 -7.93651771960 7.23D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.964202
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98295002610 1.56D-01 -4.64D-02 2 0 0 0
Virial theorem: -V/T = 1.995767
@ MULPOP Li 0.46; H -0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98653677671 2.35D-02 -3.59D-03 2 0 0 0
Virial theorem: -V/T = 2.001527
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98666212417 3.37D-03 -1.25D-04 2 0 0 0
Virial theorem: -V/T = 2.001980
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98666673651 6.99D-04 -4.61D-06 2 0 0 0
Virial theorem: -V/T = 2.001917
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98666701974 1.93D-04 -2.83D-07 2 0 0 0
Virial theorem: -V/T = 2.001904
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98666704267 3.13D-05 -2.29D-08 2 0 0 0
Virial theorem: -V/T = 2.001900
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98666704322 1.81D-06 -5.54D-10 2 0 0 0
Virial theorem: -V/T = 2.001899
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98666704322 2.91D-07 -1.06D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986667043223 2.91D-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 -2.44951666 -0.29889458 -0.00184195 0.07296328 0.10282858
0.18826570 0.22787327 0.30268055 0.38396764 0.41308041
0.56961274 0.71991910 0.77655167 0.82332451 0.91766363
1.06164497 1.35370850 1.60793031 2.57307924 3.68390814
3.85328072 4.62375254
2 B1 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283
0.75242968 0.75396157 0.94189109 1.31742463 3.75699069
4.36087396
3 B2 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283
0.75242968 0.75396157 0.94189109 1.31742463 3.75699069
4.36087396
4 A2 0.22787327 0.71991910 0.77655167 3.68390814
E(LUMO) : -0.00184195 au (symmetry 1)
- E(HOMO) : -0.29889458 au (symmetry 1)
------------------------------------------
gap : 0.29705263 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.187 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986667043223
@ Nuclear repulsion: 0.967741935484
@ Electronic energy: -8.954408978707
@ Final gradient norm: 0.000000290606
Date and time (Linux) : Wed Oct 9 17:26:01 2019
Host name : nazare020.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 0.9970 -0.0065 0.0248 0.0025 -0.0705 -0.0473 -0.0000
2 Li :s -0.0110 0.6407 -0.2391 -0.1760 -1.0117 -0.6192 0.0000
3 Li :s -0.0027 -0.0865 0.3891 0.1664 -1.2304 -0.6091 0.0000
4 Li :s 0.0066 -0.2214 -0.9852 -0.3712 3.0756 0.9357 -0.0000
5 Li :pz -0.0887 0.6009 0.3700 0.0979 0.3795 0.2254 -0.0000
6 Li :pz 0.0428 -0.2286 -0.0699 1.1250 0.3979 -1.3267 0.0000
7 Li :pz 0.0347 -0.2123 0.3482 -1.4532 -0.3259 0.4289 0.0000
8 Li :dxx 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 0.1185
9 Li :dyy 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 -0.1185
10 Li :dzz -0.0048 0.0111 -0.0172 -0.0382 0.0996 -0.0447 -0.0000
11 Li :dxx 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 -0.5801
12 Li :dyy 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 0.5801
13 Li :dzz 0.0001 -0.0032 0.0204 0.1084 -0.3546 0.3460 0.0000
14 Li :fxxz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 0.0237
15 Li :fyyz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 -0.0237
16 Li :fzzz 0.0004 0.0002 0.0014 -0.0371 -0.0006 0.0444 -0.0000
17 H :s -0.0038 0.7056 0.1178 0.2006 -0.0877 0.3207 -0.0000
18 H :s 0.0200 -0.0692 -0.0057 -0.0143 0.0752 -0.2549 0.0000
19 H :s 0.0058 0.0515 0.0396 -0.0917 -0.1860 0.4130 -0.0000
21 H :pz -0.0076 -0.0102 -0.0011 -0.0303 0.0416 -0.0342 -0.0000
24 H :dzz -0.0003 0.0013 0.0001 0.0017 -0.0055 0.0157 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0100 0.1376 0.0948 0.0702 -0.0000
2 Li :s 0.2345 -0.0713 -0.4422 -0.1420 -0.0000
3 Li :s 1.9464 1.9826 -1.2136 1.0997 0.0000
4 Li :s 0.0988 -1.4634 -1.3156 -0.0483 0.0000
5 Li :pz -1.5037 2.4426 -2.4127 -0.4729 -0.0000
6 Li :pz 4.8687 -0.2503 0.6510 1.6609 -0.0000
7 Li :pz -0.2900 -0.8281 0.6659 0.0563 0.0000
8 Li :dxx 0.0772 -0.1390 -0.1758 -0.3218 -0.6201
9 Li :dyy 0.0772 -0.1390 -0.1758 -0.3218 0.6201
10 Li :dzz -0.1152 -0.3782 -0.1954 0.4100 0.0000
11 Li :dxx -0.3797 0.3075 0.6470 0.2490 0.4006
12 Li :dyy -0.3797 0.3075 0.6470 0.2490 -0.4006
13 Li :dzz 1.2433 1.4787 -0.1817 0.1487 -0.0000
14 Li :fxxz -0.0984 0.1281 -0.1154 -0.0419 0.2656
15 Li :fyyz -0.0984 0.1281 -0.1154 -0.0419 -0.2656
16 Li :fzzz -0.0809 0.1132 -0.1494 -0.0120 0.0000
17 H :s -0.4063 -0.3325 0.2137 -0.0099 -0.0000
18 H :s 0.5376 0.5056 -0.5853 1.3549 -0.0000
19 H :s -4.1157 -3.3610 3.3855 -2.9141 0.0000
20 H :pz -0.0007 -0.0035 0.0294 -0.0256 0.0000
21 H :pz 0.0025 -0.0526 -0.1138 0.2319 -0.0000
22 H :dxx -0.0170 -0.0211 0.0316 -0.0561 -0.0023
23 H :dyy -0.0170 -0.0211 0.0316 -0.0561 0.0023
24 H :dzz -0.0180 -0.0107 0.0251 -0.0657 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3611 0.3455 0.3494 -3.6548 -0.2547 -0.0000 -0.1412
2 Li :px -0.4334 1.5686 -0.0014 4.0946 0.2620 0.0000 0.1507
3 Li :px 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335
4 Li :dxz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469
5 Li :dxz -0.0998 -0.1816 1.1340 -0.0183 0.7716 -0.0000 0.5294
6 Li :fxxx 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149
7 Li :fxyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149
8 Li :fxzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 -0.0000 -0.4846
9 H :px 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028
10 H :px 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760
11 H :dxz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323
Orbital 8 9 10
1 Li :px -5.8800 -0.4682 -0.5312
2 Li :px 1.5945 0.3192 0.3657
3 Li :px 2.6797 0.1638 0.1776
4 Li :dxz 0.0086 -0.7458 -0.3069
5 Li :dxz 0.0119 -0.0627 0.1639
6 Li :fxxx 0.4321 0.0594 0.0185
7 Li :fxyy 0.4321 0.0594 0.0185
8 Li :fxzz 0.4395 -0.5878 -0.0997
9 H :px 0.0028 -0.1283 0.3702
10 H :px -0.0227 1.6205 -0.0117
11 H :dxz 0.0081 -0.0027 -0.9804
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3611 0.3455 0.3494 -3.6548 -0.2547 0.0000 -0.1412
2 Li :py -0.4334 1.5686 -0.0014 4.0946 0.2620 -0.0000 0.1507
3 Li :py 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335
4 Li :dyz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469
5 Li :dyz -0.0998 -0.1816 1.1340 -0.0183 0.7716 0.0000 0.5294
6 Li :fxxy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149
7 Li :fyyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149
8 Li :fyzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 0.0000 -0.4846
9 H :py 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028
10 H :py 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760
11 H :dyz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323
Orbital 8 9 10
1 Li :py -5.8800 -0.4682 -0.5312
2 Li :py 1.5945 0.3192 0.3657
3 Li :py 2.6797 0.1638 0.1776
4 Li :dyz 0.0086 -0.7458 -0.3069
5 Li :dyz 0.0119 -0.0627 0.1639
6 Li :fxxy 0.4321 0.0594 0.0185
7 Li :fyyy 0.4321 0.0594 0.0185
8 Li :fyzz 0.4395 -0.5878 -0.0997
9 H :py 0.0028 -0.1283 0.3702
10 H :py -0.0227 1.6205 -0.0117
11 H :dyz 0.0081 -0.0027 -0.9804
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2370 -1.2403 -0.7647 -0.0741
2 Li :dxy 1.1602 0.8012 0.4375 0.0062
3 Li :fxyz -0.0474 0.5312 -0.8470 -0.1476
4 H :dxy 0.0008 -0.0047 0.0045 1.0140
Total CPU time used in SIRIUS : 0.25 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:26:01 2019
Host name : nazare020.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 -2.4495
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0141701606904370
Iter. 1: Coupled cluster CC2 energy : -8.0141665307619050
Iter. 2: Coupled cluster CC2 energy : -8.0142751239811272
Iter. 3: Coupled cluster CC2 energy : -8.0142817937428319
Iter. 4: Coupled cluster CC2 energy : -8.0142799191099101
Iter. 5: Coupled cluster CC2 energy : -8.0142806457077747
Iter. 6: Coupled cluster CC2 energy : -8.0142807371327329
Iter. 7: Coupled cluster CC2 energy : -8.0142807146172554
Iter. 8: Coupled cluster CC2 energy : -8.0142807154435314
CC2 energy converged to within 0.10D-07 is -8.014280715444
Final 2-norm of the CC vector function: 1.87855314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total MP2 energy: -8.0141701607
Total CC2 energy: -8.0142807154
+--------------------------------------------+
! 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 0.1400251571 3.8102783497
2 0.2381605614 6.4806785394
3 0.2552845188 6.9466451241
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.874255558314903
@@ 1 2 -7.776120154064090
@@ 1 3 -7.758996196637506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7442 %
Double Excitation Contribution : 4.2558 %
||T1||/||T2|| : 4.7431
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 | | 0.915173 |
| 1 1 | 2 1 | 2 | | 0.205199 |
| 1 1 | 3 1 | 3 | | 0.255880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094515 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.113238 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078643 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.045730 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4287 %
Double Excitation Contribution : 3.5713 %
||T1||/||T2|| : 5.1963
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 | | 0.851073 |
| 1 1 | 3 1 | 3 | | -0.478161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056636 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.089852 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077645 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051628 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.047601 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7106 %
Double Excitation Contribution : 4.2894 %
||T1||/||T2|| : 4.7237
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 | | -0.334653 |
| 1 1 | 2 1 | 2 | | 0.421575 |
| 1 1 | 3 1 | 3 | | 0.800671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041533 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.100500 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.048698 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.044975 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069197 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.047059 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041422
--------------------------
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 0.1204384459 3.2772968240
2 0.2125246921 5.7830910517
3 0.2516760104 6.8484526151
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893842269581510
@@ 1 2 -7.801756023310119
@@ 1 3 -7.762604705054042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4845 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5155 %
||T1||/||T2|| : 13.8922
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 | | 0.866588 |
| 1 1 | 2 1 | 2 | | 0.361131 |
| 1 1 | 4 1 | 4 | | 0.241185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029567 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031499 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019513 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3135 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6865 %
||T1||/||T2|| : 12.0276
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 | | -0.285570 |
| 1 1 | 2 1 | 2 | | 0.764383 |
| 1 1 | 3 1 | 3 | | -0.489758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048254 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.021304 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020551 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.017765 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.017672 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029323 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.018392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0042 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9958 %
||T1||/||T2|| : 9.9710
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 | | -0.386865 |
| 1 1 | 2 1 | 2 | | 0.281852 |
| 1 1 | 3 1 | 3 | | 0.767032 |
| 1 1 | 4 1 | 4 | | 0.366557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045467 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.027915 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030932 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042117 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033079 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019958
*******************************************************************************
--------------------------
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 0.1758433729 4.7849415798
2 0.2606469497 7.0925642921
3 0.3395457163 9.2395089440
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838437342577935
@@ 2 2 -7.753633765719949
@@ 2 3 -7.674734999109611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1523 %
Double Excitation Contribution : 4.8477 %
||T1||/||T2|| : 4.4304
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 | | 0.842994 |
| 2 1 | 2 1 | 2 | | 0.464979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
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 | | -0.484901 |
| 2 1 | 2 1 | 2 | | 0.825205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0610 %
Double Excitation Contribution : 3.9390 %
||T1||/||T2|| : 4.9383
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 | | 0.966324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039694
*******************************************************************************
--------------------------
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 0.1602299464 4.3600786332
2 0.2541443569 6.9156197393
3 0.3153149811 8.5801570978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.854050769052896
@@ 2 2 -7.760136358583011
@@ 2 3 -7.698965734346584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6172 %
||T1||/||T2|| : 12.6893
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 | | 0.781710 |
| 2 1 | 2 1 | 2 | | 0.534393 |
| 2 1 | 3 1 | 3 | | 0.278307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0095 %
||T1||/||T2|| : 9.9026
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 | | -0.603657 |
| 2 1 | 2 1 | 2 | | 0.732658 |
| 2 1 | 3 1 | 3 | | 0.224977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7614 %
||T1||/||T2|| : 11.4168
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 | | -0.343857 |
| 2 1 | 3 1 | 3 | | 0.918297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
*******************************************************************************
--------------------------
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 0.1758433729 4.7849415798
2 0.2606469497 7.0925642921
3 0.3395457163 9.2395089440
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838437342577934
@@ 3 2 -7.753633765719949
@@ 3 3 -7.674734999109612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1523 %
Double Excitation Contribution : 4.8477 %
||T1||/||T2|| : 4.4304
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 | | 0.842994 |
| 3 1 | 2 1 | 2 | | 0.464979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091347 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095604 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079759 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.046218 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.072308 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053397 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045569 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
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 | | -0.484901 |
| 3 1 | 2 1 | 2 | | 0.825205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066088 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.081926 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.086277 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078566 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.042791 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0610 %
Double Excitation Contribution : 3.9390 %
||T1||/||T2|| : 4.9383
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 | | 0.966324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.068587 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085885 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.071845 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.063870 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.077036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039694
*******************************************************************************
--------------------------
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 0.1602299464 4.3600786332
2 0.2541443569 6.9156197393
3 0.3153149811 8.5801570978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.854050769052896
@@ 3 2 -7.760136358583013
@@ 3 3 -7.698965734346584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6172 %
||T1||/||T2|| : 12.6893
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 | | 0.781710 |
| 3 1 | 2 1 | 2 | | 0.534393 |
| 3 1 | 3 1 | 3 | | 0.278307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029307 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035147 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.019418 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030508 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016248 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0095 %
||T1||/||T2|| : 9.9026
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 | | -0.603657 |
| 3 1 | 2 1 | 2 | | 0.732658 |
| 3 1 | 3 1 | 3 | | 0.224977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033345 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039883 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.020606 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028141 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031466 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.035671 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.025431 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7614 %
||T1||/||T2|| : 11.4168
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 | | -0.343857 |
| 3 1 | 3 1 | 3 | | 0.918297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017598 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022209 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020048 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018086 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.036458 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037374 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029229 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3343831108 9.0990273006
2 0.6660182946 18.1232797045
3 0.7517292624 20.4555937820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679897604670660
@@ 4 2 -7.348262420868664
@@ 4 3 -7.262551453006916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2926 %
Double Excitation Contribution : 4.7074 %
||T1||/||T2|| : 4.4992
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 | | 0.973310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.094368 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.099572 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.092364 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.049731 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.079633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0797 %
Double Excitation Contribution : 99.9203 %
||T1||/||T2|| : 0.0282
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 | | 0.027984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005645
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1303 %
Double Excitation Contribution : 94.8697 %
||T1||/||T2|| : 0.2325
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 | | 0.051603 |
| 4 1 | 2 1 | 2 | | 0.165847 |
| 4 1 | 3 1 | 3 | | 0.145377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.686807 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.686814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.045300
Printed all double excitations greater than 0.194802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3352306556 9.1220901682
2 0.6657363317 18.1156071034
3 0.7524041434 20.4739582272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679050059852347
@@ 4 2 -7.348544383781692
@@ 4 3 -7.261876572043636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8245 %
||T1||/||T2|| : 10.9678
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 | | 0.992242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.040155 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.045199 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037491 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.025138 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1156 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 : 20.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1316 %
Double Excitation Contribution (+/-): 0.0000 % / 96.8684 %
||T1||/||T2|| : 0.1798
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 | | 0.142064 |
| 4 1 | 3 1 | 3 | | 0.105370 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.695873 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.695849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.035392
Printed all double excitations greater than 0.196844
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0142807154435314
Iter. 1: Coupled cluster CCSD energy : -8.0197063432478721
Iter. 2: Coupled cluster CCSD energy : -8.0224437757762921
Iter. 3: Coupled cluster CCSD energy : -8.0225346368853767
Iter. 4: Coupled cluster CCSD energy : -8.0225893615524786
Iter. 5: Coupled cluster CCSD energy : -8.0225920290827304
Iter. 6: Coupled cluster CCSD energy : -8.0225917825198110
Iter. 7: Coupled cluster CCSD energy : -8.0225930714048506
Iter. 8: Coupled cluster CCSD energy : -8.0225937949313266
Iter. 9: Coupled cluster CCSD energy : -8.0225936780353386
Iter. 10: Coupled cluster CCSD energy : -8.0225936328697216
Iter. 11: Coupled cluster CCSD energy : -8.0225936263876143
CCSD energy converged to within 0.10D-07 is -8.022593626388
Final 2-norm of the CC vector function: 7.06060072D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0142807154
Total CCSD energy: -8.0225936264
+--------------------------------------------+
! 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 0.1311333826 3.5683208574
2 0.2301614589 6.2630118894
3 0.2492458976 6.7823258816
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891460243761550
@@ 1 2 -7.792432167453702
@@ 1 3 -7.773347728816804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3319 %
Double Excitation Contribution : 9.6681 %
||T1||/||T2|| : 3.0567
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 | | 0.883906 |
| 1 1 | 2 1 | 2 | | 0.212151 |
| 1 1 | 3 1 | 3 | | 0.251739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6124 %
Double Excitation Contribution : 8.3876 %
||T1||/||T2|| : 3.3049
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 | | 0.818768 |
| 1 1 | 3 1 | 3 | | -0.481599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4953 %
Double Excitation Contribution : 8.5047 %
||T1||/||T2|| : 3.2800
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 | | -0.344468 |
| 1 1 | 2 1 | 2 | | 0.421414 |
| 1 1 | 3 1 | 3 | | 0.768917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058325
--------------------------
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 0.1174365000 3.1956097220
2 0.2093580224 5.6969215845
3 0.2462050427 6.6995800123
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905157126378362
@@ 1 2 -7.813235604004330
@@ 1 3 -7.776388583650997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
||T1||/||T2|| : 8.6131
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 | | 0.874007 |
| 1 1 | 2 1 | 2 | | 0.339524 |
| 1 1 | 4 1 | 4 | | 0.222395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
||T1||/||T2|| : 7.8071
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 | | -0.227345 |
| 1 1 | 2 1 | 2 | | 0.776627 |
| 1 1 | 3 1 | 3 | | -0.495482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.387470 |
| 1 1 | 2 1 | 2 | | 0.316488 |
| 1 1 | 3 1 | 3 | | 0.765405 |
| 1 1 | 4 1 | 4 | | 0.331495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
*******************************************************************************
--------------------------
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 0.1671900416 4.5494724592
2 0.2537862410 6.9058749098
3 0.3304708574 8.9925694714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855403584745737
@@ 2 2 -7.768807385435326
@@ 2 3 -7.692122768971003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 2 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 2 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
*******************************************************************************
--------------------------
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 0.1543319862 4.1995869737
2 0.2485294300 6.7628298065
3 0.3091610053 8.4126988975
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868261640139611
@@ 2 2 -7.774064196412963
@@ 2 3 -7.713432621104205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 2 1 | 2 1 | 2 | | 0.533880 |
| 2 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 2 1 | 2 1 | 2 | | 0.735582 |
| 2 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 2 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
*******************************************************************************
--------------------------
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 0.1671900416 4.5494724592
2 0.2537862410 6.9058749098
3 0.3304708574 8.9925694714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855403584745737
@@ 3 2 -7.768807385435327
@@ 3 3 -7.692122768971004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 3 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 3 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
*******************************************************************************
--------------------------
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 0.1543319862 4.1995869737
2 0.2485294300 6.7628298065
3 0.3091610053 8.4126988975
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868261640139610
@@ 3 2 -7.774064196412965
@@ 3 3 -7.713432621104205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 3 1 | 2 1 | 2 | | 0.533880 |
| 3 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 3 1 | 2 1 | 2 | | 0.735582 |
| 3 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 3 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
*******************************************************************************
--------------------------
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 0.3264500043 8.8831564924
2 0.5647563488 15.3678019931
3 0.6832100809 18.5910920074
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696143622087085
@@ 4 2 -7.457837277553743
@@ 4 3 -7.339383545490517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4451 %
Double Excitation Contribution : 9.5549 %
||T1||/||T2|| : 3.0767
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 | | 0.947920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1375 %
Double Excitation Contribution : 98.8625 %
||T1||/||T2|| : 0.1073
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 | | -0.026171 |
| 4 1 | 3 1 | 3 | | -0.102788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.021331
Printed all double excitations greater than 0.198859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0497 %
Double Excitation Contribution : 96.9503 %
||T1||/||T2|| : 0.1774
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 | | -0.052611 |
| 4 1 | 3 1 | 3 | | -0.165242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.034927
Printed all double excitations greater than 0.196927
*******************************************************************************
--------------------------
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 0.3263349842 8.8800266368
2 0.5577978904 15.1784527069
3 0.6646526678 18.0861191105
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696258642166585
@@ 4 2 -7.464795735998646
@@ 4 3 -7.357940958558856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
||T1||/||T2|| : 6.5078
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 | | 0.984822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 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 | -0.416379 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5160 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
||T1||/||T2|| : 0.0720
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 | | -0.015640 |
| 4 1 | 2 1 | 2 | | 0.049749 |
| 4 1 | 3 1 | 3 | | 0.049386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.014366
Printed all double excitations greater than 0.199483
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0225936263876143
Iter. 1: Coupled cluster CC3 energy : -8.0225936342972517
CC3 energy converged to within 0.10D-07 is -8.022593634297
Final 2-norm of the CC vector function: 2.58863376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0225936264
Total CC3 energy: -8.0225936343
+--------------------------------------------+
! 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= 0.249246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1311333999 3.5683213270
2 0.2301614587 6.2630118832
3 0.2492459021 6.7823260060
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891460234413107
@@ 1 2 -7.792432175588560
@@ 1 3 -7.773347732153414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3319 %
Double Excitation Contribution : 9.6681 %
||T1||/||T2|| : 3.0567
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 | | 0.883906 |
| 1 1 | 2 1 | 2 | | 0.212152 |
| 1 1 | 3 1 | 3 | | 0.251739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6124 %
Double Excitation Contribution : 8.3876 %
||T1||/||T2|| : 3.3049
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 | | 0.818768 |
| 1 1 | 3 1 | 3 | | -0.481600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4953 %
Double Excitation Contribution : 8.5047 %
||T1||/||T2|| : 3.2800
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 | | -0.344468 |
| 1 1 | 2 1 | 2 | | 0.421414 |
| 1 1 | 3 1 | 3 | | 0.768917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058325
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= 0.249246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131133 3.568321
2 0.230161 6.263012
3 0.249246 6.782326
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 -7.773347732153415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3319 %
Double Excitation Contribution : 9.6681 %
||T1||/||T2|| : 3.0567
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 | | 0.883906 |
| 1 1 | 2 1 | 2 | | 0.212152 |
| 1 1 | 3 1 | 3 | | 0.251739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6124 %
Double Excitation Contribution : 8.3876 %
||T1||/||T2|| : 3.3049
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 | | 0.818768 |
| 1 1 | 3 1 | 3 | | -0.481600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4953 %
Double Excitation Contribution : 8.5047 %
||T1||/||T2|| : 3.2800
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 | | -0.344468 |
| 1 1 | 2 1 | 2 | | 0.421414 |
| 1 1 | 3 1 | 3 | | 0.768917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108101 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061047 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104087 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.071995 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.067419 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.101636 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072372 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.119687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058325
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= 0.230161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131133 3.568321
2 0.230161 6.263012
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 -7.792432175588560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3319 %
Double Excitation Contribution : 9.6681 %
||T1||/||T2|| : 3.0567
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 | | 0.883906 |
| 1 1 | 2 1 | 2 | | 0.212152 |
| 1 1 | 3 1 | 3 | | 0.251739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6124 %
Double Excitation Contribution : 8.3876 %
||T1||/||T2|| : 3.3049
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 | | 0.818768 |
| 1 1 | 3 1 | 3 | | -0.481600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084071 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119164 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.093168 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090980 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.086091 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.113358 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131133 3.568321
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 -7.891460234413107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3319 %
Double Excitation Contribution : 9.6681 %
||T1||/||T2|| : 3.0567
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 | | 0.883906 |
| 1 1 | 2 1 | 2 | | 0.212152 |
| 1 1 | 3 1 | 3 | | 0.251739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.111374 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154755 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.131597 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.083201 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.134762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190086
Printed all double excitations greater than 0.062187
--------------------------
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= 0.246205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174364947 3.1956095769
2 0.2093580368 5.6969219768
3 0.2462050495 6.6995801969
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905157139620528
@@ 1 2 -7.813235597498856
@@ 1 3 -7.776388584778790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
||T1||/||T2|| : 8.6131
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 | | 0.874007 |
| 1 1 | 2 1 | 2 | | 0.339524 |
| 1 1 | 4 1 | 4 | | 0.222395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
||T1||/||T2|| : 7.8071
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 | | -0.227345 |
| 1 1 | 2 1 | 2 | | 0.776627 |
| 1 1 | 3 1 | 3 | | -0.495482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.387470 |
| 1 1 | 2 1 | 2 | | 0.316488 |
| 1 1 | 3 1 | 3 | | 0.765405 |
| 1 1 | 4 1 | 4 | | 0.331495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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= 0.246205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117436 3.195610
2 0.209358 5.696922
3 0.246205 6.699580
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 -7.776388584778790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
||T1||/||T2|| : 8.6131
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 | | 0.874007 |
| 1 1 | 2 1 | 2 | | 0.339524 |
| 1 1 | 4 1 | 4 | | 0.222395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
||T1||/||T2|| : 7.8071
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 | | -0.227345 |
| 1 1 | 2 1 | 2 | | 0.776627 |
| 1 1 | 3 1 | 3 | | -0.495482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.387470 |
| 1 1 | 2 1 | 2 | | 0.316488 |
| 1 1 | 3 1 | 3 | | 0.765405 |
| 1 1 | 4 1 | 4 | | 0.331495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050917 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040795 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.042760 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034480 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057471 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051795 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035051 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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= 0.209358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117436 3.195610
2 0.209358 5.696922
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 -7.813235597498856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
||T1||/||T2|| : 8.6131
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 | | 0.874007 |
| 1 1 | 2 1 | 2 | | 0.339524 |
| 1 1 | 4 1 | 4 | | 0.222395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6142 %
||T1||/||T2|| : 7.8071
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 | | -0.227345 |
| 1 1 | 2 1 | 2 | | 0.776627 |
| 1 1 | 3 1 | 3 | | -0.495482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062756 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032752 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048994 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.027691 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025410
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117436 3.195610
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 -7.905157139620528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3300 %
||T1||/||T2|| : 8.6131
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 | | 0.874007 |
| 1 1 | 2 1 | 2 | | 0.339524 |
| 1 1 | 4 1 | 4 | | 0.222395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041696 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
*******************************************************************************
--------------------------
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= 0.330471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671900458 4.5494725733
2 0.2537862449 6.9058750181
3 0.3304708604 8.9925695533
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855403588463233
@@ 2 2 -7.768807389362939
@@ 2 3 -7.692122773868404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 2 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 2 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
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= 0.330471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
2 0.253786 6.905875
3 0.330471 8.992570
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 -7.692122773868403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 2 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 2 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
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= 0.253786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
2 0.253786 6.905875
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 -7.768807389362939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 2 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 2 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
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 -7.855403588463233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 2 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
*******************************************************************************
--------------------------
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= 0.309161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543319934 4.1995871676
2 0.2485294369 6.7628299941
3 0.3091610146 8.4126991504
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868261640924143
@@ 2 2 -7.774064197428410
@@ 2 3 -7.713432619718923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 2 1 | 2 1 | 2 | | 0.533880 |
| 2 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 2 1 | 2 1 | 2 | | 0.735582 |
| 2 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 2 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
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= 0.309161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
2 0.248529 6.762830
3 0.309161 8.412699
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 -7.713432619718923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 2 1 | 2 1 | 2 | | 0.533880 |
| 2 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 2 1 | 2 1 | 2 | | 0.735582 |
| 2 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 2 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
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= 0.248529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
2 0.248529 6.762830
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 -7.774064197428409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 2 1 | 2 1 | 2 | | 0.533880 |
| 2 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 2 1 | 2 1 | 2 | | 0.735582 |
| 2 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
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 -7.868261640924143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 2 1 | 2 1 | 2 | | 0.533880 |
| 2 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
*******************************************************************************
--------------------------
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= 0.330471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671900458 4.5494725733
2 0.2537862449 6.9058750181
3 0.3304708604 8.9925695533
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855403588463233
@@ 3 2 -7.768807389362941
@@ 3 3 -7.692122773868404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 3 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 3 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
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= 0.330471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
2 0.253786 6.905875
3 0.330471 8.992570
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 -7.692122773868404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 3 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 3 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7534 %
Double Excitation Contribution : 9.2466 %
||T1||/||T2|| : 3.1329
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 | | 0.935444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.106137 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.136415 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.120543 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.103671 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.141942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060816
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= 0.253786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
2 0.253786 6.905875
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 -7.768807389362941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 3 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8186 %
Double Excitation Contribution : 9.1814 %
||T1||/||T2|| : 3.1451
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 | | -0.497043 |
| 3 1 | 2 1 | 2 | | 0.788825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076352 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.072341 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.102534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.113050 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.113527 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072118 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.124213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060602
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167190 4.549473
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 -7.855403588463233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9901 %
Double Excitation Contribution : 10.0099 %
||T1||/||T2|| : 2.9984
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 | | 0.808484 |
| 3 1 | 2 1 | 2 | | 0.467466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.106854 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.122024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112204 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.077944 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.125903 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.068811 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071474 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
*******************************************************************************
--------------------------
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= 0.309161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543319934 4.1995871676
2 0.2485294369 6.7628299941
3 0.3091610146 8.4126991504
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868261640924143
@@ 3 2 -7.774064197428411
@@ 3 3 -7.713432619718924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 3 1 | 2 1 | 2 | | 0.533880 |
| 3 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 3 1 | 2 1 | 2 | | 0.735582 |
| 3 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 3 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
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= 0.309161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
2 0.248529 6.762830
3 0.309161 8.412699
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 -7.713432619718924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 3 1 | 2 1 | 2 | | 0.533880 |
| 3 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 3 1 | 2 1 | 2 | | 0.735582 |
| 3 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0030 %
||T1||/||T2|| : 6.9947
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 | | -0.309857 |
| 3 1 | 3 1 | 3 | | 0.924174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030924 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.056391 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.050594 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032346 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028305
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= 0.248529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
2 0.248529 6.762830
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 -7.774064197428411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 3 1 | 2 1 | 2 | | 0.533880 |
| 3 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.596048 |
| 3 1 | 2 1 | 2 | | 0.735582 |
| 3 1 | 3 1 | 3 | | 0.206036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037702 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046323 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038340 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.031509 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047863 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.043725 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.051171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.044153 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.031872 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.051755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154332 4.199587
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 -7.868261640924143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1408 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8592 %
||T1||/||T2|| : 7.2654
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 | | 0.779489 |
| 3 1 | 2 1 | 2 | | 0.533880 |
| 3 1 | 3 1 | 3 | | 0.264489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.044577 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.052848 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034212 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.056110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028231 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031278 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027271
*******************************************************************************
--------------------------
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= 0.683210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264500082 8.8831565985
2 0.5647563567 15.3678022070
3 0.6832100886 18.5910922173
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696143626097649
@@ 4 2 -7.457837277604596
@@ 4 3 -7.339383545688432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4451 %
Double Excitation Contribution : 9.5549 %
||T1||/||T2|| : 3.0767
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 | | 0.947920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1375 %
Double Excitation Contribution : 98.8625 %
||T1||/||T2|| : 0.1073
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 | | -0.026171 |
| 4 1 | 3 1 | 3 | | -0.102788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.021331
Printed all double excitations greater than 0.198859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0497 %
Double Excitation Contribution : 96.9503 %
||T1||/||T2|| : 0.1774
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 | | -0.052611 |
| 4 1 | 3 1 | 3 | | -0.165242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.034927
Printed all double excitations greater than 0.196927
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= 0.683210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326450 8.883157
2 0.564756 15.367802
3 0.683210 18.591092
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 -7.339383545688432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4451 %
Double Excitation Contribution : 9.5549 %
||T1||/||T2|| : 3.0767
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 | | 0.947920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1375 %
Double Excitation Contribution : 98.8625 %
||T1||/||T2|| : 0.1073
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 | | -0.026171 |
| 4 1 | 3 1 | 3 | | -0.102788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.021331
Printed all double excitations greater than 0.198859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0497 %
Double Excitation Contribution : 96.9503 %
||T1||/||T2|| : 0.1774
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 | | -0.052611 |
| 4 1 | 3 1 | 3 | | -0.165242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.524722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.517754 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.309982 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.309979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.034927
Printed all double excitations greater than 0.196927
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= 0.564756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326450 8.883157
2 0.564756 15.367802
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 -7.457837277604595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4451 %
Double Excitation Contribution : 9.5549 %
||T1||/||T2|| : 3.0767
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 | | 0.947920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1375 %
Double Excitation Contribution : 98.8625 %
||T1||/||T2|| : 0.1073
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 | | -0.026171 |
| 4 1 | 3 1 | 3 | | -0.102788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.412691 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372519 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298447 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372519 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.279371 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.239720 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.298447 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.239720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.021331
Printed all double excitations greater than 0.198859
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326450 8.883157
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 -7.696143626097649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4451 %
Double Excitation Contribution : 9.5549 %
||T1||/||T2|| : 3.0767
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 | | 0.947920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.118630 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.137053 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.126643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.088320 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.143736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
*******************************************************************************
--------------------------
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= 0.664653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3263349923 8.8800268556
2 0.5577978983 15.1784529221
3 0.6646526758 18.0861193264
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696258642034416
@@ 4 2 -7.464795735998626
@@ 4 3 -7.357940958534498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
||T1||/||T2|| : 6.5078
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 | | 0.984822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 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 | -0.416379 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5160 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
||T1||/||T2|| : 0.0720
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 | | -0.015640 |
| 4 1 | 2 1 | 2 | | 0.049749 |
| 4 1 | 3 1 | 3 | | 0.049386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.014366
Printed all double excitations greater than 0.199483
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= 0.664653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326335 8.880027
2 0.557798 15.178453
3 0.664653 18.086119
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 -7.357940958534498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
||T1||/||T2|| : 6.5078
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 | | 0.984822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 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 | -0.416379 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5160 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4840 %
||T1||/||T2|| : 0.0720
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 | | -0.015640 |
| 4 1 | 2 1 | 2 | | 0.049749 |
| 4 1 | 3 1 | 3 | | 0.049386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.519872 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.369134 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.215541 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.519872 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.369134 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.215541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.014366
Printed all double excitations greater than 0.199483
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= 0.557798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326335 8.880027
2 0.557798 15.178453
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 -7.464795735998626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
||T1||/||T2|| : 6.5078
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 | | 0.984822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1785 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 | -0.416379 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377123 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.312260 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377123 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.291266 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.256998 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.312260 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.256998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
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= 0.326335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326335 8.880027
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 -7.696258642034416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6933 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3067 %
||T1||/||T2|| : 6.5078
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 | | 0.984822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.060646 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.070311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.064104 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.045479 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.074504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9866670432
Total MP2 energy: -8.0141701607
Total CC2 energy: -8.0142807154
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1400252 | 3.81028 | 30731.969 | 95.74 |
| ^1A1 | 2 | 0.2381606 | 6.48068 | 52270.201 | 96.43 |
| ^1A1 | 3 | 0.2552845 | 6.94665 | 56028.475 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1204384 | 3.27730 | 26433.183 | 99.48 |
| ^3A1 | 2 | 0.2125247 | 5.78309 | 46643.778 | 99.31 |
| ^3A1 | 3 | 0.2516760 | 6.84845 | 55236.499 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 |
| ^1B1 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 |
| ^1B1 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 |
| ^3B1 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 |
| ^3B1 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1758434 | 4.78494 | 38593.159 | 95.15 |
| ^1B2 | 2 | 0.2606469 | 7.09256 | 57205.393 | 95.45 |
| ^1B2 | 3 | 0.3395457 | 9.23951 | 74521.670 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1602299 | 4.36008 | 35166.408 | 99.38 |
| ^3B2 | 2 | 0.2541444 | 6.91562 | 55778.239 | 98.99 |
| ^3B2 | 3 | 0.3153150 | 8.58016 | 69203.639 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3343831 | 9.09903 | 73388.609 | 95.29 |
| ^1A2 | 2 | 0.6660183 | 18.12328 | 146174.118 | 0.08 |
| ^1A2 | 3 | 0.7517293 | 20.45559 | 164985.501 | 5.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3352307 | 9.12209 | 73574.624 | 99.18 |
| ^3A2 | 2 | 0.6657363 | 18.11561 | 146112.235 | 0.00 |
| ^3A2 | 3 | 0.7524041 | 20.47396 | 165133.620 | 3.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8742555583
2 ^1A1 -7.7761201541
3 ^1A1 -7.7589961966
1 ^3A1 -7.8938422696
2 ^3A1 -7.8017560233
3 ^3A1 -7.7626047051
1 ^1B1 -7.8384373426
2 ^1B1 -7.7536337657
3 ^1B1 -7.6747349991
1 ^3B1 -7.8540507691
2 ^3B1 -7.7601363586
3 ^3B1 -7.6989657343
1 ^1B2 -7.8384373426
2 ^1B2 -7.7536337657
3 ^1B2 -7.6747349991
1 ^3B2 -7.8540507691
2 ^3B2 -7.7601363586
3 ^3B2 -7.6989657343
1 ^1A2 -7.6798976047
2 ^1A2 -7.3482624209
3 ^1A2 -7.2625514530
1 ^3A2 -7.6790500599
2 ^3A2 -7.3485443838
3 ^3A2 -7.2618765720
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0142807154
Total CCSD energy: -8.0225936264
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.451 | 90.33 |
| ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 |
| ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.151 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.332 | 98.67 |
| ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.774 | 98.39 |
| ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.760 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 |
| ^1B1 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 |
| ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 |
| ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 |
| ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.972 | 89.99 |
| ^1B2 | 2 | 0.2537862 | 6.90587 | 55699.641 | 90.82 |
| ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.969 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.955 | 98.14 |
| ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.905 | 97.79 |
| ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.997 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.494 | 90.45 |
| ^1A2 | 2 | 0.5647563 | 15.36780 | 123949.690 | 1.14 |
| ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.279 | 3.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.250 | 97.69 |
| ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.485 | 0.00 |
| ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.398 | 0.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8914602438
2 ^1A1 -7.7924321675
3 ^1A1 -7.7733477288
1 ^3A1 -7.9051571264
2 ^3A1 -7.8132356040
3 ^3A1 -7.7763885837
1 ^1B1 -7.8554035847
2 ^1B1 -7.7688073854
3 ^1B1 -7.6921227690
1 ^3B1 -7.8682616401
2 ^3B1 -7.7740641964
3 ^3B1 -7.7134326211
1 ^1B2 -7.8554035847
2 ^1B2 -7.7688073854
3 ^1B2 -7.6921227690
1 ^3B2 -7.8682616401
2 ^3B2 -7.7740641964
3 ^3B2 -7.7134326211
1 ^1A2 -7.6961436221
2 ^1A2 -7.4578372776
3 ^1A2 -7.3393835455
1 ^3A2 -7.6962586422
2 ^3A2 -7.4647957360
3 ^3A2 -7.3579409586
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0225936264
Total CC3 energy: -8.0225936343
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.454 | 90.33 |
| ^1A1 | 2 | 0.2301615 | 6.26301 | 50514.601 | 91.61 |
| ^1A1 | 3 | 0.2492459 | 6.78233 | 54703.152 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1174365 | 3.19561 | 25774.331 | 98.67 |
| ^3A1 | 2 | 0.2093580 | 5.69692 | 45948.778 | 98.39 |
| ^3A1 | 3 | 0.2462050 | 6.69958 | 54035.762 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 |
| ^1B1 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 |
| ^1B1 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 |
| ^3B1 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 |
| ^3B1 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1671900 | 4.54947 | 36693.973 | 89.99 |
| ^1B2 | 2 | 0.2537862 | 6.90588 | 55699.642 | 90.82 |
| ^1B2 | 3 | 0.3304709 | 8.99257 | 72529.970 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1543320 | 4.19959 | 33871.957 | 98.14 |
| ^3B2 | 2 | 0.2485294 | 6.76283 | 54545.906 | 97.79 |
| ^3B2 | 3 | 0.3091610 | 8.41270 | 67852.999 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3264500 | 8.88316 | 71647.495 | 90.45 |
| ^1A2 | 2 | 0.5647564 | 15.36780 | 123949.692 | 1.14 |
| ^1A2 | 3 | 0.6832101 | 18.59109 | 149947.281 | 3.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3263350 | 8.88003 | 71622.251 | 97.69 |
| ^3A2 | 2 | 0.5577979 | 15.17845 | 122422.487 | 0.00 |
| ^3A2 | 3 | 0.6646527 | 18.08612 | 145874.400 | 0.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8914602344
2 ^1A1 -7.7924321756
3 ^1A1 -7.7733477322
1 ^3A1 -7.9051571396
2 ^3A1 -7.8132355975
3 ^3A1 -7.7763885848
1 ^1B1 -7.8554035885
2 ^1B1 -7.7688073894
3 ^1B1 -7.6921227739
1 ^3B1 -7.8682616409
2 ^3B1 -7.7740641974
3 ^3B1 -7.7134326197
1 ^1B2 -7.8554035885
2 ^1B2 -7.7688073894
3 ^1B2 -7.6921227739
1 ^3B2 -7.8682616409
2 ^3B2 -7.7740641974
3 ^3B2 -7.7134326197
1 ^1A2 -7.6961436261
2 ^1A2 -7.4578372776
3 ^1A2 -7.3393835457
1 ^3A2 -7.6962586420
2 ^3A2 -7.4647957360
3 ^3A2 -7.3579409585
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 275.865 43.324
Date and time (Linux) : Wed Oct 9 17:26:44 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 37 seconds
Total wall time used in DALTON: 43.44 seconds
Date and time (Linux) : Wed Oct 9 17:26:44 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink