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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 08:30:31 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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 -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -0.79321734 -2.01615724 -6.72517667
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 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
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
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 08:30:31 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** 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
-Implicit frozen core calculation
-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 -459.583498162 2.13D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.31; Cl -0.31;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.817377437 4.50D-01 -2.34D-01 5 2 2 0
Virial theorem: -V/T = 1.995167
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.830193746 1.13D-01 -1.28D-02 5 2 2 0
Virial theorem: -V/T = 1.996597
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.831439151 2.30D-02 -1.25D-03 5 2 2 0
Virial theorem: -V/T = 1.996343
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.831511613 2.70D-03 -7.25D-05 5 2 2 0
Virial theorem: -V/T = 1.996345
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -459.831512685 3.82D-04 -1.07D-06 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -459.831512706 8.51D-05 -2.13D-08 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -459.831512707 2.02D-05 -1.15D-09 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -459.831512707 3.01D-06 -4.95D-11 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -459.831512707 3.60D-07 -6.25D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.831512707086 3.60D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.81124825 -10.56422923 -8.03714523 -1.24632286 -0.70067315
0.15567233 0.32142814 0.41384964 0.64918191 0.66024639
1.03202100 1.47389665 1.55207255 1.92832466 2.22097420
2.35326916 2.54350375 3.07550577 3.82166889 3.96799104
4.24869336 4.64829479 5.43475165 7.58246959 8.78539934
2 B1 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376
1.72587647 2.15281212 2.39767414 2.76015449 4.05646076
4.38665113 5.37469370
3 B2 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376
1.72587647 2.15281212 2.39767414 2.76015449 4.05646076
4.38665113 5.37469370
4 A2 0.64918191 2.22097420 2.35326916 3.96799104
E(LUMO) : 0.15567233 au (symmetry 1)
- E(HOMO) : -0.48851113 au (symmetry 3)
------------------------------------------
gap : 0.64418346 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.117 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.831512707086
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.456512707086
@ Final gradient norm: 0.000000359927
Date and time (Linux) : Thu Jan 16 08:30:31 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 -0.0001 0.0055 0.0188 -0.8387 -0.7261 0.1853 -0.1365
2 H :s -0.0001 -0.0035 -0.0068 0.3436 0.1676 0.3431 -2.2974
3 H :s 0.0000 -0.0008 -0.0062 0.3099 0.2615 3.1973 -0.8854
4 H :pz -0.0000 0.0009 0.0034 -0.0309 -0.0177 -0.0035 -0.0279
5 H :pz -0.0001 0.0001 0.0022 0.0046 0.0083 0.3374 -0.2649
6 H :dxx -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549
7 H :dyy -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549
8 H :dzz -0.0000 0.0003 0.0013 -0.0061 -0.0006 0.0364 0.0459
9 Cl :s -1.0000 -0.0008 -0.0003 0.0024 0.0005 0.0067 0.0157
10 Cl :s 0.0002 0.9947 -0.0084 0.0284 0.0089 0.0179 0.1079
11 Cl :s 0.0009 -0.0070 0.0026 -0.8305 0.4192 -0.2512 0.3337
12 Cl :s 0.0000 0.0064 -0.0006 -0.0086 -0.0095 0.2877 0.0186
13 Cl :s -0.0003 -0.0062 -0.0030 0.1064 0.2111 -3.9846 2.0315
14 Cl :pz -0.0000 -0.0084 -1.0062 -0.0321 -0.0565 -0.0219 0.0772
15 Cl :pz -0.0003 -0.0067 -0.0269 0.2462 0.6994 0.0659 0.3766
16 Cl :pz 0.0001 0.0020 0.0114 0.0029 0.0484 0.1285 -0.2018
17 Cl :pz 0.0001 0.0032 0.0128 -0.0740 -0.0872 1.1896 -2.1616
18 Cl :dxx -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475
19 Cl :dyy -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475
20 Cl :dzz -0.0001 0.0011 -0.0008 -0.0224 -0.0322 0.0291 -0.0737
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057
23 Cl :dzz 0.0000 0.0023 -0.0000 -0.0243 -0.0321 0.1614 0.0659
24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530
25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530
26 Cl :fzzz 0.0000 0.0003 0.0021 0.0009 0.0062 0.0375 -0.0610
Orbital 8 9 10 11 12 13 14
1 H :s -0.0220 -0.0000 0.4110 -1.1482 0.8435 3.4675 2.6493
2 H :s -1.4015 -0.0000 2.0362 4.9771 2.5796 -4.8641 -0.3039
3 H :s -1.7504 -0.0000 3.6672 0.3156 -1.9562 -1.4672 1.2204
4 H :pz 0.0156 0.0000 0.0576 0.0031 0.0239 -0.1561 -0.0733
5 H :pz -0.2763 -0.0000 1.2526 -0.5961 0.8403 -1.5155 1.2992
6 H :dxx 0.0177 0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546
7 H :dyy 0.0177 -0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546
8 H :dzz 0.0237 -0.0000 0.0636 -0.1980 0.0860 0.1238 0.1761
9 Cl :s -0.0115 0.0000 -0.0092 -0.0304 0.0612 0.0699 -0.1092
10 Cl :s 0.0180 0.0000 -0.1212 -0.2331 0.7672 0.4354 -0.8949
11 Cl :s -0.1192 0.0000 0.0506 -0.5926 2.6972 0.7887 -2.4353
12 Cl :s -1.3927 -0.0000 1.1386 0.3536 -3.4132 0.5330 1.0870
13 Cl :s 8.0237 -0.0000 -9.9294 -2.2701 8.9752 0.2048 -5.9020
14 Cl :pz -0.9442 -0.0000 -0.1266 0.8452 0.4609 1.8748 -2.2422
15 Cl :pz -3.6569 -0.0000 -0.9132 3.1149 1.9941 6.0027 -6.8592
16 Cl :pz 1.2688 0.0000 0.4641 -1.2204 -0.2146 -3.2322 3.8735
17 Cl :pz 0.9659 0.0000 2.9628 0.1688 -1.0697 -2.9754 4.1501
18 Cl :dxx -0.1973 -0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593
19 Cl :dyy -0.1973 0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593
20 Cl :dzz -0.2747 -0.0000 0.0766 -0.0103 -0.5057 0.3430 0.3989
21 Cl :dxx -1.0301 -0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396
22 Cl :dyy -1.0301 0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396
23 Cl :dzz -1.0078 0.0000 0.3826 -0.7994 -2.9876 -0.3330 0.4820
24 Cl :fxxz 0.1165 0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810
25 Cl :fyyz 0.1165 -0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810
26 Cl :fzzz 0.1099 0.0000 0.1410 -0.0298 0.0857 -0.4494 0.4890
Orbital 15
6 H :dxx -0.0427
7 H :dyy 0.0427
18 Cl :dxx -0.6063
19 Cl :dyy 0.6063
21 Cl :dxx 0.4407
22 Cl :dyy -0.4407
24 Cl :fxxz 0.0416
25 Cl :fyyz -0.0416
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788
2 H :px 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393
3 H :dxz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143
4 Cl :px 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191
5 Cl :px 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717
6 Cl :px -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414
7 Cl :px -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786
8 Cl :dxz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370
9 Cl :dxz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728
10 Cl :fxxx -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
11 Cl :fxyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
12 Cl :fxzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.0601 -0.8410 -0.5755 -1.4629
2 H :px -0.0000 -1.9595 1.1906 0.5088 -1.5510
3 H :dxz 0.0000 -0.3700 0.9179 0.1614 -1.8054
4 Cl :px 0.0000 0.9879 0.8552 -2.9742 0.2958
5 Cl :px 0.0000 3.2301 3.6861 -12.1464 1.4464
6 Cl :px -0.0000 -1.2594 -1.3516 3.7440 0.3731
7 Cl :px -0.0000 -0.9426 -1.6939 4.8090 -0.3628
8 Cl :dxz 0.0000 0.2132 0.1637 -0.1356 -1.3468
9 Cl :dxz -0.0000 -1.4326 0.3893 0.1831 -0.9339
10 Cl :fxxx -0.2041 -0.2780 -0.4240 0.9977 -0.1152
11 Cl :fxyy 0.6124 -0.2780 -0.4240 0.9977 -0.1152
12 Cl :fxzz -0.0000 0.8086 -0.2925 1.1142 0.8559
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788
2 H :py 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393
3 H :dyz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143
4 Cl :py 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191
5 Cl :py 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717
6 Cl :py -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414
7 Cl :py -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786
8 Cl :dyz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370
9 Cl :dyz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728
10 Cl :fxxy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
11 Cl :fyyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
12 Cl :fyzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.0601 -0.8410 -0.5755 -1.4629
2 H :py -0.0000 -1.9595 1.1906 0.5088 -1.5510
3 H :dyz 0.0000 -0.3700 0.9179 0.1614 -1.8054
4 Cl :py 0.0000 0.9879 0.8552 -2.9742 0.2958
5 Cl :py 0.0000 3.2301 3.6861 -12.1464 1.4464
6 Cl :py -0.0000 -1.2594 -1.3516 3.7440 0.3731
7 Cl :py -0.0000 -0.9426 -1.6939 4.8090 -0.3628
8 Cl :dyz 0.0000 0.2132 0.1637 -0.1356 -1.3468
9 Cl :dyz -0.0000 -1.4326 0.3893 0.1831 -0.9339
10 Cl :fxxy 0.6124 -0.2780 -0.4240 0.9977 -0.1152
11 Cl :fyyy -0.2041 -0.2780 -0.4240 0.9977 -0.1152
12 Cl :fyzz -0.0000 0.8086 -0.2925 1.1142 0.8559
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0069 -0.0855 -0.1162 1.2422
2 Cl :dxy 0.1644 -1.2126 0.1800 -0.2192
3 Cl :dxy 0.8952 0.8814 -0.0780 -0.2334
4 Cl :fxyz -0.0159 0.0831 0.9277 0.7322
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:30:31 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8112
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5642
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0371
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0242
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0242
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.0347848921795162
Iter. 1: Coupled cluster CC2 energy : -460.0347696911031221
Iter. 2: Coupled cluster CC2 energy : -460.0352047042142658
Iter. 3: Coupled cluster CC2 energy : -460.0352498911192924
Iter. 4: Coupled cluster CC2 energy : -460.0352454046570756
Iter. 5: Coupled cluster CC2 energy : -460.0352454260437298
Iter. 6: Coupled cluster CC2 energy : -460.0352455335872719
Iter. 7: Coupled cluster CC2 energy : -460.0352455243090048
CC2 energy converged to within 0.10D-07 is -460.035245524309
Final 2-norm of the CC vector function: 1.16926054D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total MP2 energy: -460.0347848922
Total CC2 energy: -460.0352455243
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5790576125 15.7569591724
2 0.6177681808 16.8103273196
3 0.6618128781 18.0088445022
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.456187911846200
@@ 1 2 -459.417477343540043
@@ 1 3 -459.373432646168567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2490 %
Double Excitation Contribution : 3.7510 %
||T1||/||T2|| : 5.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.065576 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039754 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.059618 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.043811 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039754 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.059618 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.043811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0010 %
Double Excitation Contribution : 1.9990 %
||T1||/||T2|| : 7.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.696649 |
| 3 3 | 1 1 | 53 | | -0.696649 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042131 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2687 %
Double Excitation Contribution : 2.7313 %
||T1||/||T2|| : 5.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.718582 |
| 2 2 | 1 1 | 43 | | -0.392079 |
| 2 2 | 2 1 | 44 | | -0.251867 |
| 3 3 | 1 1 | 53 | | -0.392079 |
| 3 3 | 2 1 | 54 | | -0.251867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034762 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.037077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033053
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5547042795 15.0942712712
2 0.5796149499 15.7721250965
3 0.5917241976 16.1016344862
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.480541244853157
@@ 1 2 -459.455630574374823
@@ 1 3 -459.443521326745213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.2069 % / 0.4965 %
||T1||/||T2|| : 11.8814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.700446 |
| 1 1 | 2 2 | 23 | | -0.258388 |
| 2 2 | 1 1 | 43 | | -0.427382 |
| 3 3 | 1 1 | 53 | | -0.427382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.018659 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.020487 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.020487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.2570 % / 0.6093 %
||T1||/||T2|| : 10.6975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.647446 |
| 2 2 | 1 1 | 43 | | 0.509440 |
| 3 3 | 1 1 | 53 | | 0.509440 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.019976 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.019976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4968 %
Double Excitation Contribution (+/-): 0.1404 % / 0.3627 %
||T1||/||T2|| : 14.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.374297 |
| 1 1 | 3 2 | 24 | | 0.286828 |
| 2 2 | 1 1 | 43 | | -0.204485 |
| 2 2 | 2 1 | 44 | | 0.569522 |
| 3 3 | 1 1 | 53 | | -0.204485 |
| 3 3 | 2 1 | 54 | | 0.569522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.004516 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.003058 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.004075 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.002966 |
| 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.003131 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.005003 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.007188 |
| 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.003019 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.004709 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.002949 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006518 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.010141 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004619 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.005711 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004403 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.005888 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.005619 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.004487 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008666 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.007225 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005459 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.005206 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (+) 1199 | 0.002862 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003153 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.002852 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004148 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004760 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.003880 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003172 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.002986 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.003888 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.004186 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003553 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004659 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005324 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.003484 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.003634 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006518 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.010141 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004619 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.005711 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004403 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.005888 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.005619 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.004487 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008666 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.007225 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005459 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.005206 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (+) 1734 | 0.002862 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003153 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.002852 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004148 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004760 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.003880 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003172 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.002986 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.003888 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.004186 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003553 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004659 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005324 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.003484 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.003634 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.007502 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.003210 |
| 2 2 2 2 | 3 2 1 1 | 45 44 | (-) 1034 | -0.002891 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.008565 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005332 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003527 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005332 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006681 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003125 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003698 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006681 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003125 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003527 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003698 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.007502 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.003210 |
| 3 3 3 3 | 3 2 1 1 | 55 54 | (-) 1539 | -0.002891 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004122 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004324 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.002960 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003847 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.002903 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.003044 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006578 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003282 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.010578 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.005189 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.005619 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.002908 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003903 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.006193 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.003044 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004403 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.010578 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.005619 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006193 |
| 4 2 3 1 | 1 3 1 2 | 42 13 | (+) 2827 | -0.002986 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.003672 |
| 1 1 2 2 | 11 4 1 1 | 31 24 | (-) 2442 | 0.002976 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003672 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.002883 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008346 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008346 |
| 4 4 3 3 | 3 1 1 1 | 44 42 | (-) 2941 | -0.002976 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004122 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004324 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.002960 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003847 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.003044 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004403 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.010578 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.005619 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006193 |
| 4 3 2 1 | 1 3 1 2 | 21 13 | (+) 3211 | -0.002986 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.002903 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.003044 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006578 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003282 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.010578 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.005189 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.005619 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.002908 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003903 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.006193 |
| 4 4 2 2 | 3 1 1 1 | 23 21 | (-) 3262 | -0.002976 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003672 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.003672 |
| 1 1 3 3 | 11 4 1 1 | 35 28 | (-) 3611 | 0.002976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3920326241 10.6677503562
2 0.4916133386 13.3774794394
3 0.5938211145 16.1586944986
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.643212900247306
@@ 2 2 -459.543632185708645
@@ 2 3 -459.441424409809997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution : 2.7784 %
||T1||/||T2|| : 5.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.976824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.038533 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.073251 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7893 %
Double Excitation Contribution : 2.2107 %
||T1||/||T2|| : 6.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.926524 |
| 1 2 | 3 1 | 23 | | 0.267437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.032675 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.032864 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.044982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2968 %
Double Excitation Contribution : 2.7032 %
||T1||/||T2|| : 5.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.289249 |
| 1 2 | 3 1 | 23 | | 0.931050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.062861 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034032 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.042103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032883
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809623550 10.3665130115
2 0.4477386590 12.1835886763
3 0.5773464958 15.7103973202
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.654283169306723
@@ 2 2 -459.587506865288276
@@ 2 3 -459.457899028484121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.2343 % / 0.6147 %
||T1||/||T2|| : 10.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.976598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | 0.018724 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.031286 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022803 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.027968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.1205 % / 0.3991 %
||T1||/||T2|| : 13.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.890495 |
| 1 2 | 3 1 | 23 | | 0.370199 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2421 %
Double Excitation Contribution (+/-): 0.1931 % / 0.5648 %
||T1||/||T2|| : 11.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.386153 |
| 1 2 | 3 1 | 23 | | 0.903054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.020878 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017775 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.020599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017412
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3920326241 10.6677503562
2 0.4916133386 13.3774794394
3 0.5938211145 16.1586944986
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.643212900247306
@@ 3 2 -459.543632185708645
@@ 3 3 -459.441424409810054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution : 2.7784 %
||T1||/||T2|| : 5.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.976824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057032 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.073251 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.038533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7893 %
Double Excitation Contribution : 2.2107 %
||T1||/||T2|| : 6.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.926524 |
| 1 3 | 3 1 | 27 | | 0.267437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.032864 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.032675 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.044982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2968 %
Double Excitation Contribution : 2.7032 %
||T1||/||T2|| : 5.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.289249 |
| 1 3 | 3 1 | 27 | | 0.931050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034032 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.042103 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.062861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032883
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809623550 10.3665130115
2 0.4477386590 12.1835886763
3 0.5773464958 15.7103973202
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.654283169306723
@@ 3 2 -459.587506865288276
@@ 3 3 -459.457899028484178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.2343 % / 0.6147 %
||T1||/||T2|| : 10.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.976598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.027968 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.031286 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | 0.018724 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.1205 % / 0.3991 %
||T1||/||T2|| : 13.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.890495 |
| 1 3 | 3 1 | 27 | | 0.370199 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2421 %
Double Excitation Contribution (+/-): 0.1931 % / 0.5648 %
||T1||/||T2|| : 11.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.386153 |
| 1 3 | 3 1 | 27 | | 0.903054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017775 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.020599 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.020878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017412
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6177682765 16.8103299255
2 0.6205465168 16.8859296875
3 0.6693374068 18.2135973432
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.417477247774741
@@ 4 2 -459.414699007558056
@@ 4 3 -459.365908117486299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5805 %
Double Excitation Contribution : 2.4195 %
||T1||/||T2|| : 6.3507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695157 |
| 3 2 | 1 1 | 9 | | 0.695149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044756 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039321 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039321 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7067 %
Double Excitation Contribution : 2.2933 %
||T1||/||T2|| : 6.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.692906 |
| 3 2 | 1 1 | 9 | | -0.692904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036631 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036631 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036632 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9551 %
Double Excitation Contribution : 2.0449 %
||T1||/||T2|| : 6.9211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.694180 |
| 3 2 | 2 1 | 10 | | 0.694208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008807 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008807 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010507 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010506 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011645 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.006726 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.027226 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.011016 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009784 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.018998 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.010434 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.007010 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.027225 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.007010 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015530 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.018998 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015530 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.027225 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.018994 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.007010 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015530 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011644 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.011015 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.006725 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009783 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.027224 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.018994 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.010433 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.007010 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015530 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009204 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009203 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009204 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.012991 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007284 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012992 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007284 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007285 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009202 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.012992 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007284 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012991 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008961 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.005997 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010657 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015026 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.010130 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008961 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.011154 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.019246 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008691 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006411 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.015026 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.011583 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.005996 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014603 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011425 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.012357 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006023 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009482 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.006998 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.012357 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006862 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.005992 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.015024 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.011585 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008961 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.007935 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011585 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007343 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007072 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006162 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.012357 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.009771 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009842 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013133 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.012357 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006121 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007108 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | 0.005762 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010572 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.005991 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010657 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.007934 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.015024 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.010129 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007342 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008961 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011424 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.012357 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007072 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.009770 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009841 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.011153 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013131 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009482 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006162 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006023 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.006997 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008691 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011583 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.012357 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014603 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.019244 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006411 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | -0.005762 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006863 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.012357 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.012357 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006121 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007108 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.005720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5982585349 16.2794428503
2 0.6223521305 16.9350629383
3 0.6364795289 17.3194890031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.436986989401703
@@ 4 2 -459.412893393759418
@@ 4 3 -459.398765995393774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.1534 % / 0.4676 %
||T1||/||T2|| : 12.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694514 |
| 3 2 | 1 1 | 9 | | 0.694514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016751 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.1558 % / 0.5653 %
||T1||/||T2|| : 11.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699675 |
| 3 2 | 1 1 | 9 | | -0.699675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021298 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5402 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3569 %
||T1||/||T2|| : 14.7140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.692282 |
| 3 2 | 2 1 | 10 | | 0.692280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004410 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004410 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005225 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002780 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005225 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002780 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005292 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006609 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003310 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004576 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | -0.002897 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004534 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012509 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003338 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.002945 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004502 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003443 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003790 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.007904 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006951 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004534 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012509 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003790 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.007904 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003338 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006951 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005292 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003310 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006609 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004576 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.002945 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | 0.002897 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004502 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003443 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002774 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004654 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.004879 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003587 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.005711 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.004879 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.002872 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.006106 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.006330 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004243 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003085 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003617 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003204 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004780 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003491 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003490 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002774 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.002872 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.006330 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003617 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004654 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003204 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003218 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004780 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003238 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003344 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005749 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007392 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004954 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003100 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004430 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002846 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003434 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005358 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007759 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003571 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003037 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004720 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004615 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008245 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003822 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004156 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002851 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004739 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003482 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003106 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003038 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004614 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002935 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003845 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003175 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005550 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003301 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005677 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003684 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003091 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002890 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005424 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006111 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003918 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004673 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003593 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004669 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005977 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.002958 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003497 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002797 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004139 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003239 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003344 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003845 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005749 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007392 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004954 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003684 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003091 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003100 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004430 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003822 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004156 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003918 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004673 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003593 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004669 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003434 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005358 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005977 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002935 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004739 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004720 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002890 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002851 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003482 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003571 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003175 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005550 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003301 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005677 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006111 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008244 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005424 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007759 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002797 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003107 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.002958 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003498 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002846 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.002712
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.0352455243090048
Iter. 1: Coupled cluster CCSD energy : -460.0507655287902367
Iter. 2: Coupled cluster CCSD energy : -460.0546259106025104
Iter. 3: Coupled cluster CCSD energy : -460.0546062196162893
Iter. 4: Coupled cluster CCSD energy : -460.0545976304206874
Iter. 5: Coupled cluster CCSD energy : -460.0545965287682293
Iter. 6: Coupled cluster CCSD energy : -460.0545970884266467
Iter. 7: Coupled cluster CCSD energy : -460.0545973515219202
Iter. 8: Coupled cluster CCSD energy : -460.0545973188556559
Iter. 9: Coupled cluster CCSD energy : -460.0545973195017950
CCSD energy converged to within 0.10D-07 is -460.054597319502
Final 2-norm of the CC vector function: 2.57196906D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0352455243
Total CCSD energy: -460.0545973195
+--------------------------------------------+
! 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: 4491
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 0.5722196230 15.5708880153
2 0.6127219229 16.6730116577
3 0.6535065730 17.7828184427
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.482377696453398
@@ 1 2 -459.441875396607941
@@ 1 3 -459.401090746462728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4811 %
Double Excitation Contribution : 5.5189 %
||T1||/||T2|| : 4.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.959391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074556 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.060620 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.056054 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.060620 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.056054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194403
Printed all double excitations greater than 0.046985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8647 %
Double Excitation Contribution : 3.1353 %
||T1||/||T2|| : 5.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.692717 |
| 3 3 | 1 1 | 53 | | -0.692717 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052945 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2852 %
Double Excitation Contribution : 4.7148 %
||T1||/||T2|| : 4.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.729002 |
| 2 2 | 1 1 | 43 | | -0.363687 |
| 2 2 | 2 1 | 44 | | -0.255258 |
| 3 3 | 1 1 | 53 | | -0.363687 |
| 3 3 | 2 1 | 54 | | -0.255258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043427
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.5509171502 14.9912182430
2 0.5752757610 15.6540497601
3 0.5879983942 16.0002502201
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.503680169262395
@@ 1 2 -459.479321558471952
@@ 1 3 -459.466598925277424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9249 %
Double Excitation Contribution (+/-): 0.2346 % / 0.8405 %
||T1||/||T2|| : 9.5926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.760749 |
| 1 1 | 2 2 | 23 | | -0.255724 |
| 2 2 | 1 1 | 43 | | -0.371249 |
| 3 3 | 1 1 | 53 | | -0.371249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023764 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023386 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.022231 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023386 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9017 %
Double Excitation Contribution (+/-): 0.2661 % / 0.8323 %
||T1||/||T2|| : 9.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.572238 |
| 2 2 | 1 1 | 43 | | 0.542897 |
| 3 3 | 1 1 | 53 | | 0.542897 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.023268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2379 %
Double Excitation Contribution (+/-): 0.1552 % / 0.6070 %
||T1||/||T2|| : 11.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.404749 |
| 1 1 | 3 2 | 24 | | 0.296640 |
| 2 2 | 1 1 | 43 | | -0.225511 |
| 2 2 | 2 1 | 44 | | 0.546767 |
| 3 3 | 1 1 | 53 | | -0.225511 |
| 3 3 | 2 1 | 54 | | 0.546767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.005856 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004151 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005367 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004130 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003690 |
| 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.003903 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.005548 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009681 |
| 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004166 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005727 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003665 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006256 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.013486 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | 0.003503 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004509 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007778 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004039 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.007713 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.006799 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.005469 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010534 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.010945 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005866 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007133 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004224 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003515 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003518 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.005732 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004367 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005927 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004672 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003951 |
| 2 1 2 1 | 6 4 1 2 | 48 25 | (-) 1153 | 0.003526 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004214 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.004966 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003794 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005372 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005677 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.003698 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.003938 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006256 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.013486 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | 0.003503 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004509 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007778 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004039 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.007713 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.006799 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.005469 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010534 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.010945 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005866 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007133 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004224 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003515 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003518 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.005732 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004367 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005927 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004672 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003951 |
| 3 1 3 1 | 6 4 1 2 | 58 25 | (-) 1678 | -0.003526 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004214 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.004966 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003794 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005372 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005677 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.003698 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.003938 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.009931 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.003575 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.011049 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005788 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003506 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005788 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006770 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003718 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006770 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003506 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003718 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.009931 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.003575 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004401 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004536 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003602 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004713 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004122 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.003893 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009047 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003961 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.012990 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.003674 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.008555 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.007672 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004084 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004700 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007448 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.003893 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004039 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.012990 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007672 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007448 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.006897 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006897 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004276 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008445 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008445 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004401 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004536 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003602 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004713 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.003893 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004039 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.012990 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007672 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007448 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004122 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.003893 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009047 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003961 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.012990 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.003674 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.008555 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.007672 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004084 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004700 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007448 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006897 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.006897 |
| 3 4 2 1 | 6 1 1 2 | 14 5 | (-) 4119 | 0.003526 |
| 2 4 3 1 | 6 1 1 2 | 24 5 | (-) 4304 | 0.003526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.003492
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3902139644 10.6182621096
2 0.4872380091 13.2584206664
3 0.5883900546 16.0109078404
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.664383355092809
@@ 2 2 -459.567359310434540
@@ 2 3 -459.466207264924037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3837 %
Double Excitation Contribution : 3.6163 %
||T1||/||T2|| : 5.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.971918 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.082281 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.059142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6112 %
Double Excitation Contribution : 3.3888 %
||T1||/||T2|| : 5.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918857 |
| 1 2 | 3 1 | 23 | | 0.269341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.040842 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056604 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.037627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9139 %
Double Excitation Contribution : 4.0861 %
||T1||/||T2|| : 4.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.290660 |
| 1 2 | 3 1 | 23 | | 0.922444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078027 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041282 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3792988996 10.3212480886
2 0.4448739074 12.1056348182
3 0.5732014666 15.5976053386
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.675298419860269
@@ 2 2 -459.609723412142159
@@ 2 3 -459.481395852856394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2236 % / 0.8141 %
||T1||/||T2|| : 9.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974908 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035442 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022368 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2563 %
Double Excitation Contribution (+/-): 0.1242 % / 0.6195 %
||T1||/||T2|| : 11.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.888676 |
| 1 2 | 3 1 | 23 | | 0.371998 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.1940 % / 0.8576 %
||T1||/||T2|| : 9.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.386977 |
| 1 2 | 3 1 | 23 | | 0.900901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025639 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022899 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.024234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020509
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3902139644 10.6182621096
2 0.4872380091 13.2584206664
3 0.5883900546 16.0109078404
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.664383355092809
@@ 3 2 -459.567359310434540
@@ 3 3 -459.466207264924094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3837 %
Double Excitation Contribution : 3.6163 %
||T1||/||T2|| : 5.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.971918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.059142 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.082281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6112 %
Double Excitation Contribution : 3.3888 %
||T1||/||T2|| : 5.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918857 |
| 1 3 | 3 1 | 27 | | 0.269341 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.037627 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.040842 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9139 %
Double Excitation Contribution : 4.0861 %
||T1||/||T2|| : 4.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.290660 |
| 1 3 | 3 1 | 27 | | 0.922444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041282 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047261 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040428
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3792988996 10.3212480886
2 0.4448739074 12.1056348181
3 0.5732014666 15.5976053386
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.675298419860326
@@ 3 2 -459.609723412142159
@@ 3 3 -459.481395852856394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2236 % / 0.8141 %
||T1||/||T2|| : 9.7657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.029911 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035442 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2563 %
Double Excitation Contribution (+/-): 0.1242 % / 0.6195 %
||T1||/||T2|| : 11.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.888676 |
| 1 3 | 3 1 | 27 | | 0.371998 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.1940 % / 0.8576 %
||T1||/||T2|| : 9.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.386977 |
| 1 3 | 3 1 | 27 | | 0.900901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022899 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.024234 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020509
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6127219326 16.6730119206
2 0.6152231944 16.7410747180
3 0.6619406449 18.0123212128
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.441875386947174
@@ 4 2 -459.439374125089159
@@ 4 3 -459.392656674592558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2021 %
Double Excitation Contribution : 3.7979 %
||T1||/||T2|| : 5.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690344 |
| 3 2 | 1 1 | 9 | | 0.690344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057905 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047623 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047623 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3864 %
Double Excitation Contribution : 3.6136 %
||T1||/||T2|| : 5.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687780 |
| 3 2 | 1 1 | 9 | | -0.687780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044748 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044748 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044748 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5340 %
Double Excitation Contribution : 3.4660 %
||T1||/||T2|| : 5.2775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.688832 |
| 3 2 | 2 1 | 10 | | 0.688833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009715 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009715 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009941 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009941 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.014912 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.008656 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.034355 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.015497 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.012261 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.026323 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014441 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009686 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.034355 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009686 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007912 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019307 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026323 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019307 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.034355 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026323 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009686 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019307 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.014912 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.015497 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.008656 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.012261 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.034355 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.026323 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014441 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007912 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009686 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019307 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.008696 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.014159 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.008696 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.014159 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.008696 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.014159 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.015794 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015794 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.008696 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.014159 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.015794 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015794 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007602 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012168 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017030 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022925 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014270 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007602 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012168 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012754 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022028 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008447 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022925 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.019964 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023120 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016827 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017940 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010279 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007461 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017940 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022925 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007602 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.019964 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012168 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.012515 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.008765 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.019964 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010834 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010576 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007534 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017940 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011232 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010428 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012734 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017940 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007793 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011974 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017030 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.012515 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022925 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014270 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010834 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012168 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016828 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017940 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010576 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011232 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010428 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012754 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012734 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010279 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007602 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007461 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008447 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.008765 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.019964 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007534 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017940 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023120 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022028 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017940 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017940 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007793 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.007447
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5951140942 16.1938782662
2 0.6164493094 16.7744390048
3 0.6324332651 17.2093845625
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.459483225295742
@@ 4 2 -459.438148010075281
@@ 4 3 -459.422164054449354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1277 %
Double Excitation Contribution (+/-): 0.1491 % / 0.7233 %
||T1||/||T2|| : 10.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693216 |
| 3 2 | 1 1 | 9 | | 0.693216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020701 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9064 %
Double Excitation Contribution (+/-): 0.1606 % / 0.9330 %
||T1||/||T2|| : 9.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.698836 |
| 3 2 | 1 1 | 9 | | -0.698836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027415 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2863 %
Double Excitation Contribution (+/-): 0.1092 % / 0.6045 %
||T1||/||T2|| : 11.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.691472 |
| 3 2 | 2 1 | 10 | | 0.691472 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017174 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016896
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.0545973195017950
Iter. 1: Coupled cluster CC3 energy : -460.0613783083666135
Iter. 2: Coupled cluster CC3 energy : -460.0617665013946862
Iter. 3: Coupled cluster CC3 energy : -460.0618385956532848
Iter. 4: Coupled cluster CC3 energy : -460.0618402369166233
Iter. 5: Coupled cluster CC3 energy : -460.0618397663506016
Iter. 6: Coupled cluster CC3 energy : -460.0618398612317606
Iter. 7: Coupled cluster CC3 energy : -460.0618398885734450
Iter. 8: Coupled cluster CC3 energy : -460.0618398854696238
CC3 energy converged to within 0.10D-07 is -460.061839885470
Final 2-norm of the CC vector function: 2.76108588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0545973195
Total CC3 energy: -460.0618398855
+--------------------------------------------+
! 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: 4491
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= 0.653507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5694863684 15.4965123724
2 0.6107924657 16.6205084561
3 0.6515953847 17.7308123622
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.492353517087338
@@ 1 2 -459.451047419791905
@@ 1 3 -459.410244500781630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1906 %
Double Excitation Contribution : 6.8094 %
||T1||/||T2|| : 3.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083181 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070882 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063649 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070882 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.052190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4061 %
Double Excitation Contribution : 3.5939 %
||T1||/||T2|| : 5.1792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.691265 |
| 3 3 | 1 1 | 53 | | -0.691265 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056963 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5013 %
Double Excitation Contribution : 5.4987 %
||T1||/||T2|| : 4.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.716678 |
| 2 2 | 1 1 | 43 | | -0.377861 |
| 2 2 | 2 1 | 44 | | -0.246899 |
| 3 3 | 1 1 | 53 | | -0.377861 |
| 3 3 | 2 1 | 54 | | -0.246899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046899
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= 0.651595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569487 15.496525
2 0.610794 16.620544
3 0.651597 17.730846
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.410243254442378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1906 %
Double Excitation Contribution : 6.8094 %
||T1||/||T2|| : 3.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083181 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070882 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063649 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070882 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.052190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4061 %
Double Excitation Contribution : 3.5939 %
||T1||/||T2|| : 5.1792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.691265 |
| 3 3 | 1 1 | 53 | | -0.691265 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056963 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5013 %
Double Excitation Contribution : 5.4987 %
||T1||/||T2|| : 4.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.716678 |
| 2 2 | 1 1 | 43 | | -0.377861 |
| 2 2 | 2 1 | 44 | | -0.246898 |
| 3 3 | 1 1 | 53 | | -0.377861 |
| 3 3 | 2 1 | 54 | | -0.246898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046899
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= 0.610794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569532 15.497749
2 0.610843 16.621889
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.450996685075268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2132 %
Double Excitation Contribution : 6.7868 %
||T1||/||T2|| : 3.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083033 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070670 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063524 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070670 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4128 %
Double Excitation Contribution : 3.5872 %
||T1||/||T2|| : 5.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.691289 |
| 3 3 | 1 1 | 53 | | -0.691289 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056894 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569576 15.498955
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.492263766983172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2354 %
Double Excitation Contribution : 6.7646 %
||T1||/||T2|| : 3.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.953017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082893 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070476 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063402 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070476 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193117
Printed all double excitations greater than 0.052018
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.587998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5495126431 14.9529996601
2 0.5738938273 15.6164454314
3 0.5874492550 15.9853073813
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.512327242352910
@@ 1 2 -459.487946058130831
@@ 1 3 -459.474390630482617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6658 %
Double Excitation Contribution (+/-): 0.2897 % / 1.0445 %
||T1||/||T2|| : 8.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.776248 |
| 1 1 | 2 2 | 23 | | -0.251685 |
| 2 2 | 1 1 | 43 | | -0.356108 |
| 3 3 | 1 1 | 53 | | -0.356108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027152 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027870 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025630 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027870 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7192 %
Double Excitation Contribution (+/-): 0.3175 % / 0.9633 %
||T1||/||T2|| : 8.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.544046 |
| 2 2 | 1 1 | 43 | | 0.557963 |
| 3 3 | 1 1 | 53 | | 0.557963 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1438 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6838 %
||T1||/||T2|| : 10.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.415692 |
| 1 1 | 3 2 | 24 | | 0.298865 |
| 2 2 | 1 1 | 43 | | -0.224008 |
| 2 2 | 2 1 | 44 | | 0.542503 |
| 3 3 | 1 1 | 53 | | -0.224008 |
| 3 3 | 2 1 | 54 | | 0.542503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006364 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004531 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005863 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004281 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003858 |
| 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.004183 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.006042 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010625 |
| 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004553 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006028 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003818 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006797 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014627 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004849 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.008360 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004248 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.008238 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.007649 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006076 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012003 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.012096 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.006352 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007454 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004265 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003898 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003895 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.006296 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004639 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006204 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004858 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003965 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004422 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.005182 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004035 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005728 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006004 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.004006 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.004071 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006797 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014627 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004849 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.008360 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004248 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.008238 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.007649 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006076 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012003 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.012096 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.006352 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007454 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004265 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003898 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003895 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.006296 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004639 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006204 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004858 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003965 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004422 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.005182 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004035 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005728 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006004 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.004006 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.004071 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010540 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.012277 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006339 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006339 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.007131 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003762 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.007131 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003762 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010540 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004504 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004660 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004871 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004303 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.004073 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009663 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004284 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.013614 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.004112 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.009468 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.008074 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004299 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004786 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007481 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.004073 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004248 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013614 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.008074 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007481 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.007963 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007963 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004742 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008555 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008555 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004504 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004660 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004871 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.004073 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004248 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013614 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.008074 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007481 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004303 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.004073 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009663 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004284 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.013614 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.004112 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.009468 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.008074 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004299 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004786 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007481 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007963 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.007963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.003701
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= 0.587449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549512 14.952989
2 0.573894 15.616438
3 0.587449 15.985311
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 -459.474390512667753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6658 %
Double Excitation Contribution (+/-): 0.2897 % / 1.0445 %
||T1||/||T2|| : 8.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.776258 |
| 1 1 | 2 2 | 23 | | -0.251683 |
| 2 2 | 1 1 | 43 | | -0.356099 |
| 3 3 | 1 1 | 53 | | -0.356099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027153 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027870 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025630 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027870 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7192 %
Double Excitation Contribution (+/-): 0.3175 % / 0.9633 %
||T1||/||T2|| : 8.7794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.544033 |
| 2 2 | 1 1 | 43 | | 0.557969 |
| 3 3 | 1 1 | 53 | | 0.557969 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1438 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6838 %
||T1||/||T2|| : 10.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.415692 |
| 1 1 | 3 2 | 24 | | 0.298865 |
| 2 2 | 1 1 | 43 | | -0.224007 |
| 2 2 | 2 1 | 44 | | 0.542503 |
| 3 3 | 1 1 | 53 | | -0.224007 |
| 3 3 | 2 1 | 54 | | 0.542503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006364 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004531 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005864 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004281 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003858 |
| 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.004183 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.006042 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010625 |
| 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004553 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006028 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003818 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006797 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014627 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004849 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.008360 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004248 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.008238 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.007648 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006076 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012003 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.012096 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.006352 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007454 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004265 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003898 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003895 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.006296 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004639 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006204 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004858 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003965 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004422 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.005182 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004035 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005728 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006004 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.004006 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.004071 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006797 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014627 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004849 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.008360 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004248 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.008238 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.007648 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006076 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012003 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.012096 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.006352 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007454 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004265 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003898 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003895 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.006296 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004639 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006204 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004858 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003965 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004422 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.005182 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004035 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005728 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006004 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.004006 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.004071 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010540 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.012277 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006339 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006339 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.007131 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003762 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.007131 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003762 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010540 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004504 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004660 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004871 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004303 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.004073 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009663 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004284 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.013614 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.004112 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.009468 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.008074 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004299 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004786 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007481 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.004073 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004248 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013614 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.008074 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007481 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.007963 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007963 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004742 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008555 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008555 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004504 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004660 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004871 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.004073 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004248 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013614 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.008074 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007481 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004303 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.004073 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009663 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004284 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.013614 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.004112 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.009468 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.008074 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004299 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004786 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007481 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007963 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.007963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.003701
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= 0.573894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549503 14.952728
2 0.573886 15.616244
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.487953469947115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6652 %
Double Excitation Contribution (+/-): 0.2897 % / 1.0450 %
||T1||/||T2|| : 8.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.776498 |
| 1 1 | 2 2 | 23 | | -0.251654 |
| 2 2 | 1 1 | 43 | | -0.355862 |
| 3 3 | 1 1 | 53 | | -0.355862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027161 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027879 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025637 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027879 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7198 %
Double Excitation Contribution (+/-): 0.3175 % / 0.9628 %
||T1||/||T2|| : 8.7812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.543702 |
| 2 2 | 1 1 | 43 | | 0.558114 |
| 3 3 | 1 1 | 53 | | 0.558114 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022630
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549536 14.953635
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.512303875977921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.2890 % / 1.0428 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.776549 |
| 1 1 | 2 2 | 23 | | -0.251639 |
| 2 2 | 1 1 | 43 | | -0.355839 |
| 3 3 | 1 1 | 53 | | -0.355839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027123 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027822 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025603 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027822 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.588390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3881318571 10.5616050887
2 0.4857188927 13.2170834060
3 0.5862698242 15.9532134365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.673708028332271
@@ 2 2 -459.576120992816811
@@ 2 3 -459.475570061288636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7411 %
Double Excitation Contribution : 4.2589 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042651 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.091419 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2443 %
Double Excitation Contribution : 3.7557 %
||T1||/||T2|| : 5.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918112 |
| 1 2 | 3 1 | 23 | | 0.266897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044853 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040636 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061534 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.287508 |
| 1 2 | 3 1 | 23 | | 0.920058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.084696 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045836 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.053060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
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= 0.586270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388133 10.561627
2 0.485721 13.217136
3 0.586271 15.953250
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 -459.475568710856180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7411 %
Double Excitation Contribution : 4.2589 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042651 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.091419 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2443 %
Double Excitation Contribution : 3.7557 %
||T1||/||T2|| : 5.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918112 |
| 1 2 | 3 1 | 23 | | 0.266895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044853 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040636 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061534 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.287504 |
| 1 2 | 3 1 | 23 | | 0.920059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.084696 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045836 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.053060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
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= 0.485721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388225 10.564132
2 0.485830 13.220095
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= 0.485830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388225 10.564130
2 0.485829 13.220093
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 -459.576010404278463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7681 %
Double Excitation Contribution : 4.2319 %
||T1||/||T2|| : 4.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042433 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.090992 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2566 %
Double Excitation Contribution : 3.7434 %
||T1||/||T2|| : 5.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918188 |
| 1 2 | 3 1 | 23 | | 0.266880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044703 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040446 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061349 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038695
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388312 10.566495
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.673528315302292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7916 %
Double Excitation Contribution : 4.2084 %
||T1||/||T2|| : 4.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042249 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.090622 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.573201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3776237631 10.2756653056
2 0.4441495300 12.0859235074
3 0.5716174917 15.5545031867
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.684216122331748
@@ 2 2 -459.617690355474224
@@ 2 3 -459.490222393810825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2750 % / 0.9596 %
||T1||/||T2|| : 8.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974103 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039525 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026393 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6855 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.889934 |
| 1 2 | 3 1 | 23 | | 0.369105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018550 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9961 %
||T1||/||T2|| : 8.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.384869 |
| 1 2 | 3 1 | 23 | | 0.900933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027924 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022452 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025386 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
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= 0.571617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377623 10.275640
2 0.444150 12.085938
3 0.571617 15.554492
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 -459.490222811044760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2750 % / 0.9596 %
||T1||/||T2|| : 8.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974103 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039525 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026393 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6855 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.889934 |
| 1 2 | 3 1 | 23 | | 0.369104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018550 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9961 %
||T1||/||T2|| : 8.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.384867 |
| 1 2 | 3 1 | 23 | | 0.900934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027924 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022452 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025386 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
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= 0.444150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377724 10.278387
2 0.444258 12.088873
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= 0.444258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377724 10.278389
2 0.444258 12.088872
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 -459.617582015369237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.2723 % / 0.9521 %
||T1||/||T2|| : 8.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974158 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039288 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026151 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.1389 % / 0.6831 %
||T1||/||T2|| : 10.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.889963 |
| 1 2 | 3 1 | 23 | | 0.369093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018467 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377775 10.279783
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.684064806163008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7803 %
Double Excitation Contribution (+/-): 0.2710 % / 0.9487 %
||T1||/||T2|| : 8.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974184 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039187 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026052 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022088
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.588390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3881318571 10.5616050887
2 0.4857188927 13.2170834060
3 0.5862698242 15.9532134365
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.673708028332271
@@ 3 2 -459.576120992816811
@@ 3 3 -459.475570061288636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7411 %
Double Excitation Contribution : 4.2589 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068583 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.091419 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2443 %
Double Excitation Contribution : 3.7557 %
||T1||/||T2|| : 5.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918112 |
| 1 3 | 3 1 | 27 | | 0.266897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040636 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039954 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044853 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.287508 |
| 1 3 | 3 1 | 27 | | 0.920058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045836 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.053060 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.084696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
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= 0.586270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388133 10.561627
2 0.485721 13.217136
3 0.586271 15.953250
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 -459.475568710856180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7411 %
Double Excitation Contribution : 4.2589 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068583 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.091419 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2443 %
Double Excitation Contribution : 3.7557 %
||T1||/||T2|| : 5.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918112 |
| 1 3 | 3 1 | 27 | | 0.266895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040636 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039954 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044853 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.287504 |
| 1 3 | 3 1 | 27 | | 0.920059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045836 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.053060 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.084696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
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= 0.485721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388225 10.564132
2 0.485830 13.220095
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= 0.485830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388225 10.564130
2 0.485829 13.220093
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 -459.576010404278463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7681 %
Double Excitation Contribution : 4.2319 %
||T1||/||T2|| : 4.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068148 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.090992 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2566 %
Double Excitation Contribution : 3.7434 %
||T1||/||T2|| : 5.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918188 |
| 1 3 | 3 1 | 27 | | 0.266880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040446 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039887 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044703 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038695
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388312 10.566495
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.673528315302292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7916 %
Double Excitation Contribution : 4.2084 %
||T1||/||T2|| : 4.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067765 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.090622 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.573201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3776237631 10.2756653056
2 0.4441495300 12.0859235074
3 0.5716174917 15.5545031867
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.684216122331748
@@ 3 2 -459.617690355474224
@@ 3 3 -459.490222393810825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2750 % / 0.9596 %
||T1||/||T2|| : 8.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034613 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039525 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6855 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.889934 |
| 1 3 | 3 1 | 27 | | 0.369105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018550 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9961 %
||T1||/||T2|| : 8.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.384869 |
| 1 3 | 3 1 | 27 | | 0.900933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025386 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022452 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027160 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
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= 0.571617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377623 10.275640
2 0.444150 12.085938
3 0.571617 15.554492
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 -459.490222811044760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2750 % / 0.9596 %
||T1||/||T2|| : 8.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034613 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039525 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6855 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.889934 |
| 1 3 | 3 1 | 27 | | 0.369104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018550 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9961 %
||T1||/||T2|| : 8.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.384867 |
| 1 3 | 3 1 | 27 | | 0.900934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025386 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022452 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027160 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
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= 0.444150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377724 10.278387
2 0.444258 12.088873
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= 0.444258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377724 10.278389
2 0.444258 12.088872
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 -459.617582015369237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.2723 % / 0.9521 %
||T1||/||T2|| : 8.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034340 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039288 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.1389 % / 0.6831 %
||T1||/||T2|| : 10.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.889963 |
| 1 3 | 3 1 | 27 | | 0.369093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018467 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377775 10.279783
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.684064806163008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7803 %
Double Excitation Contribution (+/-): 0.2710 % / 0.9487 %
||T1||/||T2|| : 8.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034229 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039187 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022088
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.661941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107832460 16.6202575763
2 0.6134315575 16.6923217985
3 0.6612426056 17.9933265976
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.451056639455260
@@ 4 2 -459.448408327939148
@@ 4 3 -459.400597279847659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6393 %
Double Excitation Contribution : 4.3607 %
||T1||/||T2|| : 4.6831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688510 |
| 3 2 | 1 1 | 9 | | 0.688510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061090 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052409 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052409 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8495 %
Double Excitation Contribution : 4.1505 %
||T1||/||T2|| : 4.8056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.686259 |
| 3 2 | 1 1 | 9 | | -0.686259 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049644 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049644 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049644 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2441 %
Double Excitation Contribution : 3.7559 %
||T1||/||T2|| : 5.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.688187 |
| 3 2 | 2 1 | 10 | | 0.688187 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009755 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009755 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010171 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010171 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015879 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009191 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.035896 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016873 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013261 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.027909 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.015054 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009864 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.035896 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009864 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008145 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019572 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.027909 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019572 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.035896 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.027909 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009864 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019572 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015879 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016873 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009191 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013261 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.035896 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.027909 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.015054 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008145 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009864 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019572 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009396 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015185 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.009396 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015185 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.009396 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015185 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016331 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016331 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009396 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015185 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016331 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016331 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007760 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012304 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.024015 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014995 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007760 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012304 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.013459 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023304 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008540 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024015 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.021274 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024530 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017689 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018033 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010510 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018033 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024015 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007760 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.021274 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012304 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013418 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009277 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.021274 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011310 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010708 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007813 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018033 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011978 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011051 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013429 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018033 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007907 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012242 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013418 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.024015 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014995 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011310 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012304 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017689 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018033 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010708 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011978 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011051 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.013459 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013429 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010510 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007760 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008540 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009277 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.021274 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007813 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018033 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024530 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023304 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018033 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018033 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007907 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.007752
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= 0.661243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610784 16.620274
2 0.613432 16.692335
3 0.661243 17.993342
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 -459.400596710384093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6393 %
Double Excitation Contribution : 4.3607 %
||T1||/||T2|| : 4.6831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688510 |
| 3 2 | 1 1 | 9 | | 0.688510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061090 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052409 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052409 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8495 %
Double Excitation Contribution : 4.1505 %
||T1||/||T2|| : 4.8056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.686259 |
| 3 2 | 1 1 | 9 | | -0.686259 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049644 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049644 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049644 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2441 %
Double Excitation Contribution : 3.7559 %
||T1||/||T2|| : 5.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.688187 |
| 3 2 | 2 1 | 10 | | 0.688187 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009755 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009755 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010171 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010171 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015879 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009191 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.035896 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016873 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013261 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.027909 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.015054 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009864 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.035896 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009864 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008145 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019572 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.027909 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019572 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.035896 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.027909 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009864 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019572 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015879 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016873 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009191 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013261 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.035896 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.027909 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.015054 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008145 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009864 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019572 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009396 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015185 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.009396 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015185 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.009396 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015185 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016331 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016331 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009396 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015185 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016331 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016331 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007760 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012304 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.024015 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014995 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007760 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012304 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.013459 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023304 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008540 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024015 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.021274 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024530 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017689 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018033 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010510 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018033 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024015 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007760 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.021274 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012304 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013418 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009277 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.021274 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011310 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010708 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007813 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018033 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011978 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011051 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013429 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018033 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007907 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012242 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013418 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.024015 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014995 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011310 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012304 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017689 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018033 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010708 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011978 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011051 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.013459 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013429 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010510 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007760 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008540 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009277 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.021274 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007813 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018033 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024530 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023304 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018033 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018033 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007907 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.007752
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= 0.613432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610838 16.621758
2 0.613479 16.693614
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.448360853316331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6501 %
Double Excitation Contribution : 4.3499 %
||T1||/||T2|| : 4.6892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688549 |
| 3 2 | 1 1 | 9 | | 0.688549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061016 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052312 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052312 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8580 %
Double Excitation Contribution : 4.1420 %
||T1||/||T2|| : 4.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.686291 |
| 3 2 | 1 1 | 9 | | -0.686291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049568 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049568 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049568 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040704
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610841 16.621819
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.450999267018517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6501 %
Double Excitation Contribution : 4.3499 %
||T1||/||T2|| : 4.6892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688549 |
| 3 2 | 1 1 | 9 | | 0.688549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061016 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052312 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052312 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041713
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.632433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5936537282 16.1541396844
2 0.6149531499 16.7337264330
3 0.6322224700 17.2036485370
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.468186157317064
@@ 4 2 -459.446886735573230
@@ 4 3 -459.429617415481630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9955 %
Double Excitation Contribution (+/-): 0.1712 % / 0.8333 %
||T1||/||T2|| : 9.9274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693443 |
| 3 2 | 1 1 | 9 | | 0.693443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.1915 % / 1.0825 %
||T1||/||T2|| : 8.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.698467 |
| 3 2 | 1 1 | 9 | | -0.698467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2209 %
Double Excitation Contribution (+/-): 0.1212 % / 0.6579 %
||T1||/||T2|| : 11.2850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.692231 |
| 3 2 | 2 1 | 10 | | 0.692231 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017973 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017653
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= 0.632222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593654 16.154140
2 0.614953 16.733727
3 0.632223 17.203651
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.429617333431906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9955 %
Double Excitation Contribution (+/-): 0.1712 % / 0.8333 %
||T1||/||T2|| : 9.9274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693443 |
| 3 2 | 1 1 | 9 | | 0.693443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.1915 % / 1.0825 %
||T1||/||T2|| : 8.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.698467 |
| 3 2 | 1 1 | 9 | | -0.698467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2209 %
Double Excitation Contribution (+/-): 0.1212 % / 0.6579 %
||T1||/||T2|| : 11.2850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.692231 |
| 3 2 | 2 1 | 10 | | 0.692231 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017973 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017653
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= 0.614953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593655 16.154186
2 0.614954 16.733749
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.446885895107073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9955 %
Double Excitation Contribution (+/-): 0.1712 % / 0.8333 %
||T1||/||T2|| : 9.9274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693443 |
| 3 2 | 1 1 | 9 | | 0.693443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.1915 % / 1.0825 %
||T1||/||T2|| : 8.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.698467 |
| 3 2 | 1 1 | 9 | | -0.698467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593688 16.155077
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.468151718577872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.1709 % / 0.8319 %
||T1||/||T2|| : 9.9356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693450 |
| 3 2 | 1 1 | 9 | | 0.693450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023093 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8315127071
Total MP2 energy: -460.0347848922
Total CC2 energy: -460.0352455243
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5790576 | 15.75696 | 127088.455 | 96.25 |
| ^1A1 | 2 | 0.6177682 | 16.81033 | 135584.442 | 98.00 |
| ^1A1 | 3 | 0.6618129 | 18.00884 | 145251.136 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5547043 | 15.09427 | 121743.516 | 99.30 |
| ^3A1 | 2 | 0.5796149 | 15.77213 | 127210.776 | 99.13 |
| ^3A1 | 3 | 0.5917242 | 16.10163 | 129868.449 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3920326 | 10.66775 | 86041.215 | 97.22 |
| ^1B1 | 2 | 0.4916133 | 13.37748 | 107896.655 | 97.79 |
| ^1B1 | 3 | 0.5938211 | 16.15869 | 130328.669 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3809624 | 10.36651 | 83611.572 | 99.15 |
| ^3B1 | 2 | 0.4477387 | 12.18359 | 98267.276 | 99.48 |
| ^3B1 | 3 | 0.5773465 | 15.71040 | 126712.908 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3920326 | 10.66775 | 86041.215 | 97.22 |
| ^1B2 | 2 | 0.4916133 | 13.37748 | 107896.655 | 97.79 |
| ^1B2 | 3 | 0.5938211 | 16.15869 | 130328.669 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3809624 | 10.36651 | 83611.572 | 99.15 |
| ^3B2 | 2 | 0.4477387 | 12.18359 | 98267.276 | 99.48 |
| ^3B2 | 3 | 0.5773465 | 15.71040 | 126712.908 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6177683 | 16.81033 | 135584.464 | 97.58 |
| ^1A2 | 2 | 0.6205465 | 16.88593 | 136194.217 | 97.71 |
| ^1A2 | 3 | 0.6693374 | 18.21360 | 146902.579 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5982585 | 16.27944 | 131302.570 | 99.38 |
| ^3A2 | 2 | 0.6223521 | 16.93506 | 136590.503 | 99.28 |
| ^3A2 | 3 | 0.6364795 | 17.31949 | 139691.109 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4561879118
2 ^1A1 -459.4174773435
3 ^1A1 -459.3734326462
1 ^3A1 -459.4805412449
2 ^3A1 -459.4556305744
3 ^3A1 -459.4435213267
1 ^1B1 -459.6432129002
2 ^1B1 -459.5436321857
3 ^1B1 -459.4414244098
1 ^3B1 -459.6542831693
2 ^3B1 -459.5875068653
3 ^3B1 -459.4578990285
1 ^1B2 -459.6432129002
2 ^1B2 -459.5436321857
3 ^1B2 -459.4414244098
1 ^3B2 -459.6542831693
2 ^3B2 -459.5875068653
3 ^3B2 -459.4578990285
1 ^1A2 -459.4174772478
2 ^1A2 -459.4146990076
3 ^1A2 -459.3659081175
1 ^3A2 -459.4369869894
2 ^3A2 -459.4128933938
3 ^3A2 -459.3987659954
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0352455243
Total CCSD energy: -460.0545973195
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5722196 | 15.57089 | 125587.690 | 94.48 |
| ^1A1 | 2 | 0.6127219 | 16.67301 | 134476.917 | 96.86 |
| ^1A1 | 3 | 0.6535066 | 17.78282 | 143428.113 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5509172 | 14.99122 | 120912.337 | 98.92 |
| ^3A1 | 2 | 0.5752758 | 15.65405 | 126258.434 | 98.90 |
| ^3A1 | 3 | 0.5879984 | 16.00025 | 129050.730 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3902140 | 10.61826 | 85642.065 | 96.38 |
| ^1B1 | 2 | 0.4872380 | 13.25842 | 106936.381 | 96.61 |
| ^1B1 | 3 | 0.5883901 | 16.01091 | 129136.689 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3792989 | 10.32125 | 83246.485 | 98.96 |
| ^3B1 | 2 | 0.4448739 | 12.10563 | 97638.536 | 99.26 |
| ^3B1 | 3 | 0.5732015 | 15.59761 | 125803.179 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3902140 | 10.61826 | 85642.065 | 96.38 |
| ^1B2 | 2 | 0.4872380 | 13.25842 | 106936.381 | 96.61 |
| ^1B2 | 3 | 0.5883901 | 16.01091 | 129136.689 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3792989 | 10.32125 | 83246.485 | 98.96 |
| ^3B2 | 2 | 0.4448739 | 12.10563 | 97638.536 | 99.26 |
| ^3B2 | 3 | 0.5732015 | 15.59761 | 125803.179 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6127219 | 16.67301 | 134476.919 | 96.20 |
| ^1A2 | 2 | 0.6152232 | 16.74107 | 135025.883 | 96.39 |
| ^1A2 | 3 | 0.6619406 | 18.01232 | 145279.178 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5951141 | 16.19388 | 130612.445 | 99.13 |
| ^3A2 | 2 | 0.6164493 | 16.77444 | 135294.984 | 98.91 |
| ^3A2 | 3 | 0.6324333 | 17.20938 | 138803.056 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4823776965
2 ^1A1 -459.4418753966
3 ^1A1 -459.4010907465
1 ^3A1 -459.5036801693
2 ^3A1 -459.4793215585
3 ^3A1 -459.4665989253
1 ^1B1 -459.6643833551
2 ^1B1 -459.5673593104
3 ^1B1 -459.4662072649
1 ^3B1 -459.6752984199
2 ^3B1 -459.6097234121
3 ^3B1 -459.4813958529
1 ^1B2 -459.6643833551
2 ^1B2 -459.5673593104
3 ^1B2 -459.4662072649
1 ^3B2 -459.6752984199
2 ^3B2 -459.6097234121
3 ^3B2 -459.4813958529
1 ^1A2 -459.4418753869
2 ^1A2 -459.4393741251
3 ^1A2 -459.3926566746
1 ^3A2 -459.4594832253
2 ^3A2 -459.4381480101
3 ^3A2 -459.4221640544
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0545973195
Total CC3 energy: -460.0618398855
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5695761 | 15.49895 | 125007.507 | 93.24 |
| ^1A1 | 2 | 0.6108432 | 16.62189 | 134064.585 | 96.41 |
| ^1A1 | 3 | 0.6515966 | 17.73085 | 143008.929 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5495360 | 14.95364 | 120609.212 | 98.67 |
| ^3A1 | 2 | 0.5738864 | 15.61624 | 125953.508 | 98.72 |
| ^3A1 | 3 | 0.5874494 | 15.98531 | 128930.233 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3883116 | 10.56650 | 85224.538 | 95.79 |
| ^1B1 | 2 | 0.4858295 | 13.22009 | 106627.245 | 96.26 |
| ^1B1 | 3 | 0.5862712 | 15.95325 | 128671.649 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3777751 | 10.27978 | 82912.046 | 98.78 |
| ^3B1 | 2 | 0.4442579 | 12.08887 | 97503.331 | 99.18 |
| ^3B1 | 3 | 0.5716171 | 15.55449 | 125455.446 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3883116 | 10.56650 | 85224.538 | 95.79 |
| ^1B2 | 2 | 0.4858295 | 13.22009 | 106627.245 | 96.26 |
| ^1B2 | 3 | 0.5862712 | 15.95325 | 128671.649 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3777751 | 10.27978 | 82912.046 | 98.78 |
| ^3B2 | 2 | 0.4442579 | 12.08887 | 97503.331 | 99.18 |
| ^3B2 | 3 | 0.5716171 | 15.55449 | 125455.446 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6108406 | 16.62182 | 134064.018 | 95.65 |
| ^1A2 | 2 | 0.6134790 | 16.69361 | 134643.083 | 95.86 |
| ^1A2 | 3 | 0.6612432 | 17.99334 | 145126.101 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5936882 | 16.15508 | 130299.490 | 99.00 |
| ^3A2 | 2 | 0.6149540 | 16.73375 | 134966.799 | 98.73 |
| ^3A2 | 3 | 0.6322226 | 17.20365 | 138756.810 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4922637670
2 ^1A1 -459.4509966851
3 ^1A1 -459.4102432544
1 ^3A1 -459.5123038760
2 ^3A1 -459.4879534699
3 ^3A1 -459.4743905127
1 ^1B1 -459.6735283153
2 ^1B1 -459.5760104043
3 ^1B1 -459.4755687109
1 ^3B1 -459.6840648062
2 ^3B1 -459.6175820154
3 ^3B1 -459.4902228110
1 ^1B2 -459.6735283153
2 ^1B2 -459.5760104043
3 ^1B2 -459.4755687109
1 ^3B2 -459.6840648062
2 ^3B2 -459.6175820154
3 ^3B2 -459.4902228110
1 ^1A2 -459.4509992670
2 ^1A2 -459.4483608533
3 ^1A2 -459.4005967104
1 ^3A2 -459.4681517186
2 ^3A2 -459.4468858951
3 ^3A2 -459.4296173334
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 793.182 217.972
Date and time (Linux) : Thu Jan 16 08:34:09 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 14 seconds
Total wall time used in DALTON: 3 minutes 38 seconds
Date and time (Linux) : Thu Jan 16 08:34:09 2020
Host name : nazare094.cluster
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