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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 17:24:13 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.08 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.482649 -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 17:24:13 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
-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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 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 : 0.189 0.023
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986667043223
@ Nuclear repulsion: 0.967741935484
@ Electronic energy: -8.954408978707
@ Final gradient norm: 0.000000290606
Date and time (Linux) : Wed Oct 9 17:24:13 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 17:24:13 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0289076553908121
Iter. 1: Coupled cluster CC2 energy : -8.0289038887892605
Iter. 2: Coupled cluster CC2 energy : -8.0290561872518680
Iter. 3: Coupled cluster CC2 energy : -8.0290622720159615
Iter. 4: Coupled cluster CC2 energy : -8.0290583377672391
Iter. 5: Coupled cluster CC2 energy : -8.0290596633461906
Iter. 6: Coupled cluster CC2 energy : -8.0290597557901755
Iter. 7: Coupled cluster CC2 energy : -8.0290597094710083
Iter. 8: Coupled cluster CC2 energy : -8.0290597115393432
CC2 energy converged to within 0.10D-07 is -8.029059711539
Final 2-norm of the CC vector function: 4.07668137D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total MP2 energy: -8.0289076554
Total CC2 energy: -8.0290597115
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1388224291 3.7775504549
2 0.2380404115 6.4774090936
3 0.2546661036 6.9298171891
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890237282448934
@@ 1 2 -7.791019300084711
@@ 1 3 -7.774393607985520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7350 %
Double Excitation Contribution : 4.2650 %
||T1||/||T2|| : 4.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.913304 |
| 1 1 | 2 2 | 24 | | 0.207962 |
| 1 1 | 3 2 | 25 | | 0.259594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.093999 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.112872 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.078418 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.045540 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.072880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4268 %
Double Excitation Contribution : 3.5732 %
||T1||/||T2|| : 5.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.852895 |
| 1 1 | 3 2 | 25 | | -0.474384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056407 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.089964 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.077286 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.051900 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.047649 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6965 %
Double Excitation Contribution : 4.3035 %
||T1||/||T2|| : 4.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.339061 |
| 1 1 | 2 2 | 24 | | 0.416410 |
| 1 1 | 3 2 | 25 | | 0.801418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042014 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.100400 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.048041 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080156 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.044429 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069227 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.046924 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.069304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194914665 3.2515282047
2 0.2124625500 5.7814000794
3 0.2512560123 6.8370238858
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909568245039334
@@ 1 2 -7.816597161496698
@@ 1 3 -7.777803699238850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4721 %
Double Excitation Contribution (+/-): 0.0046 % / 0.5233 %
||T1||/||T2|| : 13.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.866311 |
| 1 1 | 2 2 | 24 | | 0.360698 |
| 1 1 | 4 2 | 26 | | 0.239304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029473 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031541 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.019383 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3112 %
Double Excitation Contribution (+/-): 0.0017 % / 0.6870 %
||T1||/||T2|| : 12.0079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.282985 |
| 1 1 | 2 2 | 24 | | 0.764488 |
| 1 1 | 3 2 | 25 | | -0.490216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048063 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.021300 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.020556 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.017681 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.017670 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029319 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.018416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9935 %
Double Excitation Contribution (+/-): 0.0028 % / 1.0037 %
||T1||/||T2|| : 9.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.389281 |
| 1 1 | 2 2 | 24 | | 0.283348 |
| 1 1 | 3 2 | 25 | | 0.769076 |
| 1 1 | 4 2 | 26 | | 0.359482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045609 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.027910 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.030790 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042208 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033149 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750654558 4.7637733789
2 0.2599870948 7.0746087271
3 0.3392154834 9.2305228494
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853994255766604
@@ 2 2 -7.769072616707259
@@ 2 3 -7.689844228117337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1468 %
Double Excitation Contribution : 4.8532 %
||T1||/||T2|| : 4.4277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.839685 |
| 2 1 | 2 2 | 13 | | 0.470221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.090867 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.095013 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.079539 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.045859 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.072042 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.053732 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045933 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4436 %
Double Excitation Contribution : 4.5564 %
||T1||/||T2|| : 4.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.490643 |
| 2 1 | 2 2 | 13 | | 0.821188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050863 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.066733 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.081235 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.085621 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078079 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0549 %
Double Excitation Contribution : 3.9451 %
||T1||/||T2|| : 4.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.068497 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085774 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.071915 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.063752 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.077049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039725
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1596623544 4.3446336684
2 0.2537764441 6.9056083231
3 0.3149074090 8.5690664975
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869397357178511
@@ 2 2 -7.775283267465726
@@ 2 3 -7.714152302515119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3766 %
Double Excitation Contribution (+/-): 0.0036 % / 0.6198 %
||T1||/||T2|| : 12.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.779881 |
| 2 1 | 2 2 | 13 | | 0.537288 |
| 2 1 | 3 2 | 14 | | 0.276683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.029166 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034981 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026589 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.019311 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030420 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016331 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9837 %
Double Excitation Contribution (+/-): 0.0029 % / 1.0135 %
||T1||/||T2|| : 9.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.606069 |
| 2 1 | 2 2 | 13 | | 0.731332 |
| 2 1 | 3 2 | 14 | | 0.221184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033392 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039951 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027874 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.020623 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028228 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031394 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035571 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.025411 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.027522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.0029 % / 0.7617 %
||T1||/||T2|| : 11.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.339810 |
| 2 1 | 3 2 | 14 | | 0.919712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021957 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019895 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017930 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.036430 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037349 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029238 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017489
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750654558 4.7637733789
2 0.2599870948 7.0746087271
3 0.3392154834 9.2305228494
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853994255766604
@@ 3 2 -7.769072616707255
@@ 3 3 -7.689844228117338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1468 %
Double Excitation Contribution : 4.8532 %
||T1||/||T2|| : 4.4277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.839685 |
| 3 1 | 2 2 | 13 | | 0.470221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.090867 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.095013 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.079539 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.045859 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.072042 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.053732 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045933 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4436 %
Double Excitation Contribution : 4.5564 %
||T1||/||T2|| : 4.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.490643 |
| 3 1 | 2 2 | 13 | | 0.821188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050863 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.066733 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.081235 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.085621 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078079 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0549 %
Double Excitation Contribution : 3.9451 %
||T1||/||T2|| : 4.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.068497 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085774 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.071915 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.063752 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.077049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039725
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1596623544 4.3446336684
2 0.2537764441 6.9056083231
3 0.3149074090 8.5690664975
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869397357178512
@@ 3 2 -7.775283267465722
@@ 3 3 -7.714152302515121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3766 %
Double Excitation Contribution (+/-): 0.0036 % / 0.6198 %
||T1||/||T2|| : 12.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.779881 |
| 3 1 | 2 2 | 13 | | 0.537288 |
| 3 1 | 3 2 | 14 | | 0.276683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.029166 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034981 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026589 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.019311 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030420 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016331 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9837 %
Double Excitation Contribution (+/-): 0.0029 % / 1.0135 %
||T1||/||T2|| : 9.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.606069 |
| 3 1 | 2 2 | 13 | | 0.731332 |
| 3 1 | 3 2 | 14 | | 0.221184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033392 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039951 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027874 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.020623 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028228 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031394 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035571 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.025411 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.027522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.0029 % / 0.7617 %
||T1||/||T2|| : 11.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.339810 |
| 3 1 | 3 2 | 14 | | 0.919712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021957 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019895 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017930 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.036430 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037349 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029238 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3340706386 9.0905245006
2 0.6660180549 18.1232731830
3 0.7516913526 20.4545622025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694989072924239
@@ 4 2 -7.363041656627949
@@ 4 3 -7.277368358954312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2833 %
Double Excitation Contribution : 4.7167 %
||T1||/||T2|| : 4.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.973244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.094254 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.099445 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.092399 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.049599 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.079624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043436
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 : 0.0795 %
Double Excitation Contribution : 99.9205 %
||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 2 | 5 | | 0.027946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005639
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3684 %
Double Excitation Contribution : 94.6316 %
||T1||/||T2|| : 0.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.051994 |
| 4 1 | 2 2 | 6 | | 0.170890 |
| 4 1 | 3 2 | 7 | | 0.147568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.685876 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.685865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.046340
Printed all double excitations greater than 0.194558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3349187559 9.1136029450
2 0.6657363317 18.1156071034
3 0.7523966323 20.4737538386
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694140955673771
@@ 4 2 -7.363323379877504
@@ 4 3 -7.276663079282444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.0026 % / 0.8270 %
||T1||/||T2|| : 10.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.992201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.040094 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.045134 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037510 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.025074 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.040122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018217
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 2 2 | 12 12 | (-) 254 | 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 : 20.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2923 %
Double Excitation Contribution (+/-): 0.0001 % / 96.7075 %
||T1||/||T2|| : 0.1845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.146301 |
| 4 1 | 3 2 | 7 | | 0.107167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.695288 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.695266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.036290
Printed all double excitations greater than 0.196680
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0290597115393432
Iter. 1: Coupled cluster CCSD energy : -8.0364613826458768
Iter. 2: Coupled cluster CCSD energy : -8.0395870669026817
Iter. 3: Coupled cluster CCSD energy : -8.0396426277040423
Iter. 4: Coupled cluster CCSD energy : -8.0396552583122496
Iter. 5: Coupled cluster CCSD energy : -8.0396725708195085
Iter. 6: Coupled cluster CCSD energy : -8.0396782434306768
Iter. 7: Coupled cluster CCSD energy : -8.0396785369772026
Iter. 8: Coupled cluster CCSD energy : -8.0396787357840989
Iter. 9: Coupled cluster CCSD energy : -8.0396786353366547
Iter. 10: Coupled cluster CCSD energy : -8.0396785886262094
Iter. 11: Coupled cluster CCSD energy : -8.0396785788750336
CCSD energy converged to within 0.10D-07 is -8.039678578875
Final 2-norm of the CC vector function: 7.83205305D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0290597115
Total CCSD energy: -8.0396785789
+--------------------------------------------+
! 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: 1576
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 0.1300876459 3.5398649133
2 0.2302602333 6.2656996763
3 0.2487736986 6.7694766947
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909590932984535
@@ 1 2 -7.809418345587724
@@ 1 3 -7.790904880247264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4823 %
Double Excitation Contribution : 9.5177 %
||T1||/||T2|| : 3.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.882686 |
| 1 1 | 2 2 | 24 | | 0.214725 |
| 1 1 | 3 2 | 25 | | 0.256195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.109780 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.152744 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.130379 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.081949 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.133566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190244
Printed all double excitations greater than 0.061702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7033 %
Double Excitation Contribution : 8.2967 %
||T1||/||T2|| : 3.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.820270 |
| 1 1 | 3 2 | 25 | | -0.479642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083267 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118394 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092455 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090811 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085542 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113063 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.069968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.191524
Printed all double excitations greater than 0.057608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6039 %
Double Excitation Contribution : 8.3961 %
||T1||/||T2|| : 3.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.349041 |
| 1 1 | 2 2 | 24 | | 0.418708 |
| 1 1 | 3 2 | 25 | | 0.769058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.107184 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.059812 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102795 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.070547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066504 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101069 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071432 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.118894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1163062244 3.1648533573
2 0.2094403423 5.6991616244
3 0.2458640393 6.6903008372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.923372354505148
@@ 1 2 -7.830238236536228
@@ 1 3 -7.793814539559221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.0067 % / 1.3233 %
||T1||/||T2|| : 8.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.872923 |
| 1 1 | 2 2 | 24 | | 0.340170 |
| 1 1 | 3 2 | 25 | | 0.201151 |
| 1 1 | 4 2 | 26 | | 0.220808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041037 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046227 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033419 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.061799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
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 : 5.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4071 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5909 %
||T1||/||T2|| : 7.8600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.226247 |
| 1 1 | 2 2 | 24 | | 0.776349 |
| 1 1 | 3 2 | 25 | | -0.495892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061994 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031560 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032456 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026315 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048782 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027538 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8259 %
Double Excitation Contribution (+/-): 0.0036 % / 2.1704 %
||T1||/||T2|| : 6.7080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.391177 |
| 1 1 | 2 2 | 24 | | 0.316982 |
| 1 1 | 3 2 | 25 | | 0.766669 |
| 1 1 | 4 2 | 26 | | 0.324610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050821 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040176 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042332 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034555 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056906 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051515 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034634 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.029489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1665724968 4.5326682100
2 0.2533119168 6.8929678926
3 0.3303041006 8.9880317870
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.873106082045469
@@ 2 2 -7.786366662089360
@@ 2 3 -7.709374478293783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1126 %
Double Excitation Contribution : 9.8874 %
||T1||/||T2|| : 3.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.805624 |
| 2 1 | 2 2 | 13 | | 0.472964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.105350 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120364 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111310 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076799 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.124801 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068555 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071301 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077731 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189855
Printed all double excitations greater than 0.062889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9454 %
Double Excitation Contribution : 9.0546 %
||T1||/||T2|| : 3.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.502789 |
| 2 1 | 2 2 | 13 | | 0.785334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076773 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073004 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.100675 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111177 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112208 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070848 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.122861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.936254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.105255 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135295 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120071 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.102839 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1536891114 4.1820934603
2 0.2482199974 6.7544097185
3 0.3088929660 8.4054051781
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.885989467432823
@@ 2 2 -7.791458581450359
@@ 2 3 -7.730785612857026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1547 %
Double Excitation Contribution (+/-): 0.0055 % / 1.8398 %
||T1||/||T2|| : 7.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.776647 |
| 2 1 | 2 2 | 13 | | 0.537953 |
| 2 1 | 3 2 | 14 | | 0.263197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.043948 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052125 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046171 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033706 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055627 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028180 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032077 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031436 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8117 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1843 %
||T1||/||T2|| : 6.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.600144 |
| 2 1 | 2 2 | 13 | | 0.732938 |
| 2 1 | 3 2 | 14 | | 0.201655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037543 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046210 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038360 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031395 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047911 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043163 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050511 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.043860 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031437 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0253 %
Double Excitation Contribution (+/-): 0.0036 % / 1.9711 %
||T1||/||T2|| : 7.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.305951 |
| 2 1 | 3 2 | 14 | | 0.925513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030395 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.055774 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059267 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050390 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032006 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028105
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1665724968 4.5326682100
2 0.2533119168 6.8929678926
3 0.3303041006 8.9880317870
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.873106082045468
@@ 3 2 -7.786366662089362
@@ 3 3 -7.709374478293782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1126 %
Double Excitation Contribution : 9.8874 %
||T1||/||T2|| : 3.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.805624 |
| 3 1 | 2 2 | 13 | | 0.472964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.105350 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120364 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111310 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076799 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.124801 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068555 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071301 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077731 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189855
Printed all double excitations greater than 0.062889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9454 %
Double Excitation Contribution : 9.0546 %
||T1||/||T2|| : 3.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.502789 |
| 3 1 | 2 2 | 13 | | 0.785334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076773 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073004 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.100675 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111177 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112208 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070848 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.122861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.936254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.105255 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135295 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120071 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.102839 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1536891114 4.1820934603
2 0.2482199974 6.7544097185
3 0.3088929660 8.4054051781
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.885989467432823
@@ 3 2 -7.791458581450361
@@ 3 3 -7.730785612857027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1547 %
Double Excitation Contribution (+/-): 0.0055 % / 1.8398 %
||T1||/||T2|| : 7.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.776647 |
| 3 1 | 2 2 | 13 | | 0.537953 |
| 3 1 | 3 2 | 14 | | 0.263197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.043948 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052125 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046171 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033706 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055627 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028180 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032077 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031436 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8117 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1843 %
||T1||/||T2|| : 6.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.600144 |
| 3 1 | 2 2 | 13 | | 0.732938 |
| 3 1 | 3 2 | 14 | | 0.201655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037543 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046210 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038360 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031395 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047911 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043163 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050511 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.043860 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031437 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0253 %
Double Excitation Contribution (+/-): 0.0036 % / 1.9711 %
||T1||/||T2|| : 7.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.305951 |
| 3 1 | 3 2 | 14 | | 0.925513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030395 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.055774 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059267 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050390 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032006 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028105
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3263291681 8.8798683724
2 0.5659075500 15.3991277706
3 0.6844024146 18.6235370579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.713349410761924
@@ 4 2 -7.473771028866579
@@ 4 3 -7.355276164276942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5479 %
Double Excitation Contribution : 9.4521 %
||T1||/||T2|| : 3.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.948445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.117584 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.135904 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126269 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087469 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.190313
Printed all double excitations greater than 0.061488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1367 %
Double Excitation Contribution : 98.8633 %
||T1||/||T2|| : 0.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.025914 |
| 4 1 | 3 2 | 7 | | -0.102861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.412435 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372570 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.298364 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372570 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.279612 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239811 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.298364 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.021324
Printed all double excitations greater than 0.198860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0905 %
Double Excitation Contribution : 96.9095 %
||T1||/||T2|| : 0.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.052885 |
| 4 1 | 3 2 | 7 | | -0.166358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524374 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.517564 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.309943 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.309946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8749
Printed all single excitations greater than 0.035159
Printed all double excitations greater than 0.196885
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3261679437 8.8754812331
2 0.5588521840 15.2071414956
3 0.6658191025 18.1178594118
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.713510635172073
@@ 4 2 -7.480826394868650
@@ 4 3 -7.373859476400464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7189 %
Double Excitation Contribution (+/-): 0.0033 % / 2.2778 %
||T1||/||T2|| : 6.5451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.059993 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069622 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.063788 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045000 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0068 % / 99.9932 %
||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 2 2 | 12 12 | (-) 254 | -0.415775 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377050 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.311953 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377050 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.291730 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.257125 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.311953 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.257125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
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 : 18.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5313 %
Double Excitation Contribution (+/-): 0.0042 % / 99.4646 %
||T1||/||T2|| : 0.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.015448 |
| 4 1 | 2 2 | 6 | | 0.050920 |
| 4 1 | 3 2 | 7 | | 0.049800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519820 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368786 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.215932 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519820 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368786 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.215932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.014578
Printed all double excitations greater than 0.199468
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0396785788750336
Iter. 1: Coupled cluster CC3 energy : -8.0397438410671160
Iter. 2: Coupled cluster CC3 energy : -8.0397563467882271
Iter. 3: Coupled cluster CC3 energy : -8.0397621851488950
Iter. 4: Coupled cluster CC3 energy : -8.0397636932540006
Iter. 5: Coupled cluster CC3 energy : -8.0397635851269964
Iter. 6: Coupled cluster CC3 energy : -8.0397634593487073
Iter. 7: Coupled cluster CC3 energy : -8.0397634826991364
Iter. 8: Coupled cluster CC3 energy : -8.0397635010594044
Iter. 9: Coupled cluster CC3 energy : -8.0397635027368075
CC3 energy converged to within 0.10D-07 is -8.039763502737
Final 2-norm of the CC vector function: 1.51607559D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0396785789
Total CC3 energy: -8.0397635027
+--------------------------------------------+
! 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: 1576
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= 0.248774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298274009 3.5327832855
2 0.2302534441 6.2655149323
3 0.2486700502 6.7666562764
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909936101886113
@@ 1 2 -7.809510058663642
@@ 1 3 -7.791093452578758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.881569 |
| 1 1 | 2 2 | 24 | | 0.215150 |
| 1 1 | 3 2 | 25 | | 0.256630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6449 %
Double Excitation Contribution : 8.3551 %
||T1||/||T2|| : 3.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.819955 |
| 1 1 | 3 2 | 25 | | -0.479527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191463
Printed all double excitations greater than 0.057810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5048 %
Double Excitation Contribution : 8.4952 %
||T1||/||T2|| : 3.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.350257 |
| 1 1 | 2 2 | 24 | | 0.417383 |
| 1 1 | 3 2 | 25 | | 0.768559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108036 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.060153 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103751 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.071046 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066703 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101867 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071791 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.119406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058293
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= 0.248670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129827 3.532783
2 0.230253 6.265515
3 0.248670 6.766656
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 -7.791093449584642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.881569 |
| 1 1 | 2 2 | 24 | | 0.215150 |
| 1 1 | 3 2 | 25 | | 0.256630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6449 %
Double Excitation Contribution : 8.3551 %
||T1||/||T2|| : 3.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.819955 |
| 1 1 | 3 2 | 25 | | -0.479527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191463
Printed all double excitations greater than 0.057810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5048 %
Double Excitation Contribution : 8.4952 %
||T1||/||T2|| : 3.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.350257 |
| 1 1 | 2 2 | 24 | | 0.417383 |
| 1 1 | 3 2 | 25 | | 0.768559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108036 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.060153 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103751 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.071046 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066703 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101867 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071791 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.119406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058293
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= 0.230253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129828 3.532810
2 0.230254 6.265518
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 -7.809509952739586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.881569 |
| 1 1 | 2 2 | 24 | | 0.215149 |
| 1 1 | 3 2 | 25 | | 0.256631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6449 %
Double Excitation Contribution : 8.3551 %
||T1||/||T2|| : 3.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.819955 |
| 1 1 | 3 2 | 25 | | -0.479527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191463
Printed all double excitations greater than 0.057810
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129834 3.532951
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.909929946756363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.881569 |
| 1 1 | 2 2 | 24 | | 0.215149 |
| 1 1 | 3 2 | 25 | | 0.256631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.245864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1162657955 3.1637532311
2 0.2094605915 5.6997126318
3 0.2458181038 6.6890508686
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.923497707261738
@@ 1 2 -7.830302911249263
@@ 1 3 -7.793945398923515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.0071 % / 1.3402 %
||T1||/||T2|| : 8.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.872852 |
| 1 1 | 2 2 | 24 | | 0.339955 |
| 1 1 | 3 2 | 25 | | 0.201805 |
| 1 1 | 4 2 | 26 | | 0.220425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.0022 % / 1.6072 %
||T1||/||T2|| : 7.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.225129 |
| 1 1 | 2 2 | 24 | | 0.776316 |
| 1 1 | 3 2 | 25 | | -0.496161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8001 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1960 %
||T1||/||T2|| : 6.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.391664 |
| 1 1 | 2 2 | 24 | | 0.317747 |
| 1 1 | 3 2 | 25 | | 0.766603 |
| 1 1 | 4 2 | 26 | | 0.323156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051206 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040745 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042521 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034649 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057291 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051836 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034837 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029664
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= 0.245818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116266 3.163753
2 0.209461 5.699713
3 0.245818 6.689051
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 -7.793945399681658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.0071 % / 1.3402 %
||T1||/||T2|| : 8.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.872852 |
| 1 1 | 2 2 | 24 | | 0.339955 |
| 1 1 | 3 2 | 25 | | 0.201805 |
| 1 1 | 4 2 | 26 | | 0.220425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.0022 % / 1.6072 %
||T1||/||T2|| : 7.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.225129 |
| 1 1 | 2 2 | 24 | | 0.776316 |
| 1 1 | 3 2 | 25 | | -0.496161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8001 %
Double Excitation Contribution (+/-): 0.0039 % / 2.1960 %
||T1||/||T2|| : 6.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.391664 |
| 1 1 | 2 2 | 24 | | 0.317747 |
| 1 1 | 3 2 | 25 | | 0.766603 |
| 1 1 | 4 2 | 26 | | 0.323156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051206 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040745 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042521 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034649 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057291 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051836 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034837 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029664
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= 0.209461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116265 3.163739
2 0.209460 5.699697
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.830303470981553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.0071 % / 1.3402 %
||T1||/||T2|| : 8.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.872852 |
| 1 1 | 2 2 | 24 | | 0.339954 |
| 1 1 | 3 2 | 25 | | 0.201806 |
| 1 1 | 4 2 | 26 | | 0.220425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.0022 % / 1.6072 %
||T1||/||T2|| : 7.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.225128 |
| 1 1 | 2 2 | 24 | | 0.776317 |
| 1 1 | 3 2 | 25 | | -0.496161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025372
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116264 3.163704
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.923499516673944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.0071 % / 1.3402 %
||T1||/||T2|| : 8.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.872852 |
| 1 1 | 2 2 | 24 | | 0.339954 |
| 1 1 | 3 2 | 25 | | 0.201806 |
| 1 1 | 4 2 | 26 | | 0.220425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.330304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664459493 4.5292246769
2 0.2532244743 6.8905884617
3 0.3302780845 8.9873238523
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.873317553424681
@@ 2 2 -7.786539028429284
@@ 2 3 -7.709485418279101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.804590 |
| 2 1 | 2 2 | 13 | | 0.473512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.503652 |
| 2 1 | 2 2 | 13 | | 0.784158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7729 %
Double Excitation Contribution : 9.2271 %
||T1||/||T2|| : 3.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.935893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.060752
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= 0.330278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166446 4.529225
2 0.253224 6.890588
3 0.330278 8.987324
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 -7.709485417817282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.804590 |
| 2 1 | 2 2 | 13 | | 0.473512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.503652 |
| 2 1 | 2 2 | 13 | | 0.784158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7729 %
Double Excitation Contribution : 9.2271 %
||T1||/||T2|| : 3.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.935893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.060752
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= 0.253224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166449 4.529305
2 0.253227 6.890650
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.786536774370335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.804599 |
| 2 1 | 2 2 | 13 | | 0.473498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.503637 |
| 2 1 | 2 2 | 13 | | 0.784166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077231 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073297 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101592 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111782 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112842 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071126 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166452 4.529391
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.873311429243917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.804599 |
| 2 1 | 2 2 | 13 | | 0.473498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.308893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536290079 4.1804579610
2 0.2481780926 6.7532694310
3 0.3088675074 8.4047124142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886134494789620
@@ 2 2 -7.791585410108421
@@ 2 3 -7.730895995322114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.776242 |
| 2 1 | 2 2 | 13 | | 0.538329 |
| 2 1 | 3 2 | 14 | | 0.263013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.600554 |
| 2 1 | 2 2 | 13 | | 0.732553 |
| 2 1 | 3 2 | 14 | | 0.201039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0039 % / 1.9939 %
||T1||/||T2|| : 7.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.305085 |
| 2 1 | 3 2 | 14 | | 0.925674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
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= 0.308868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153629 4.180458
2 0.248178 6.753269
3 0.308868 8.404712
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 -7.730895995759701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.776242 |
| 2 1 | 2 2 | 13 | | 0.538329 |
| 2 1 | 3 2 | 14 | | 0.263013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.600554 |
| 2 1 | 2 2 | 13 | | 0.732553 |
| 2 1 | 3 2 | 14 | | 0.201039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0039 % / 1.9939 %
||T1||/||T2|| : 7.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.305085 |
| 2 1 | 3 2 | 14 | | 0.925674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
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= 0.248178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153628 4.180442
2 0.248177 6.753246
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.791586267323828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.776246 |
| 2 1 | 2 2 | 13 | | 0.538325 |
| 2 1 | 3 2 | 14 | | 0.263012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.600550 |
| 2 1 | 2 2 | 13 | | 0.732556 |
| 2 1 | 3 2 | 14 | | 0.201041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046469 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153628 4.180420
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.886135907924699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.776246 |
| 2 1 | 2 2 | 13 | | 0.538325 |
| 2 1 | 3 2 | 14 | | 0.263012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.330304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664459493 4.5292246769
2 0.2532244743 6.8905884617
3 0.3302780845 8.9873238523
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.873317553424681
@@ 3 2 -7.786539028429284
@@ 3 3 -7.709485418279102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.804590 |
| 3 1 | 2 2 | 13 | | 0.473512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.503652 |
| 3 1 | 2 2 | 13 | | 0.784158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7729 %
Double Excitation Contribution : 9.2271 %
||T1||/||T2|| : 3.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.935893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.060752
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= 0.330278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166446 4.529225
2 0.253224 6.890588
3 0.330278 8.987324
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 -7.709485417817282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.804590 |
| 3 1 | 2 2 | 13 | | 0.473512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.503652 |
| 3 1 | 2 2 | 13 | | 0.784158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7729 %
Double Excitation Contribution : 9.2271 %
||T1||/||T2|| : 3.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.935893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.060752
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= 0.253224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166449 4.529305
2 0.253227 6.890650
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.786536774370337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.804599 |
| 3 1 | 2 2 | 13 | | 0.473498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8526 %
Double Excitation Contribution : 9.1474 %
||T1||/||T2|| : 3.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.503637 |
| 3 1 | 2 2 | 13 | | 0.784166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077231 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073297 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101592 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111782 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112842 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071126 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166452 4.529391
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.873311429243917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0059 %
Double Excitation Contribution : 9.9941 %
||T1||/||T2|| : 3.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.804599 |
| 3 1 | 2 2 | 13 | | 0.473498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189743
Printed all double excitations greater than 0.063227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.308893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536290079 4.1804579610
2 0.2481780926 6.7532694310
3 0.3088675074 8.4047124142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886134494789619
@@ 3 2 -7.791585410108422
@@ 3 3 -7.730895995322114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.776242 |
| 3 1 | 2 2 | 13 | | 0.538329 |
| 3 1 | 3 2 | 14 | | 0.263013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.600554 |
| 3 1 | 2 2 | 13 | | 0.732553 |
| 3 1 | 3 2 | 14 | | 0.201039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0039 % / 1.9939 %
||T1||/||T2|| : 7.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.305085 |
| 3 1 | 3 2 | 14 | | 0.925674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
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= 0.308868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153629 4.180458
2 0.248178 6.753269
3 0.308868 8.404712
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 -7.730895995759701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.776242 |
| 3 1 | 2 2 | 13 | | 0.538329 |
| 3 1 | 3 2 | 14 | | 0.263013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.600554 |
| 3 1 | 2 2 | 13 | | 0.732553 |
| 3 1 | 3 2 | 14 | | 0.201039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0039 % / 1.9939 %
||T1||/||T2|| : 7.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.305085 |
| 3 1 | 3 2 | 14 | | 0.925674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
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= 0.248178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153628 4.180442
2 0.248177 6.753246
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.791586267323829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.776246 |
| 3 1 | 2 2 | 13 | | 0.538325 |
| 3 1 | 3 2 | 14 | | 0.263012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2074 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.600550 |
| 3 1 | 2 2 | 13 | | 0.732556 |
| 3 1 | 3 2 | 14 | | 0.201041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046469 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153628 4.180420
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.886135907924699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1327 %
Double Excitation Contribution (+/-): 0.0058 % / 1.8615 %
||T1||/||T2|| : 7.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.776246 |
| 3 1 | 2 2 | 13 | | 0.538325 |
| 3 1 | 3 2 | 14 | | 0.263012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.684402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3262781852 8.8784810581
2 0.5629852813 15.3196087941
3 0.6815944883 18.5471294956
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.713485317490650
@@ 4 2 -7.476778221431760
@@ 4 3 -7.358169014469243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4546 %
Double Excitation Contribution : 9.5454 %
||T1||/||T2|| : 3.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118595 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136679 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126914 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.190215
Printed all double excitations greater than 0.061791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1014 %
Double Excitation Contribution : 98.8986 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.026152 |
| 4 1 | 3 2 | 7 | | -0.101074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413150 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374009 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296576 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374008 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281156 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239175 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296576 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.020989
Printed all double excitations greater than 0.198896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9059 %
Double Excitation Contribution : 97.0941 %
||T1||/||T2|| : 0.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.051367 |
| 4 1 | 3 2 | 7 | | -0.161280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524989 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.521194 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.308755 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.308761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8755
Printed all single excitations greater than 0.034093
Printed all double excitations greater than 0.197073
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= 0.681594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326278 8.878483
2 0.562987 15.319667
3 0.681597 18.547185
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.358166968015789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4546 %
Double Excitation Contribution : 9.5454 %
||T1||/||T2|| : 3.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118595 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136679 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126914 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.190215
Printed all double excitations greater than 0.061791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1014 %
Double Excitation Contribution : 98.8986 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.026151 |
| 4 1 | 3 2 | 7 | | -0.101074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413149 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374009 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296576 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374008 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281157 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239176 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296576 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.020990
Printed all double excitations greater than 0.198896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9059 %
Double Excitation Contribution : 97.0941 %
||T1||/||T2|| : 0.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.051367 |
| 4 1 | 3 2 | 7 | | -0.161280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524989 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.521193 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.308754 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.308761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8755
Printed all single excitations greater than 0.034093
Printed all double excitations greater than 0.197073
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= 0.562987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326281 8.878565
2 0.563074 15.322025
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.476689410888542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4547 %
Double Excitation Contribution : 9.5453 %
||T1||/||T2|| : 3.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118597 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136681 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126915 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.190215
Printed all double excitations greater than 0.061791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1018 %
Double Excitation Contribution : 98.8982 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.026139 |
| 4 1 | 3 2 | 7 | | -0.101094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413135 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373988 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296602 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373988 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281146 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239182 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296602 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.020993
Printed all double excitations greater than 0.198895
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326287 8.878723
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.713476408784421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118524 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136620 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126873 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087811 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.665819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261476789 8.8749297993
2 0.5558395386 15.1251632433
3 0.6629494477 18.0397721320
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.713615823852477
@@ 4 2 -7.483923964158289
@@ 4 3 -7.376814055079581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.0035 % / 2.3029 %
||T1||/||T2|| : 6.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0067 % / 99.9933 %
||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 2 2 | 12 12 | (-) 254 | -0.416183 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378447 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.309976 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378447 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293686 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256533 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309976 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256533 |
+=============================================================================+
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 : 18.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5121 %
Double Excitation Contribution (+/-): 0.0042 % / 99.4838 %
||T1||/||T2|| : 0.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.015150 |
| 4 1 | 2 2 | 6 | | 0.050336 |
| 4 1 | 3 2 | 7 | | 0.048544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.522248 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.364685 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.218493 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.522248 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.364685 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.218493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.014312
Printed all double excitations greater than 0.199487
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= 0.662949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326148 8.874928
2 0.555842 15.125224
3 0.662952 18.039830
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.376811925949107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.0035 % / 2.3029 %
||T1||/||T2|| : 6.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0067 % / 99.9933 %
||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 2 2 | 12 12 | (-) 254 | -0.416183 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378447 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.309976 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378447 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293686 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256533 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309976 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256533 |
+=============================================================================+
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 : 18.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5121 %
Double Excitation Contribution (+/-): 0.0042 % / 99.4838 %
||T1||/||T2|| : 0.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.015150 |
| 4 1 | 2 2 | 6 | | 0.050336 |
| 4 1 | 3 2 | 7 | | 0.048544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.522248 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.364685 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.218493 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.522248 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.364685 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.218493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.014312
Printed all double excitations greater than 0.199487
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= 0.555842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326145 8.874864
2 0.555923 15.127425
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.483840844358659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.0035 % / 2.3029 %
||T1||/||T2|| : 6.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0067 % / 99.9933 %
||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 2 2 | 12 12 | (-) 254 | -0.416167 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378428 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.310001 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378428 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293679 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256546 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.310001 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256546 |
+=============================================================================+
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= 0.326145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326141 8.874738
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.713622876184211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.0035 % / 2.3029 %
||T1||/||T2|| : 6.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9866670432
Total MP2 energy: -8.0289076554
Total CC2 energy: -8.0290597115
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1388224 | 3.77755 | 30468.001 | 95.74 |
| ^1A1 | 2 | 0.2380404 | 6.47741 | 52243.831 | 96.43 |
| ^1A1 | 3 | 0.2546661 | 6.92982 | 55892.749 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1194915 | 3.25153 | 26225.345 | 99.47 |
| ^3A1 | 2 | 0.2124626 | 5.78140 | 46630.139 | 99.31 |
| ^3A1 | 3 | 0.2512560 | 6.83702 | 55144.320 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1750655 | 4.76377 | 38422.426 | 95.15 |
| ^1B1 | 2 | 0.2599871 | 7.07461 | 57060.571 | 95.44 |
| ^1B1 | 3 | 0.3392155 | 9.23052 | 74449.192 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1596624 | 4.34463 | 35041.836 | 99.38 |
| ^3B1 | 2 | 0.2537764 | 6.90561 | 55697.491 | 98.98 |
| ^3B1 | 3 | 0.3149074 | 8.56907 | 69114.187 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1750655 | 4.76377 | 38422.426 | 95.15 |
| ^1B2 | 2 | 0.2599871 | 7.07461 | 57060.571 | 95.44 |
| ^1B2 | 3 | 0.3392155 | 9.23052 | 74449.192 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1596624 | 4.34463 | 35041.836 | 99.38 |
| ^3B2 | 2 | 0.2537764 | 6.90561 | 55697.491 | 98.98 |
| ^3B2 | 3 | 0.3149074 | 8.56907 | 69114.187 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3340706 | 9.09052 | 73320.030 | 95.28 |
| ^1A2 | 2 | 0.6660181 | 18.12327 | 146174.066 | 0.08 |
| ^1A2 | 3 | 0.7516914 | 20.45456 | 164977.181 | 5.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3349188 | 9.11360 | 73506.170 | 99.17 |
| ^3A2 | 2 | 0.6657363 | 18.11561 | 146112.235 | 0.00 |
| ^3A2 | 3 | 0.7523966 | 20.47375 | 165131.972 | 3.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8902372824
2 ^1A1 -7.7910193001
3 ^1A1 -7.7743936080
1 ^3A1 -7.9095682450
2 ^3A1 -7.8165971615
3 ^3A1 -7.7778036992
1 ^1B1 -7.8539942558
2 ^1B1 -7.7690726167
3 ^1B1 -7.6898442281
1 ^3B1 -7.8693973572
2 ^3B1 -7.7752832675
3 ^3B1 -7.7141523025
1 ^1B2 -7.8539942558
2 ^1B2 -7.7690726167
3 ^1B2 -7.6898442281
1 ^3B2 -7.8693973572
2 ^3B2 -7.7752832675
3 ^3B2 -7.7141523025
1 ^1A2 -7.6949890729
2 ^1A2 -7.3630416566
3 ^1A2 -7.2773683590
1 ^3A2 -7.6941409557
2 ^3A2 -7.3633233799
3 ^3A2 -7.2766630793
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0290597115
Total CCSD energy: -8.0396785789
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1300876 | 3.53986 | 28550.938 | 90.48 |
| ^1A1 | 2 | 0.2302602 | 6.26570 | 50536.279 | 91.70 |
| ^1A1 | 3 | 0.2487737 | 6.76948 | 54599.515 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1163062 | 3.16485 | 25526.265 | 98.67 |
| ^3A1 | 2 | 0.2094403 | 5.69916 | 45966.842 | 98.41 |
| ^3A1 | 3 | 0.2458640 | 6.69030 | 53960.919 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1665725 | 4.53267 | 36558.437 | 90.11 |
| ^1B1 | 2 | 0.2533119 | 6.89297 | 55595.539 | 90.95 |
| ^1B1 | 3 | 0.3303041 | 8.98803 | 72493.370 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1536891 | 4.18209 | 33730.861 | 98.15 |
| ^3B1 | 2 | 0.2482200 | 6.75441 | 54477.992 | 97.81 |
| ^3B1 | 3 | 0.3088930 | 8.40541 | 67794.169 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1665725 | 4.53267 | 36558.437 | 90.11 |
| ^1B2 | 2 | 0.2533119 | 6.89297 | 55595.539 | 90.95 |
| ^1B2 | 3 | 0.3303041 | 8.98803 | 72493.370 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1536891 | 4.18209 | 33730.861 | 98.15 |
| ^3B2 | 2 | 0.2482200 | 6.75441 | 54477.992 | 97.81 |
| ^3B2 | 3 | 0.3088930 | 8.40541 | 67794.169 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3263292 | 8.87987 | 71620.973 | 90.55 |
| ^1A2 | 2 | 0.5659076 | 15.39913 | 124202.350 | 1.14 |
| ^1A2 | 3 | 0.6844024 | 18.62354 | 150208.966 | 3.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3261679 | 8.87548 | 71585.589 | 97.72 |
| ^3A2 | 2 | 0.5588522 | 15.20714 | 122653.876 | 0.00 |
| ^3A2 | 3 | 0.6658191 | 18.11786 | 146130.401 | 0.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9095909330
2 ^1A1 -7.8094183456
3 ^1A1 -7.7909048802
1 ^3A1 -7.9233723545
2 ^3A1 -7.8302382365
3 ^3A1 -7.7938145396
1 ^1B1 -7.8731060820
2 ^1B1 -7.7863666621
3 ^1B1 -7.7093744783
1 ^3B1 -7.8859894674
2 ^3B1 -7.7914585815
3 ^3B1 -7.7307856129
1 ^1B2 -7.8731060820
2 ^1B2 -7.7863666621
3 ^1B2 -7.7093744783
1 ^3B2 -7.8859894674
2 ^3B2 -7.7914585815
3 ^3B2 -7.7307856129
1 ^1A2 -7.7133494108
2 ^1A2 -7.4737710289
3 ^1A2 -7.3552761643
1 ^3A2 -7.7135106352
2 ^3A2 -7.4808263949
3 ^3A2 -7.3738594764
Total SCF energy: -7.9866670432
Total RSTAR energy: -8.0396785789
Total CC3 energy: -8.0397635027
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1298336 | 3.53295 | 28495.172 | 90.33 |
| ^1A1 | 2 | 0.2302535 | 6.26552 | 50534.813 | 91.64 |
| ^1A1 | 3 | 0.2486701 | 6.76666 | 54576.768 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1162640 | 3.16370 | 25516.995 | 98.65 |
| ^3A1 | 2 | 0.2094600 | 5.69970 | 45971.163 | 98.39 |
| ^3A1 | 3 | 0.2458181 | 6.68905 | 53950.837 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1664521 | 4.52939 | 36532.007 | 90.01 |
| ^1B1 | 2 | 0.2532267 | 6.89065 | 55576.842 | 90.85 |
| ^1B1 | 3 | 0.3302781 | 8.98732 | 72487.660 | 90.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1536276 | 4.18042 | 33717.359 | 98.13 |
| ^3B1 | 2 | 0.2481772 | 6.75325 | 54468.607 | 97.79 |
| ^3B1 | 3 | 0.3088675 | 8.40471 | 67788.582 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1664521 | 4.52939 | 36532.007 | 90.01 |
| ^1B2 | 2 | 0.2532267 | 6.89065 | 55576.842 | 90.85 |
| ^1B2 | 3 | 0.3302781 | 8.98732 | 72487.660 | 90.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1536276 | 4.18042 | 33717.359 | 98.13 |
| ^3B2 | 2 | 0.2481772 | 6.75325 | 54468.607 | 97.79 |
| ^3B2 | 3 | 0.3088675 | 8.40471 | 67788.582 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3262871 | 8.87872 | 71611.739 | 90.46 |
| ^1A2 | 2 | 0.5630741 | 15.32203 | 123580.478 | 1.10 |
| ^1A2 | 3 | 0.6815965 | 18.54719 | 149593.147 | 2.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3261406 | 8.87474 | 71579.593 | 97.69 |
| ^3A2 | 2 | 0.5559227 | 15.12743 | 122010.919 | 0.00 |
| ^3A2 | 3 | 0.6629516 | 18.03983 | 145501.052 | 0.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9099299468
2 ^1A1 -7.8095099527
3 ^1A1 -7.7910934496
1 ^3A1 -7.9234995167
2 ^3A1 -7.8303034710
3 ^3A1 -7.7939453997
1 ^1B1 -7.8733114292
2 ^1B1 -7.7865367744
3 ^1B1 -7.7094854178
1 ^3B1 -7.8861359079
2 ^3B1 -7.7915862673
3 ^3B1 -7.7308959958
1 ^1B2 -7.8733114292
2 ^1B2 -7.7865367744
3 ^1B2 -7.7094854178
1 ^3B2 -7.8861359079
2 ^3B2 -7.7915862673
3 ^3B2 -7.7308959958
1 ^1A2 -7.7134764088
2 ^1A2 -7.4766894109
3 ^1A2 -7.3581669680
1 ^3A2 -7.7136228762
2 ^3A2 -7.4838408444
3 ^3A2 -7.3768119259
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 607.402 105.259
Date and time (Linux) : Wed Oct 9 17:25:58 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 8 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 17:25:58 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink