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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) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.49576084 -1.26009828 -4.20323542
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
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
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -457.607739078 2.77D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994587
@ MULPOP H 0.24; Cl -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.001147244 4.65D-01 -3.93D-01 5 2 2 0
Virial theorem: -V/T = 1.985649
@ MULPOP H -1.08; Cl 1.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.018008360 1.19D-01 -1.69D-02 5 2 2 0
Virial theorem: -V/T = 1.987032
@ MULPOP H -1.11; Cl 1.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.019575639 2.10D-02 -1.57D-03 5 2 2 0
Virial theorem: -V/T = 1.986854
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 5 -458.019638836 3.07D-03 -6.32D-05 5 2 2 0
Virial theorem: -V/T = 1.986831
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 6 -458.019640141 4.41D-04 -1.31D-06 5 2 2 0
Virial theorem: -V/T = 1.986838
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 7 -458.019640163 9.87D-05 -2.11D-08 5 2 2 0
Virial theorem: -V/T = 1.986836
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 8 -458.019640164 1.46D-05 -1.09D-09 5 2 2 0
Virial theorem: -V/T = 1.986836
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 9 -458.019640164 4.19D-07 -2.73D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.019640163687 4.19D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86435084 -10.69601847 -8.20690155 -1.32693782 -0.70050989
0.21395753 0.49761221 0.79241383 0.95760217 1.19708970
2.25782450 3.44434113 5.84793011
2 B1 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
3 B2 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
4 A2 0.95760217
E(LUMO) : 0.21395753 au (symmetry 1)
- E(HOMO) : -0.50449111 au (symmetry 3)
------------------------------------------
gap : 0.71844864 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.019640163687
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.019640163687
@ Final gradient norm: 0.000000419287
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0005 -0.1172 -0.2224 1.4278 1.1681 0.2988 1.8024
2 H :s 0.0002 0.0492 0.1028 -0.5786 -0.5041 -3.2895 0.6150
3 H :pz -0.0002 -0.0191 -0.0336 0.1473 0.0953 0.0118 -0.1017
4 Cl :s 1.0000 0.0068 0.0127 -0.0553 -0.0399 -0.0549 -0.0013
5 Cl :s 0.0005 -0.9551 0.1376 -0.3804 -0.2757 -0.3302 -0.0294
6 Cl :s 0.0010 0.0710 0.1491 0.2597 -0.8729 -0.2156 -0.2087
7 Cl :s 0.0002 -0.0216 -0.0489 -0.1537 -0.1703 2.9754 -1.9336
8 Cl :pz -0.0002 0.0399 0.9735 0.1457 0.1109 0.0239 0.0463
9 Cl :pz -0.0001 -0.0371 -0.0752 -0.0341 -0.6278 -0.0154 -0.2738
10 Cl :pz -0.0000 0.0097 0.0234 0.1094 0.1256 -0.6290 1.7550
11 Cl :dxx -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
12 Cl :dyy -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
13 Cl :dzz -0.0003 0.0035 0.0027 0.0330 0.0451 -0.0321 0.1236
Orbital 8 9 10 11 12 13
1 H :s -1.2955 0.0000 -0.8053 -1.7143 -1.2918 15.4367
2 H :s -0.3167 -0.0000 -3.0317 0.1860 -1.6782 -7.6699
3 H :pz -0.2451 0.0000 -0.3360 1.9936 -0.1863 2.3101
4 Cl :s -0.0339 -0.0000 -0.1911 -0.2879 -0.0357 -0.9538
5 Cl :s -0.1820 -0.0000 -1.2544 -1.9250 0.4584 -6.4804
6 Cl :s -0.5436 -0.0000 -2.9535 -3.7308 3.4549 -12.5048
7 Cl :s 2.8165 -0.0000 7.7388 3.5932 3.8568 5.5552
8 Cl :pz -0.2579 0.0000 -0.0178 -0.0831 -0.1031 1.8332
9 Cl :pz -1.6126 0.0000 0.3449 -1.1856 -0.2180 6.4898
10 Cl :pz 1.0824 -0.0000 -1.5707 -0.2043 -0.8068 -2.7857
11 Cl :dxx -0.0255 -0.5000 -0.3999 -0.0212 -1.3059 0.6296
12 Cl :dyy -0.0255 0.5000 -0.3999 -0.0212 -1.3059 0.6296
13 Cl :dzz -0.4986 0.0000 -0.0232 1.1360 -1.1428 -0.5439
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0018 -0.0444 0.1683 -0.1258 2.7647
2 Cl :px 0.9995 0.0062 0.1423 0.0764 -0.7314
3 Cl :px -0.0037 -0.9863 1.5458 0.5650 -3.0279
4 Cl :px 0.0009 0.0182 -1.9331 -0.5095 1.4479
5 Cl :dxz -0.0009 0.0194 -0.1112 0.8983 1.7278
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0018 -0.0444 0.1683 -0.1258 2.7647
2 Cl :py 0.9995 0.0062 0.1423 0.0764 -0.7314
3 Cl :py -0.0037 -0.9863 1.5458 0.5650 -3.0279
4 Cl :py 0.0009 0.0182 -1.9331 -0.5095 1.4479
5 Cl :dyz -0.0009 0.0194 -0.1112 0.8983 1.7278
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -458.1740167154317760
Iter. 1: Coupled cluster CC2 energy : -458.1740153716006034
Iter. 2: Coupled cluster CC2 energy : -458.1743558204978513
Iter. 3: Coupled cluster CC2 energy : -458.1743667530166135
Iter. 4: Coupled cluster CC2 energy : -458.1743625678267904
Iter. 5: Coupled cluster CC2 energy : -458.1743627293237182
Iter. 6: Coupled cluster CC2 energy : -458.1743628098731165
Iter. 7: Coupled cluster CC2 energy : -458.1743628001701154
CC2 energy converged to within 0.10D-07 is -458.174362800170
Final 2-norm of the CC vector function: 8.68810106D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total MP2 energy: -458.1740167154
Total CC2 energy: -458.1743628002
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112324782 16.6324818068
2 0.8217306720 22.3604290341
3 0.8473145869 23.0566027706
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.563130321936910
@@ 1 2 -457.352632128124640
@@ 1 3 -457.327048213278715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0334 %
Double Excitation Contribution : 2.9666 %
||T1||/||T2|| : 5.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.035741 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065443 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050932 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050635 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050933 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution : 2.1381 %
||T1||/||T2|| : 6.7653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.896047 |
| 2 2 | 1 2 | 44 | | 0.259955 |
| 3 3 | 1 2 | 50 | | 0.259954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054236 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.030924 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.030924 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030622 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7558 %
Double Excitation Contribution : 1.2442 %
||T1||/||T2|| : 8.9092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.700417 |
| 3 3 | 1 2 | 50 | | 0.700419 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025031 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022309
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5948187945 16.1858427535
2 0.7309580487 19.8903803036
3 0.7819359788 21.2775603466
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.579544005631249
@@ 1 2 -457.443404751505057
@@ 1 3 -457.392426821376034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1401 %
Double Excitation Contribution (+/-): 0.2098 % / 0.6501 %
||T1||/||T2|| : 10.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029694 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020213 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024935 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024681 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020213 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024935 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6756 %
Double Excitation Contribution (+/-): 0.0864 % / 0.2380 %
||T1||/||T2|| : 17.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.805785 |
| 2 2 | 1 2 | 44 | | -0.388703 |
| 3 3 | 1 2 | 50 | | -0.388705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011465 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013175 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5971 %
Double Excitation Contribution (+/-): 0.1034 % / 0.2995 %
||T1||/||T2|| : 15.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.531216 |
| 2 2 | 1 2 | 44 | | 0.571980 |
| 3 3 | 1 2 | 50 | | 0.571968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003604 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005441 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004329 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007504 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006521 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003684 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.002782 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002944 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003063 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.007726 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003398 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003344 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005177 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003207 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006692 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007024 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003758 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004753 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004753 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006414 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009385 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004893 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008572 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003598 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005580 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004102 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005687 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002683 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005711 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003438 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003994 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005177 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003207 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006692 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007025 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003757 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004753 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004753 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006414 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009385 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004893 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008572 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003598 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005580 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004103 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005687 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002683 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005711 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003438 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003994 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008825 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002879 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002879 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004482 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003203 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006003 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002845 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008377 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005605 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003850 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.009234 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003607 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003556 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005262 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004467 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008877 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005354 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008440 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003883 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004142 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003758 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.009234 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005687 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008877 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002683 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004142 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003986 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004899 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.006678 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003124 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004899 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.006678 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007752 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003124 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003202 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006002 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002845 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008377 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003757 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.009233 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005687 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008877 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002683 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004142 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005605 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003849 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.009233 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003607 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003556 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005262 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004467 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008877 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005354 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008440 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003883 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004142 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004898 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.006678 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003124 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003987 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004898 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.006678 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003124 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.002539
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4359922880 11.8639536626
2 0.6536599735 17.7869926807
3 0.8922911420 24.2804770922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.738370512122970
@@ 2 2 -457.520702826701495
@@ 2 3 -457.282071658167638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0101 %
Double Excitation Contribution : 1.9899 %
||T1||/||T2|| : 7.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.986966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.029254 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.065120 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049645 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.028499 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.028499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5477 %
Double Excitation Contribution : 1.4523 %
||T1||/||T2|| : 8.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.977629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029700 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024301 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034484 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034820 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.028026 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.028026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0822 %
Double Excitation Contribution : 1.9178 %
||T1||/||T2|| : 7.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.970287 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027900 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.030005 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045334 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029001 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028689 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4198628908 11.4250504378
2 0.6026789978 16.3997297643
3 0.8578070186 23.3421163618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.754499909342996
@@ 2 2 -457.571683802374878
@@ 2 3 -457.316555781544878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.1642 % / 0.4319 %
||T1||/||T2|| : 12.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990852 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025637 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018961 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024483 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6630 %
Double Excitation Contribution (+/-): 0.0730 % / 0.2641 %
||T1||/||T2|| : 17.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016237 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013409 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5064 %
Double Excitation Contribution (+/-): 0.1129 % / 0.3807 %
||T1||/||T2|| : 14.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.209835 |
| 1 2 | 3 2 | 26 | | 0.950477 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016422 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014051
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4359922880 11.8639536626
2 0.6536599735 17.7869926807
3 0.8922911420 24.2804770922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.738370512122970
@@ 3 2 -457.520702826701495
@@ 3 3 -457.282071658167638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0101 %
Double Excitation Contribution : 1.9899 %
||T1||/||T2|| : 7.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.986966 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.028499 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.029254 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049645 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.065120 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.028499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5477 %
Double Excitation Contribution : 1.4523 %
||T1||/||T2|| : 8.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.977629 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.028026 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024301 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029700 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034484 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034820 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.028026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0822 %
Double Excitation Contribution : 1.9178 %
||T1||/||T2|| : 7.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.970287 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029001 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028689 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027900 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.030005 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.045334 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027697
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4198628908 11.4250504378
2 0.6026789978 16.3997297643
3 0.8578070186 23.3421163618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.754499909342996
@@ 3 2 -457.571683802374878
@@ 3 3 -457.316555781544878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.1642 % / 0.4319 %
||T1||/||T2|| : 12.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990852 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024483 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025637 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016816 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6630 %
Double Excitation Contribution (+/-): 0.0730 % / 0.2641 %
||T1||/||T2|| : 17.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966879 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013409 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016237 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5064 %
Double Excitation Contribution (+/-): 0.1129 % / 0.3807 %
||T1||/||T2|| : 14.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.209835 |
| 1 3 | 3 2 | 28 | | 0.950477 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016422 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014051
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8470427959 23.0492069613
2 0.8473146999 23.0566058460
3 0.9661218627 26.2895132004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.327320004276714
@@ 4 2 -457.327048100260868
@@ 4 3 -457.208240937438291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6286 %
Double Excitation Contribution : 1.3714 %
||T1||/||T2|| : 8.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.698345 |
| 3 2 | 1 2 | 9 | | 0.698396 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024983 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024982 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024981 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5785 %
Double Excitation Contribution : 1.4215 %
||T1||/||T2|| : 8.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699761 |
| 3 2 | 1 2 | 9 | | 0.699816 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.025008 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6471 %
Double Excitation Contribution : 1.3529 %
||T1||/||T2|| : 8.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698694 |
| 3 2 | 2 2 | 10 | | -0.698700 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026010 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026010 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026009 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023263
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8097741756 22.0350762166
2 0.8490853363 23.1047873126
3 0.9221930341 25.0941489668
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.364588624530938
@@ 4 2 -457.325277463887517
@@ 4 3 -457.252169766065549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6408 %
Double Excitation Contribution (+/-): 0.0875 % / 0.2717 %
||T1||/||T2|| : 16.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700437 |
| 3 2 | 1 2 | 9 | | 0.700438 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5808 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3325 %
||T1||/||T2|| : 15.4133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701912 |
| 3 2 | 1 2 | 9 | | -0.701912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010553 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004021 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008194 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004021 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003179 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003814 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005379 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003179 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008077 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005379 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008194 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008077 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006817 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005044 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007164 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004978 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007164 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004034 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003674 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006820 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006820 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005933 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002913 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003009 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004459 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003009 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005438 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007164 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006820 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003009 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005933 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006817 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004034 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002913 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005044 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003674 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007164 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006820 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003009 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004978 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004459 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006583 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002751 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004897 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004185 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008965 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.011055 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006398 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006821 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006582 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006582 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.011080 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006399 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005288 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006975 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006822 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003673 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002875 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002751 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004579 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002751 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006583 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002751 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008965 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004185 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004897 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005421 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005288 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004266 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004579 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004185 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003050 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004185 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007124 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005547 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003874 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005438 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007124 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002654 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011663 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002604 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002860 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004360 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005716 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004563 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005547 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004405 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003933 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004608 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005754 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003044 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005671 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003006 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007124 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005547 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004407 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003455 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004945 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004408 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003455 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003874 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005438 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007124 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002654 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004405 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003933 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004360 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005716 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004563 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005547 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011663 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004945 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002604 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003044 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005671 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003006 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004608 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005754 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199580
Printed all double excitations greater than 0.002590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7245 %
Double Excitation Contribution (+/-): 0.0557 % / 0.2198 %
||T1||/||T2|| : 19.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694922 |
| 3 2 | 2 2 | 10 | | 0.694922 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.012121 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.012122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010498
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -458.1743628001701154
Iter. 1: Coupled cluster CCSD energy : -458.1858763521101992
Iter. 2: Coupled cluster CCSD energy : -458.1881250222273252
Iter. 3: Coupled cluster CCSD energy : -458.1881839113599426
Iter. 4: Coupled cluster CCSD energy : -458.1881787275505076
Iter. 5: Coupled cluster CCSD energy : -458.1881776393565815
Iter. 6: Coupled cluster CCSD energy : -458.1881783425407662
Iter. 7: Coupled cluster CCSD energy : -458.1881782849425804
Iter. 8: Coupled cluster CCSD energy : -458.1881782812104689
CCSD energy converged to within 0.10D-07 is -458.188178281210
Final 2-norm of the CC vector function: 5.31033972D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1743628002
Total CCSD energy: -458.1881782812
+--------------------------------------------+
! 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: 2705
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 0.6010953565 16.3566366921
2 0.8113817156 22.0788196045
3 0.8420810133 22.9141899900
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.587082924725053
@@ 1 2 -457.376796565596578
@@ 1 3 -457.346097267867435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1654 %
Double Excitation Contribution : 4.8346 %
||T1||/||T2|| : 4.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.084488 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055193 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066798 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055193 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066798 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045065 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8472 %
Double Excitation Contribution : 4.1528 %
||T1||/||T2|| : 4.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.888252 |
| 2 2 | 1 2 | 44 | | 0.255188 |
| 3 3 | 1 2 | 50 | | 0.255188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080775 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046539 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.043739 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.043739 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046539 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.043739 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.043739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5546 %
Double Excitation Contribution : 2.4454 %
||T1||/||T2|| : 6.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.696672 |
| 3 3 | 1 2 | 50 | | 0.696672 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.008385 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.007177 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.013378 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011301 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.008385 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.007177 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.013378 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011301 |
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.028218 |
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.015194 |
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.014924 |
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.008467 |
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.028218 |
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.015194 |
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.014924 |
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.008467 |
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011921 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010247 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018653 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009440 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021915 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006466 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013792 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.008037 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016971 |
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007939 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012287 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017163 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012338 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008449 |
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007695 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009560 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029141 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020136 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.023439 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024272 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.030568 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028307 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019178 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.014931 |
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014296 |
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013168 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.022780 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.014279 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008693 |
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012941 |
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011921 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010247 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018653 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009440 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021915 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006466 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029141 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020136 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013792 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.008037 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016971 |
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007939 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012287 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017163 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012338 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008449 |
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007695 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009560 |
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012941 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.014279 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008693 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.023439 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024272 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.030568 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028307 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019178 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.014931 |
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014296 |
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013168 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.022780 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021109 |
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017978 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021109 |
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006255
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.5861593206 15.9502064807
2 0.7271319896 19.7862679399
3 0.7776761140 21.1616435302
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.602018960625117
@@ 1 2 -457.461046291627383
@@ 1 3 -457.410502167163713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7037 %
Double Excitation Contribution (+/-): 0.2147 % / 1.0815 %
||T1||/||T2|| : 8.7261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.037843 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028493 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033112 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028493 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.1133 % / 0.4717 %
||T1||/||T2|| : 13.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.828372 |
| 2 2 | 1 2 | 44 | | -0.362597 |
| 3 3 | 1 2 | 50 | | -0.362597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018032 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017012 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015758 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017012 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5264 %
||T1||/||T2|| : 12.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.493853 |
| 2 2 | 1 2 | 44 | | 0.590576 |
| 3 3 | 1 2 | 50 | | 0.590570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006387 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005986 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009694 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008639 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003956 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004090 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.012461 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005820 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003535 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006345 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007461 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003926 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004677 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006552 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005167 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004013 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004535 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011823 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006375 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011747 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003831 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007854 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006013 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005515 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003399 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006134 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003276 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004143 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005820 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003535 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006345 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007461 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003926 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004677 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006552 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005167 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004013 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004535 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011823 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006375 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011747 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003831 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007854 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006013 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005515 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003399 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006134 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003276 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004143 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012181 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003611 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003611 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004969 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006968 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004455 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010749 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007191 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005865 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011686 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004936 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005609 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007853 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007653 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011590 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003235 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003366 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007625 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013062 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005396 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004719 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003926 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011686 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005515 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011590 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003399 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004719 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006166 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004097 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006444 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.009776 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003817 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006444 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.009776 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009719 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003817 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006968 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004455 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010749 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003926 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011686 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005515 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011590 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003399 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004719 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007191 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005865 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011686 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004936 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005609 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007853 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007653 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011590 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003235 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003366 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007625 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013062 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005396 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004719 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006444 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.009776 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003817 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006166 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004097 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006444 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.009776 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003817 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4327077716 11.7745774230
2 0.6500656058 17.6891849618
3 0.8834384489 24.0395830579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.755470509635416
@@ 2 2 -457.538112675385321
@@ 2 3 -457.304739832345945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1220 %
Double Excitation Contribution : 2.8780 %
||T1||/||T2|| : 5.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982401 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.081149 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution : 2.4828 %
||T1||/||T2|| : 6.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042609 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032391 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048290 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048654 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032921 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution : 3.6984 %
||T1||/||T2|| : 5.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.962276 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039199 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.045140 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.068783 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.040121 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4173463341 11.3565714461
2 0.6005189185 16.3409510171
3 0.8501383869 23.1334422767
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.770831947101442
@@ 2 2 -457.587659362695888
@@ 2 3 -457.338039894342899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2171 %
Double Excitation Contribution (+/-): 0.1635 % / 0.6194 %
||T1||/||T2|| : 11.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.989904 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031012 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018644 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4775 %
Double Excitation Contribution (+/-): 0.0748 % / 0.4477 %
||T1||/||T2|| : 13.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021652 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015270 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016872 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.1278 % / 0.7748 %
||T1||/||T2|| : 10.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.202420 |
| 1 2 | 3 2 | 26 | | 0.950862 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019907 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026010 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4327077716 11.7745774230
2 0.6500656058 17.6891849618
3 0.8834384489 24.0395830579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.755470509635472
@@ 3 2 -457.538112675385321
@@ 3 3 -457.304739832345945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1220 %
Double Excitation Contribution : 2.8780 %
||T1||/||T2|| : 5.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982401 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055462 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.081149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution : 2.4828 %
||T1||/||T2|| : 6.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973332 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032391 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032921 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042609 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048290 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048654 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution : 3.6984 %
||T1||/||T2|| : 5.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.962276 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.040121 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042542 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039199 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.045140 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.068783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4173463341 11.3565714461
2 0.6005189185 16.3409510171
3 0.8501383869 23.1334422767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.770831947101442
@@ 3 2 -457.587659362695888
@@ 3 3 -457.338039894342899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2171 %
Double Excitation Contribution (+/-): 0.1635 % / 0.6194 %
||T1||/||T2|| : 11.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.989904 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028654 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031012 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4775 %
Double Excitation Contribution (+/-): 0.0748 % / 0.4477 %
||T1||/||T2|| : 13.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966973 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015270 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016872 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021652 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.1278 % / 0.7748 %
||T1||/||T2|| : 10.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.202420 |
| 1 3 | 3 2 | 28 | | 0.950862 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019907 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026010 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8410814721 22.8869910885
2 0.8420810685 22.9141914913
3 0.9599608428 26.1218633208
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.347096809134200
@@ 4 2 -457.346097212696236
@@ 4 3 -457.228217438380113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3215 %
Double Excitation Contribution : 2.6785 %
||T1||/||T2|| : 6.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694487 |
| 3 2 | 1 2 | 9 | | 0.694487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007477 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019802 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007477 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009725 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009725 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023908 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006712 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019802 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023908 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006712 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014470 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009142 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030269 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030269 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006786 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012626 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021214 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021214 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014471 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009021 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010600 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030269 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021214 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006786 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014471 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014470 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012626 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009021 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009142 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030269 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021214 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010600 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029569 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019061 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023584 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014686 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008693 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029569 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029569 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014686 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019061 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019061 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008693 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029569 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019061 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023584 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023584 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023584 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021524 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018835 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021524 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024500 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010073 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012205 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013983 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010304 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018835 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024500 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006993 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007085 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007477 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012205 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021524 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018835 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021524 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024500 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006993 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013983 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010304 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018835 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024500 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010073 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007477 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012205 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007085 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.006546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1381 %
Double Excitation Contribution : 2.8619 %
||T1||/||T2|| : 5.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695183 |
| 3 2 | 1 2 | 9 | | 0.695183 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.046779 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.034373 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.034373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3505 %
Double Excitation Contribution : 2.6495 %
||T1||/||T2|| : 6.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695076 |
| 3 2 | 2 2 | 10 | | -0.695076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012866 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012866 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009051 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009051 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014724 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015722 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032378 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009156 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032378 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007562 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011035 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026147 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.029953 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.029953 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032378 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.029953 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007562 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014724 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011035 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015722 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026147 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032378 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.029953 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009156 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014302 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016054 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007487 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013582 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014302 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014302 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016054 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016054 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014302 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016054 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007487 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013582 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007487 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007487 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013582 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013582 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023183 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023652 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010413 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022197 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011463 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012209 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023183 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006795 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008250 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010396 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014690 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011500 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008739 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007895 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010413 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008259 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009638 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023111 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023652 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010396 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011778 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.012882 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.019883 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023183 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023652 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007424 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010413 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008259 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008739 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007895 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010413 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022197 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007424 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011463 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012209 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023183 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006795 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010396 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.019883 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009638 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023111 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023652 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008250 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010396 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014690 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011778 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.012882 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.006511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.8062282660 21.9385871060
2 0.8415608443 22.9000354697
3 0.9184925709 24.9934542418
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.381950015250993
@@ 4 2 -457.346617436931467
@@ 4 3 -457.269685710272711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4001 %
Double Excitation Contribution (+/-): 0.0943 % / 0.5055 %
||T1||/||T2|| : 12.8726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700112 |
| 3 2 | 1 2 | 9 | | 0.700112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003491 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009400 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003491 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004698 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004698 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011120 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003247 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009400 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011120 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003247 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008236 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007157 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007691 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006205 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005108 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014791 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003368 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005668 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005927 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007763 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003374 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004632 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010614 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006720 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003803 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003106 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003730 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004940 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005108 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014791 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003368 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004632 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010614 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006720 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008236 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005668 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003803 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007157 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005927 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003106 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007691 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007763 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003730 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006205 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004940 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003374 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007821 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004558 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004588 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007484 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004684 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014309 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007821 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007484 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009562 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003098 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004684 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013988 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014309 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009562 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006308 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011574 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004558 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003098 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008514 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011574 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004588 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004015 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004366 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010931 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012824 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003679 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.003953 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003397 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006890 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006265 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006027 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009415 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006586 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004375 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004490 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006528 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003879 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005987 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004524 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003471 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003911 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005091 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004524 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003471 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003911 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004015 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004366 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010931 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006586 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004375 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003397 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006890 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006265 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006027 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009415 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012824 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003679 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005091 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.003953 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003879 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005987 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004490 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0953 %
Double Excitation Contribution (+/-): 0.1229 % / 0.7818 %
||T1||/||T2|| : 10.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701165 |
| 3 2 | 1 2 | 9 | | -0.701165 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.030441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.0626 % / 0.4568 %
||T1||/||T2|| : 13.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695484 |
| 3 2 | 2 2 | 10 | | 0.695484 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016543 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014413
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -458.1881782812104689
Iter. 1: Coupled cluster CC3 energy : -458.1902877844320301
Iter. 2: Coupled cluster CC3 energy : -458.1904149674899713
Iter. 3: Coupled cluster CC3 energy : -458.1904347868423315
Iter. 4: Coupled cluster CC3 energy : -458.1904345310592248
Iter. 5: Coupled cluster CC3 energy : -458.1904346332470368
Iter. 6: Coupled cluster CC3 energy : -458.1904346294910511
CC3 energy converged to within 0.10D-07 is -458.190434629491
Final 2-norm of the CC vector function: 1.64248177D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1881782812
Total CC3 energy: -458.1904346295
+--------------------------------------------+
! 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: 2705
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= 0.842081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6003257610 16.3356949343
2 0.8103134617 22.0497509360
3 0.8397707030 22.8513232471
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.590108868470452
@@ 1 2 -457.380121167820448
@@ 1 3 -457.350663926507934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5589 %
Double Excitation Contribution : 5.4411 %
||T1||/||T2|| : 4.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4956 %
Double Excitation Contribution : 4.5044 %
||T1||/||T2|| : 4.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884574 |
| 2 2 | 1 2 | 44 | | 0.258485 |
| 3 3 | 1 2 | 50 | | 0.258485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1661 %
Double Excitation Contribution : 2.8339 %
||T1||/||T2|| : 5.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695255 |
| 3 3 | 1 2 | 50 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033669
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= 0.839771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600326 16.335700
2 0.810314 22.049777
3 0.839773 22.851378
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.350661932016749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5589 %
Double Excitation Contribution : 5.4411 %
||T1||/||T2|| : 4.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4956 %
Double Excitation Contribution : 4.5044 %
||T1||/||T2|| : 4.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884574 |
| 2 2 | 1 2 | 44 | | 0.258485 |
| 3 3 | 1 2 | 50 | | 0.258485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1661 %
Double Excitation Contribution : 2.8339 %
||T1||/||T2|| : 5.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695255 |
| 3 3 | 1 2 | 50 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033669
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= 0.810314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600340 16.336091
2 0.810331 22.050241
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.380103167584878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5651 %
Double Excitation Contribution : 5.4349 %
||T1||/||T2|| : 4.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090065 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060369 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070860 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060369 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070860 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047728 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4987 %
Double Excitation Contribution : 4.5013 %
||T1||/||T2|| : 4.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884601 |
| 2 2 | 1 2 | 44 | | 0.258472 |
| 3 3 | 1 2 | 50 | | 0.258472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084279 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048355 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045407 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045407 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048355 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045407 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600423 16.338336
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.590011829174330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6063 %
Double Excitation Contribution : 5.3937 %
||T1||/||T2|| : 4.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.089713 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059981 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070602 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059981 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070602 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047551 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046448
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.777676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5856985618 15.9376685951
2 0.7261638310 19.7599230059
3 0.7765417538 21.1307760177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.604736067738656
@@ 1 2 -457.464270798446250
@@ 1 3 -457.413892875693989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5413 %
Double Excitation Contribution (+/-): 0.2426 % / 1.2161 %
||T1||/||T2|| : 8.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3829 %
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
||T1||/||T2|| : 12.6907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.823800 |
| 2 2 | 1 2 | 44 | | -0.367875 |
| 3 3 | 1 2 | 50 | | -0.367875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.1237 % / 0.5701 %
||T1||/||T2|| : 11.9636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.498863 |
| 2 2 | 1 2 | 44 | | 0.588485 |
| 3 3 | 1 2 | 50 | | 0.588481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007393 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005963 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 |
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 |
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003332
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= 0.776542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585698 15.937646
2 0.726164 19.759932
3 0.776542 21.130784
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 -457.413892575016916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5413 %
Double Excitation Contribution (+/-): 0.2426 % / 1.2161 %
||T1||/||T2|| : 8.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3829 %
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
||T1||/||T2|| : 12.6907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.823802 |
| 2 2 | 1 2 | 44 | | -0.367872 |
| 3 3 | 1 2 | 50 | | -0.367872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.1237 % / 0.5701 %
||T1||/||T2|| : 11.9636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.498860 |
| 2 2 | 1 2 | 44 | | 0.588487 |
| 3 3 | 1 2 | 50 | | 0.588483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007392 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005964 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 |
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 |
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003332
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= 0.726164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585713 15.938066
2 0.726179 19.760325
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.464256040180771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5439 %
Double Excitation Contribution (+/-): 0.2421 % / 1.2140 %
||T1||/||T2|| : 8.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040386 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031031 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035102 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031031 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3829 %
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
||T1||/||T2|| : 12.6907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.823801 |
| 2 2 | 1 2 | 44 | | -0.367873 |
| 3 3 | 1 2 | 50 | | -0.367873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015711
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585757 15.939258
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.604677659149957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5514 %
Double Excitation Contribution (+/-): 0.2408 % / 1.2078 %
||T1||/||T2|| : 8.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040276 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030901 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035017 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030901 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024072
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.883438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4318793538 11.7520350286
2 0.6482285476 17.6391960660
3 0.8821458469 24.0044095680
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.758555275691833
@@ 2 2 -457.542206081841357
@@ 2 3 -457.308288782634293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8321 %
Double Excitation Contribution : 3.1679 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980877 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3566 %
Double Excitation Contribution : 2.6434 %
||T1||/||T2|| : 6.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9908 %
Double Excitation Contribution : 4.0092 %
||T1||/||T2|| : 4.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.960146 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040046
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= 0.882146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431880 11.752045
2 0.648230 17.639223
3 0.882146 24.004425
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.308288224152477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8321 %
Double Excitation Contribution : 3.1679 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980877 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3566 %
Double Excitation Contribution : 2.6434 %
||T1||/||T2|| : 6.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9908 %
Double Excitation Contribution : 4.0092 %
||T1||/||T2|| : 4.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.960147 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040046
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= 0.648230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431983 11.754845
2 0.648405 17.644009
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= 0.648405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431983 11.754843
2 0.648405 17.644006
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -457.542029337241843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8552 %
Double Excitation Contribution : 3.1448 %
||T1||/||T2|| : 5.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981001 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085639 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3679 %
Double Excitation Contribution : 2.6321 %
||T1||/||T2|| : 6.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043501 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033272 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050105 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051022 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033385 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032448
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432069 11.757197
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.758365584034436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981096 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085316 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.850138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4166567312 11.3378063972
2 0.5991023833 16.3024051320
3 0.8492193695 23.1084345433
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.773777898259425
@@ 2 2 -457.591332246230706
@@ 2 3 -457.341215259942032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.989414 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0776 % / 0.4740 %
||T1||/||T2|| : 13.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
||T1||/||T2|| : 10.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.204083 |
| 1 2 | 3 2 | 26 | | 0.949686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 0.849219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416657 11.337802
2 0.599103 16.302418
3 0.849219 23.108435
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 -457.341215251578944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.989414 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0776 % / 0.4739 %
||T1||/||T2|| : 13.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
||T1||/||T2|| : 10.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.204082 |
| 1 2 | 3 2 | 26 | | 0.949686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 0.599103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416754 11.340449
2 0.599267 16.306893
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= 0.599267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416754 11.340450
2 0.599267 16.306891
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -457.591167388571307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1442 %
Double Excitation Contribution (+/-): 0.1792 % / 0.6766 %
||T1||/||T2|| : 10.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.989458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032707 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020178 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.0773 % / 0.4721 %
||T1||/||T2|| : 13.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022423 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015670 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017108 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014825
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416820 11.342260
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.773614240166182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.1783 % / 0.6734 %
||T1||/||T2|| : 10.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.989483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032612 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020088 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018458
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.883438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4318793538 11.7520350286
2 0.6482285476 17.6391960660
3 0.8821458469 24.0044095680
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.758555275691833
@@ 3 2 -457.542206081841357
@@ 3 3 -457.308288782634349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8321 %
Double Excitation Contribution : 3.1679 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980877 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3566 %
Double Excitation Contribution : 2.6434 %
||T1||/||T2|| : 6.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972499 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9908 %
Double Excitation Contribution : 4.0092 %
||T1||/||T2|| : 4.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.960146 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040046
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= 0.882146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431880 11.752045
2 0.648230 17.639223
3 0.882146 24.004425
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.308288224152477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8321 %
Double Excitation Contribution : 3.1679 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980877 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3566 %
Double Excitation Contribution : 2.6434 %
||T1||/||T2|| : 6.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972499 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9908 %
Double Excitation Contribution : 4.0092 %
||T1||/||T2|| : 4.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.960147 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040046
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= 0.648230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431983 11.754845
2 0.648405 17.644009
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= 0.648405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431983 11.754843
2 0.648405 17.644006
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -457.542029337241843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8552 %
Double Excitation Contribution : 3.1448 %
||T1||/||T2|| : 5.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981001 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059619 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3679 %
Double Excitation Contribution : 2.6321 %
||T1||/||T2|| : 6.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972566 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033272 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033385 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043501 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050105 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051022 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032448
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432069 11.757197
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.758365584034436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981096 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059315 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.850138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4166567312 11.3378063972
2 0.5991023833 16.3024051320
3 0.8492193695 23.1084345433
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.773777898259425
@@ 3 2 -457.591332246230706
@@ 3 3 -457.341215259942032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.989414 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0776 % / 0.4740 %
||T1||/||T2|| : 13.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966747 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
||T1||/||T2|| : 10.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.204083 |
| 1 3 | 3 2 | 28 | | 0.949686 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 0.849219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416657 11.337802
2 0.599103 16.302418
3 0.849219 23.108435
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 -457.341215251578944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.989414 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0776 % / 0.4739 %
||T1||/||T2|| : 13.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966748 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
||T1||/||T2|| : 10.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.204082 |
| 1 3 | 3 2 | 28 | | 0.949686 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 0.599103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416754 11.340449
2 0.599267 16.306893
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= 0.599267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416754 11.340450
2 0.599267 16.306891
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -457.591167388571307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1442 %
Double Excitation Contribution (+/-): 0.1792 % / 0.6766 %
||T1||/||T2|| : 10.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.989458 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030720 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032707 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.0773 % / 0.4721 %
||T1||/||T2|| : 13.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966781 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015670 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017108 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022423 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014825
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416820 11.342260
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.773614240166182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.1783 % / 0.6734 %
||T1||/||T2|| : 10.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.989483 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030607 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032612 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.959961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8391089571 22.8333162248
2 0.8396448109 22.8478975480
3 0.9581462050 26.0724845130
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.351325672423513
@@ 4 2 -457.350789818640237
@@ 4 3 -457.232288424513115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1565 %
Double Excitation Contribution : 2.8435 %
||T1||/||T2|| : 5.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693782 |
| 3 2 | 1 2 | 9 | | 0.693782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.006745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution : 3.4093 %
||T1||/||T2|| : 5.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693196 |
| 3 2 | 1 2 | 9 | | 0.693196 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2273 %
Double Excitation Contribution : 2.7727 %
||T1||/||T2|| : 5.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694411 |
| 3 2 | 2 2 | 10 | | -0.694411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020051 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020051 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.006661
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= 0.958146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839110 22.833352
2 0.839647 22.847951
3 0.958148 26.072521
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.232287074368401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1565 %
Double Excitation Contribution : 2.8435 %
||T1||/||T2|| : 5.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693782 |
| 3 2 | 1 2 | 9 | | 0.693782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.006745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution : 3.4093 %
||T1||/||T2|| : 5.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693196 |
| 3 2 | 1 2 | 9 | | 0.693196 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2273 %
Double Excitation Contribution : 2.7727 %
||T1||/||T2|| : 5.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694412 |
| 3 2 | 2 2 | 10 | | -0.694412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020052 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020052 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.006661
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= 0.839647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839201 22.835814
2 0.839774 22.851405
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= 0.839774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839201 22.835811
2 0.839774 22.851402
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.350661049828091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1627 %
Double Excitation Contribution : 2.8373 %
||T1||/||T2|| : 5.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693809 |
| 3 2 | 1 2 | 9 | | 0.693809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.006738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6253 %
Double Excitation Contribution : 3.3747 %
||T1||/||T2|| : 5.3509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693325 |
| 3 2 | 1 2 | 9 | | 0.693325 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.068468 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.036940 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.036940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036741
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839201 22.835822
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.351233590932793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1627 %
Double Excitation Contribution : 2.8373 %
||T1||/||T2|| : 5.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693809 |
| 3 2 | 1 2 | 9 | | 0.693809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.006738
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.918493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8042725395 21.8853690814
2 0.8390819232 22.8325805951
3 0.9168844968 24.9496963174
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.386162090009520
@@ 4 2 -457.351352706316845
@@ 4 3 -457.273550132735579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.0975 % / 0.5460 %
||T1||/||T2|| : 12.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699909 |
| 3 2 | 1 2 | 9 | | 0.699909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8126 %
Double Excitation Contribution (+/-): 0.1473 % / 1.0401 %
||T1||/||T2|| : 9.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700157 |
| 3 2 | 1 2 | 9 | | -0.700157 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.0651 % / 0.4780 %
||T1||/||T2|| : 13.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695255 |
| 3 2 | 2 2 | 10 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014740
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= 0.916884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804273 21.885393
2 0.839083 22.832608
3 0.916885 24.949721
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.273549240429475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.0975 % / 0.5460 %
||T1||/||T2|| : 12.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699910 |
| 3 2 | 1 2 | 9 | | 0.699910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8126 %
Double Excitation Contribution (+/-): 0.1473 % / 1.0401 %
||T1||/||T2|| : 9.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700157 |
| 3 2 | 1 2 | 9 | | -0.700157 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.0651 % / 0.4780 %
||T1||/||T2|| : 13.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695255 |
| 3 2 | 2 2 | 10 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014740
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= 0.839083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804334 21.887037
2 0.839180 22.835262
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.351254161972804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5452 %
||T1||/||T2|| : 12.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699914 |
| 3 2 | 1 2 | 9 | | 0.699914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.1464 % / 1.0257 %
||T1||/||T2|| : 9.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700215 |
| 3 2 | 1 2 | 9 | | -0.700215 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.050576 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022394 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022552 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804352 21.887529
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.386082703008981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5452 %
||T1||/||T2|| : 12.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699914 |
| 3 2 | 1 2 | 9 | | 0.699914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003206
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.0196401637
Total MP2 energy: -458.1740167154
Total CC2 energy: -458.1743628002
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6112325 | 16.63248 | 134150.022 | 97.03 |
| ^1A1 | 2 | 0.8217307 | 22.36043 | 180349.035 | 97.86 |
| ^1A1 | 3 | 0.8473146 | 23.05660 | 185964.055 | 98.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5948188 | 16.18584 | 130547.634 | 99.14 |
| ^3A1 | 2 | 0.7309580 | 19.89038 | 160426.747 | 99.68 |
| ^3A1 | 3 | 0.7819360 | 21.27756 | 171615.109 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 |
| ^1B1 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 |
| ^1B1 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 |
| ^3B1 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 |
| ^3B1 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 |
| ^1B2 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 |
| ^1B2 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 |
| ^3B2 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 |
| ^3B2 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8470428 | 23.04921 | 185904.404 | 98.63 |
| ^1A2 | 2 | 0.8473147 | 23.05661 | 185964.080 | 98.58 |
| ^1A2 | 3 | 0.9661219 | 26.28951 | 212039.238 | 98.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8097742 | 22.03508 | 177724.887 | 99.64 |
| ^3A2 | 2 | 0.8490853 | 23.10479 | 186352.689 | 99.58 |
| ^3A2 | 3 | 0.9221930 | 25.09415 | 202397.974 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5631303219
2 ^1A1 -457.3526321281
3 ^1A1 -457.3270482133
1 ^3A1 -457.5795440056
2 ^3A1 -457.4434047515
3 ^3A1 -457.3924268214
1 ^1B1 -457.7383705121
2 ^1B1 -457.5207028267
3 ^1B1 -457.2820716582
1 ^3B1 -457.7544999093
2 ^3B1 -457.5716838024
3 ^3B1 -457.3165557815
1 ^1B2 -457.7383705121
2 ^1B2 -457.5207028267
3 ^1B2 -457.2820716582
1 ^3B2 -457.7544999093
2 ^3B2 -457.5716838024
3 ^3B2 -457.3165557815
1 ^1A2 -457.3273200043
2 ^1A2 -457.3270481003
3 ^1A2 -457.2082409374
1 ^3A2 -457.3645886245
2 ^3A2 -457.3252774639
3 ^3A2 -457.2521697661
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1743628002
Total CCSD energy: -458.1881782812
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6010954 | 16.35664 | 131925.181 | 95.17 |
| ^1A1 | 2 | 0.8113817 | 22.07882 | 178077.701 | 95.85 |
| ^1A1 | 3 | 0.8420810 | 22.91419 | 184815.418 | 97.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5861593 | 15.95021 | 128647.100 | 98.70 |
| ^3A1 | 2 | 0.7271320 | 19.78627 | 159587.024 | 99.41 |
| ^3A1 | 3 | 0.7776761 | 21.16164 | 170680.177 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 |
| ^1B1 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 |
| ^1B1 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 |
| ^3B1 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 |
| ^3B1 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 |
| ^1B2 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 |
| ^1B2 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 |
| ^3B2 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 |
| ^3B2 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8410815 | 22.88699 | 184596.044 | 97.32 |
| ^1A2 | 2 | 0.8420811 | 22.91419 | 184815.430 | 97.14 |
| ^1A2 | 3 | 0.9599608 | 26.12186 | 210687.050 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8062283 | 21.93859 | 176946.650 | 99.40 |
| ^3A2 | 2 | 0.8415608 | 22.90004 | 184701.254 | 99.10 |
| ^3A2 | 3 | 0.9184926 | 24.99345 | 201585.817 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5870829247
2 ^1A1 -457.3767965656
3 ^1A1 -457.3460972679
1 ^3A1 -457.6020189606
2 ^3A1 -457.4610462916
3 ^3A1 -457.4105021672
1 ^1B1 -457.7554705096
2 ^1B1 -457.5381126754
3 ^1B1 -457.3047398323
1 ^3B1 -457.7708319471
2 ^3B1 -457.5876593627
3 ^3B1 -457.3380398943
1 ^1B2 -457.7554705096
2 ^1B2 -457.5381126754
3 ^1B2 -457.3047398323
1 ^3B2 -457.7708319471
2 ^3B2 -457.5876593627
3 ^3B2 -457.3380398943
1 ^1A2 -457.3470968091
2 ^1A2 -457.3460972127
3 ^1A2 -457.2282174384
1 ^3A2 -457.3819500153
2 ^3A2 -457.3466174369
3 ^3A2 -457.2696857103
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1881782812
Total CC3 energy: -458.1904346295
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6004228 | 16.33834 | 131777.572 | 94.61 |
| ^1A1 | 2 | 0.8103315 | 22.05024 | 177847.197 | 95.50 |
| ^1A1 | 3 | 0.8397727 | 22.85138 | 184308.802 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5857570 | 15.93926 | 128558.794 | 98.55 |
| ^3A1 | 2 | 0.7261786 | 19.76032 | 159377.777 | 99.38 |
| ^3A1 | 3 | 0.7765421 | 21.13078 | 170431.280 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 |
| ^1B1 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 |
| ^1B1 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 |
| ^3B1 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 |
| ^3B1 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 |
| ^1B2 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 |
| ^1B2 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 |
| ^3B2 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 |
| ^3B2 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8392010 | 22.83582 | 184183.337 | 97.16 |
| ^1A2 | 2 | 0.8397736 | 22.85140 | 184308.995 | 96.63 |
| ^1A2 | 3 | 0.9581476 | 26.07252 | 210289.080 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8043519 | 21.88753 | 176534.841 | 99.36 |
| ^3A2 | 2 | 0.8391805 | 22.83526 | 184178.822 | 98.83 |
| ^3A2 | 3 | 0.9168854 | 24.94972 | 201233.081 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5900118292
2 ^1A1 -457.3801031676
3 ^1A1 -457.3506619320
1 ^3A1 -457.6046776591
2 ^3A1 -457.4642560402
3 ^3A1 -457.4138925750
1 ^1B1 -457.7583655840
2 ^1B1 -457.5420293372
3 ^1B1 -457.3082882242
1 ^3B1 -457.7736142402
2 ^3B1 -457.5911673886
3 ^3B1 -457.3412152516
1 ^1B2 -457.7583655840
2 ^1B2 -457.5420293372
3 ^1B2 -457.3082882242
1 ^3B2 -457.7736142402
2 ^3B2 -457.5911673886
3 ^3B2 -457.3412152516
1 ^1A2 -457.3512335909
2 ^1A2 -457.3506610498
3 ^1A2 -457.2322870744
1 ^3A2 -457.3860827030
2 ^3A2 -457.3512541620
3 ^3A2 -457.2735492404
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 291.822 87.873
Date and time (Linux) : Thu Jan 16 08:14:24 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 52 seconds
Total wall time used in DALTON: 1 minute 28 seconds
Date and time (Linux) : Thu Jan 16 08:14:24 2020
Host name : nazare094.cluster
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