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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-15.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:13:53 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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
2 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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.55032385 Isotope 1
5 : 0.00000000 0.00000000 -0.94967615 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.391663 0.000000 1.000000 0.000000
IC 4.391663 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 115076.92 MHz ( 3.838553 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.20453395 0.51987341 1.73411103
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 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: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.390174 -7.796950 -1.794735 -0.756209 -0.336197
-0.110835
Huckel EWMO eigenvalues for symmetry : 2
-0.829526 -0.210374
Huckel EWMO eigenvalues for symmetry : 3
-0.829526 -0.210374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:13:53 2019
Host name : nazare062.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 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -122.797055438 4.18D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.978847
@ MULPOP B 0.02; F -0.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.370855506 1.24D+00 -5.74D-01 5 1 1 0
Virial theorem: -V/T = 1.951765
@ MULPOP B -0.45; F 0.45;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.413975962 2.83D-01 -4.31D-02 5 1 1 0
Virial theorem: -V/T = 1.968052
@ MULPOP B -0.57; F 0.57;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.418569420 7.79D-02 -4.59D-03 5 1 1 0
Virial theorem: -V/T = 1.965201
@ MULPOP B -0.54; F 0.54;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.419062027 1.64D-02 -4.93D-04 5 1 1 0
Virial theorem: -V/T = 1.965768
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 6 -123.419106935 3.14D-03 -4.49D-05 5 1 1 0
Virial theorem: -V/T = 1.965705
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 7 -123.419108678 5.21D-04 -1.74D-06 5 1 1 0
Virial theorem: -V/T = 1.965724
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 8 -123.419108714 6.35D-05 -3.55D-08 5 1 1 0
Virial theorem: -V/T = 1.965721
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 9 -123.419108714 7.34D-06 -5.00D-10 5 1 1 0
Virial theorem: -V/T = 1.965721
@ MULPOP B -0.56; F 0.56;
-----------------------------------------------------------------------------
@ 10 -123.419108714 8.25D-07 -4.83D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.419108714453 8.25D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.46129772 -7.65850781 -1.94785902 -1.00276679 -0.35431406
0.15037928 0.24344491 0.54481733 0.54551700 0.76449602
0.93700031 0.95912755 1.62307891 1.73903551 1.99279764
2.04777842 2.39076343 2.51994910 2.98547299 3.33146742
3.69260199 4.82722177 5.34635667 6.60662850 7.45090242
2 B1 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704
1.23257420 1.93138502 2.10336065 2.40043252 2.63376184
3.42324596 5.76572080 7.24290814 7.78217365 9.02346012
10.59510700
3 B2 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704
1.23257420 1.93138502 2.10336065 2.40043252 2.63376184
3.42324596 5.76572080 7.24290814 7.78217365 9.02346012
10.59510700
4 A2 0.54551700 1.73903551 2.04777842 2.98547299 7.45090242
9.10035635
E(LUMO) : 0.14385117 au (symmetry 2)
- E(HOMO) : -0.35431406 au (symmetry 1)
------------------------------------------
gap : 0.49816523 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.419108714453
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -153.419108714453
@ Final gradient norm: 0.000000825490
Date and time (Linux) : Wed Oct 9 16:13:53 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0016 0.9907 -0.0760 0.0396 -0.0061 0.0248 0.1028
2 B :s 0.0055 0.0038 0.5284 -0.4929 -0.6875 -0.0006 0.0791
3 B :s 0.0008 0.0183 -0.0238 0.0138 0.0487 -0.7384 -0.6117
4 B :s -0.0029 -0.0047 -0.1970 0.2120 -0.3275 2.8654 3.3743
5 B :pz 0.0003 0.0736 0.6255 -0.7161 0.6585 0.2560 0.2975
6 B :pz 0.0033 -0.0503 -0.2488 0.2836 -0.1722 -0.6301 0.8451
7 B :pz -0.0001 -0.0249 -0.2218 0.2616 -0.1179 0.9779 -1.1491
8 B :dxx 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277
9 B :dyy 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277
10 B :dzz -0.0001 0.0076 0.0390 -0.0390 0.0227 -0.0928 -0.0719
11 B :dxx 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558
12 B :dyy 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558
13 B :dzz 0.0006 0.0006 0.0059 -0.0125 0.0306 -0.4049 -0.6763
14 B :fxxz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516
15 B :fyyz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516
16 B :fzzz -0.0003 0.0034 0.0176 -0.0196 0.0089 0.0673 -0.0543
17 F :s 0.9940 -0.0116 -0.0255 0.0188 -0.0012 -0.0075 -0.0058
18 F :s -0.0168 0.0070 0.8953 0.2749 0.1508 -0.1820 0.0728
19 F :s 0.0088 -0.0072 -0.0193 0.0210 -0.0108 0.0554 -0.0393
20 F :s -0.0065 0.0109 -0.3449 0.3867 0.0366 -0.5367 -0.1751
21 F :pz -0.0045 -0.0438 -0.2914 1.0539 -0.0694 -0.1393 -0.0495
22 F :pz 0.0027 0.0398 0.1241 -0.1545 0.0406 -0.0535 0.1069
23 F :pz 0.0029 0.0128 0.1401 -0.1978 0.0499 -0.1065 0.3378
27 F :dxx 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264
28 F :dyy 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264
29 F :dzz 0.0028 -0.0054 0.0019 0.0063 -0.0019 0.0745 -0.0569
32 F :fzzz -0.0000 -0.0032 -0.0107 0.0124 -0.0037 -0.0015 -0.0023
Orbital 8 9 10 11 12 13 14
1 B :s 0.0820 -0.0000 0.1021 -0.0544 0.3473 -0.1571 -0.0000
2 B :s 0.6016 0.0000 0.9254 -0.1673 1.9601 -0.3520 0.0000
3 B :s -1.0245 0.0000 -2.1668 0.7268 0.0170 3.0841 0.0000
4 B :s 1.3074 -0.0000 3.6083 -1.3682 0.7411 -1.4744 -0.0000
5 B :pz 0.2421 0.0000 -0.0758 1.2372 -1.1128 -1.1869 0.0000
6 B :pz -2.3637 0.0000 -3.4232 -3.9336 3.7991 6.2757 0.0000
7 B :pz 0.5719 0.0000 0.2184 -0.8842 -0.5457 -0.1483 0.0000
8 B :dxx -0.0362 0.0220 -0.2448 0.1493 -0.0927 -0.0527 0.2308
9 B :dyy -0.0362 -0.0220 -0.2448 0.1493 -0.0927 -0.0527 -0.2308
10 B :dzz -0.0916 -0.0000 -0.3445 -0.0508 -0.0660 0.6681 -0.0000
11 B :dxx -0.6991 -0.5077 -0.9860 0.5499 -0.6790 0.7535 -0.1851
12 B :dyy -0.6991 0.5077 -0.9860 0.5499 -0.6790 0.7535 0.1851
13 B :dzz 0.0300 0.0000 -2.3167 -0.9121 -0.4020 0.7212 0.0000
14 B :fxxz 0.1658 -0.0237 0.1636 0.2761 -0.2792 -0.5485 0.3613
15 B :fyyz 0.1658 0.0237 0.1636 0.2761 -0.2792 -0.5485 -0.3613
16 B :fzzz 0.2229 -0.0000 0.0910 0.1410 -0.3024 -0.5730 -0.0000
17 F :s 0.0387 0.0000 0.0299 0.1412 -0.0527 -0.0283 -0.0000
18 F :s 0.2718 0.0000 0.3066 0.3460 -0.4801 0.2421 -0.0000
19 F :s -0.0777 0.0000 0.0734 -0.1276 -0.5168 0.3871 0.0000
20 F :s 0.4759 -0.0000 3.6475 2.3204 1.5983 -5.5806 -0.0000
21 F :pz -0.1114 -0.0000 0.2282 -0.1241 -0.1434 -0.5950 -0.0000
22 F :pz -0.4374 0.0000 -0.2418 -0.9654 0.2867 1.2777 0.0000
23 F :pz -0.1005 -0.0000 0.1234 3.0004 0.3066 1.0778 -0.0000
24 F :dxx -0.0104 -0.0062 0.0070 -0.0327 -0.0433 0.0311 0.0158
25 F :dyy -0.0104 0.0062 0.0070 -0.0327 -0.0433 0.0311 -0.0158
26 F :dzz -0.0079 -0.0000 0.0047 0.0002 -0.0468 0.0527 -0.0000
27 F :dxx -0.0963 -0.0093 0.0186 -0.0938 -0.3411 0.4111 0.1215
28 F :dyy -0.0963 0.0093 0.0186 -0.0938 -0.3411 0.4111 -0.1215
29 F :dzz 0.0645 0.0000 0.0733 -0.1010 -0.5270 0.0036 0.0000
30 F :fxxz 0.0171 0.0025 -0.0030 0.0504 -0.0051 -0.0362 0.0107
31 F :fyyz 0.0171 -0.0025 -0.0030 0.0504 -0.0051 -0.0362 -0.0107
32 F :fzzz 0.0099 0.0000 0.0073 0.0535 0.0029 -0.0359 0.0000
Orbital 15
1 B :s 0.2804
2 B :s 0.2378
3 B :s -4.1448
4 B :s 2.8340
5 B :pz 0.0698
6 B :pz -4.7653
7 B :pz -0.0609
8 B :dxx -0.6874
9 B :dyy -0.6874
10 B :dzz -0.6704
11 B :dxx -0.9866
12 B :dyy -0.9866
13 B :dzz -2.3609
14 B :fxxz 0.1717
15 B :fyyz 0.1717
16 B :fzzz -0.1634
17 F :s -0.0640
18 F :s -0.3798
19 F :s -0.5143
20 F :s 11.2168
21 F :pz -0.2697
22 F :pz -0.2337
23 F :pz -0.9274
24 F :dxx -0.0334
25 F :dyy -0.0334
26 F :dzz -0.0414
27 F :dxx -0.3641
28 F :dyy -0.3641
29 F :dzz -0.6018
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 0.0000
2 B :px 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000
3 B :px 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000
4 B :dxz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 0.0000
5 B :dxz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000
6 B :fxxx -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041
7 B :fxyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122
8 B :fxzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 0.0000
9 F :px -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000
10 F :px 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000
11 F :px 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000
12 F :dxz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000
13 F :dxz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000
14 F :fxxx -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004
15 F :fxyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013
16 F :fxzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000
Orbital 8 9 10 11
1 B :px 0.7375 0.2210 0.3224 -3.1507
2 B :px 0.0382 5.0556 -1.9860 0.3195
3 B :px -0.0329 -0.7243 0.1884 0.8979
4 B :dxz -0.4941 0.4818 0.9867 -1.4280
5 B :dxz 1.2977 0.4059 0.2100 -0.7525
6 B :fxxx -0.0060 -0.8329 0.2209 0.0526
7 B :fxyy -0.0060 -0.8329 0.2209 0.0526
8 B :fxzz 0.7618 -0.2417 1.1327 -0.4993
9 F :px 0.3702 0.2676 -0.1645 1.8667
10 F :px -0.5839 -1.2172 -1.3872 -1.7519
11 F :px -1.9471 -0.7400 -0.3070 1.9655
12 F :dxz 0.0110 -0.0337 -0.0187 0.0073
13 F :dxz 0.3289 0.0543 -0.2779 -1.4684
14 F :fxxx 0.0241 0.0605 0.0422 0.1786
15 F :fxyy 0.0241 0.0605 0.0422 0.1786
16 F :fxzz 0.0308 0.0456 0.0230 0.2103
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 -0.0000
2 B :py 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000
3 B :py 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000
4 B :dyz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 -0.0000
5 B :dyz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000
6 B :fxxy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122
7 B :fyyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041
8 B :fyzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 -0.0000
9 F :py -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000
10 F :py 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000
11 F :py 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000
12 F :dyz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000
13 F :dyz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000
14 F :fxxy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013
15 F :fyyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004
16 F :fyzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000
Orbital 8 9 10 11
1 B :py 0.7375 0.2210 0.3224 -3.1507
2 B :py 0.0382 5.0556 -1.9860 0.3195
3 B :py -0.0329 -0.7243 0.1884 0.8979
4 B :dyz -0.4941 0.4818 0.9867 -1.4280
5 B :dyz 1.2977 0.4059 0.2100 -0.7525
6 B :fxxy -0.0060 -0.8329 0.2209 0.0526
7 B :fyyy -0.0060 -0.8329 0.2209 0.0526
8 B :fyzz 0.7618 -0.2417 1.1327 -0.4993
9 F :py 0.3702 0.2676 -0.1645 1.8667
10 F :py -0.5839 -1.2172 -1.3872 -1.7519
11 F :py -1.9471 -0.7400 -0.3070 1.9655
12 F :dyz 0.0110 -0.0337 -0.0187 0.0073
13 F :dyz 0.3289 0.0543 -0.2779 -1.4684
14 F :fxxy 0.0241 0.0605 0.0422 0.1786
15 F :fyyy 0.0241 0.0605 0.0422 0.1786
16 F :fyzz 0.0308 0.0456 0.0230 0.2103
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0441 0.4616 0.9673 0.7571 0.3722 0.2899
2 B :dxy -1.0155 -0.3702 -0.5348 0.0165 -0.1096 0.0683
3 B :fxyz -0.0474 0.7225 -0.5874 0.9287 0.2212 0.3380
4 F :dxy -0.0123 0.0316 -0.0039 0.0146 -0.2889 1.1659
5 F :dxy -0.0186 0.2430 0.1807 -1.4160 -0.1095 -0.9445
6 F :fxyz 0.0050 0.0214 -0.0175 0.0069 1.0141 0.3394
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:13:53 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4613
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6585
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -123.7222174014937934
Iter. 1: Coupled cluster CC2 energy : -123.7221765067421302
Iter. 2: Coupled cluster CC2 energy : -123.7238481317761085
Iter. 3: Coupled cluster CC2 energy : -123.7240566624593328
Iter. 4: Coupled cluster CC2 energy : -123.7240033702659616
Iter. 5: Coupled cluster CC2 energy : -123.7240017297042840
Iter. 6: Coupled cluster CC2 energy : -123.7240039130072518
Iter. 7: Coupled cluster CC2 energy : -123.7240037162601567
Iter. 8: Coupled cluster CC2 energy : -123.7240036803871703
Iter. 9: Coupled cluster CC2 energy : -123.7240036900652740
CC2 energy converged to within 0.10D-07 is -123.724003690065
Final 2-norm of the CC vector function: 4.56473884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total MP2 energy: -123.7222174015
Total CC2 energy: -123.7240036901
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031566405 8.2493118210
2 0.3921558235 10.6711027832
3 0.6377683542 17.3545597222
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.420847049544335
@@ 1 2 -123.331847866574563
@@ 1 3 -123.086235335897101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.978445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075946 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067902 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046810 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.035428 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.037770 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.037770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1269 %
Double Excitation Contribution : 1.8731 %
||T1||/||T2|| : 7.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.036022 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6808 %
Double Excitation Contribution : 2.3192 %
||T1||/||T2|| : 6.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.978232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.037978 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.043218 |
| 1 1 1 1 | 5 3 3 3 | 59 57 | 1768 | -0.036752 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.036294 |
| 2 2 1 1 | 3 1 3 3 | 33 31 | 6775 | 0.030770 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.036294 |
| 3 3 1 1 | 3 1 3 3 | 33 31 | 9856 | 0.030770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197667
Printed all double excitations greater than 0.030458
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766049168 7.5268026641
2 0.3346985039 9.1076095835
3 0.5658780912 15.3983261554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.447398773311846
@@ 1 2 -123.389305186188025
@@ 1 3 -123.158125598872630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.0945 % / 0.4150 %
||T1||/||T2|| : 13.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031083 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.028325 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.017364 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.017364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6998 %
Double Excitation Contribution (+/-): 0.0407 % / 0.2595 %
||T1||/||T2|| : 18.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026449 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.013571 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014055 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.017307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5655 %
Double Excitation Contribution (+/-): 0.0718 % / 0.3627 %
||T1||/||T2|| : 15.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.973935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.015374 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.031169 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.023109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013184
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852704000 7.7626024588
2 0.4717865551 12.8379652150
3 0.7440888478 20.2476875225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.438733290040219
@@ 2 2 -123.252217134997593
@@ 2 3 -122.979914842313917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9315 %
Double Excitation Contribution : 3.0685 %
||T1||/||T2|| : 5.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.978559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077026 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084985 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063923 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.036921 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6542 %
Double Excitation Contribution : 2.3458 %
||T1||/||T2|| : 6.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.974610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055004 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067484 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.031927 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.031734 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.961785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089471 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.087982 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.061562 |
| 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.046133 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.058796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110446684 5.7428175573
2 0.4046889738 11.0121471504
3 0.7308793860 19.8882397841
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.512959021665139
@@ 2 2 -123.319314716309421
@@ 2 3 -122.993124304045963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.0517 % / 0.2638 %
||T1||/||T2|| : 17.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.899139 |
| 2 1 | 2 3 | 32 | | -0.429610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017049 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022814 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5691 %
Double Excitation Contribution (+/-): 0.0677 % / 0.3632 %
||T1||/||T2|| : 15.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.422347 |
| 2 1 | 2 3 | 32 | | 0.895943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017635 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014519 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.022419 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021536 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.017564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5371 %
Double Excitation Contribution (+/-): 0.0825 % / 0.3805 %
||T1||/||T2|| : 14.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.987884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.019900 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.024216 |
| 2 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.018159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013608
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852704000 7.7626024588
2 0.4717865551 12.8379652150
3 0.7440888478 20.2476875225
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.438733290040219
@@ 3 2 -123.252217134997622
@@ 3 3 -122.979914842313974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9315 %
Double Excitation Contribution : 3.0685 %
||T1||/||T2|| : 5.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.978559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077026 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084985 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063923 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.036921 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6542 %
Double Excitation Contribution : 2.3458 %
||T1||/||T2|| : 6.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.974610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055004 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067484 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.031927 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.031734 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.961785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089471 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.087982 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.061562 |
| 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.046133 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.058796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110446684 5.7428175573
2 0.4046889738 11.0121471504
3 0.7308793860 19.8882397841
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.512959021665139
@@ 3 2 -123.319314716309435
@@ 3 3 -122.993124304046034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.0517 % / 0.2638 %
||T1||/||T2|| : 17.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.899139 |
| 3 1 | 2 3 | 32 | | -0.429610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017049 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022814 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5691 %
Double Excitation Contribution (+/-): 0.0677 % / 0.3632 %
||T1||/||T2|| : 15.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.422347 |
| 3 1 | 2 3 | 32 | | 0.895943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017635 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014519 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.022419 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021536 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.017564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5371 %
Double Excitation Contribution (+/-): 0.0825 % / 0.3805 %
||T1||/||T2|| : 14.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.987884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.019900 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.024216 |
| 3 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.018159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5981258244 16.2758316134
2 0.7895751907 21.4854338778
3 0.7895876259 21.4857722545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.125877865674042
@@ 4 2 -122.934428499329641
@@ 4 3 -122.934416064214560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5655 %
Double Excitation Contribution : 4.4345 %
||T1||/||T2|| : 4.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.976887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.122799 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059418 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059421 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.055598 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.058510 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
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 | 34 | | 0.644655 |
| 2 3 | 2 1 | 35 | | -0.235598 |
| 3 2 | 1 1 | 19 | | 0.639105 |
| 3 2 | 2 1 | 20 | | -0.233458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.072501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1261 %
Double Excitation Contribution : 3.8739 %
||T1||/||T2|| : 4.9813
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 | 34 | | 0.642795 |
| 2 3 | 2 1 | 35 | | -0.247062 |
| 3 2 | 1 1 | 19 | | -0.636558 |
| 3 2 | 2 1 | 20 | | 0.244777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | -0.007942 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.020768 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | 0.008023 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.021086 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | -0.019444 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.015395 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | -0.012218 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012222 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.019599 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.015532 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.019475 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.015405 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012333 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | 3745 | -0.007878 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | -0.019631 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.015542 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | -0.012337 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | 4993 | 0.007883 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.020909 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.014258 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | -0.014845 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | 0.020589 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | 8116 | 0.011361 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.010185 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.036790 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | -0.025584 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.030194 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.012721 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.009864 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | 8250 | 0.010883 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008162 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | 9750 | 0.009760 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | 9781 | -0.011473 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.010285 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.012376 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.037184 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.024291 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.028203 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.021300 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.016958 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | -0.010748 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.037205 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.025852 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.030497 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.010475 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.013888 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.011866 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008082 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | 8085 | -0.009665 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.012256 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.023951 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.019397 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | 0.011900 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036812 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.024052 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.027929 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.008815 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.013743 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | -0.009909 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012535 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.031433 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.013236 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011948 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.024410 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | 0.010285 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.024189 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.019590 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | -0.012017 |
| 3 1 2 1 | 2 27 1 3 | 20 81 | 9944 | 0.007887 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.008935 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.013884 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.007947 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.011914 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | 0.009813 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012414 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.031125 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.013108 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | -0.011832 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.024172 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | -0.010185 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.021093 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.016800 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | 0.010647 |
| 2 1 3 1 | 2 19 1 2 | 35 46 | 8279 | -0.008361 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.010369 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.013739 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.021115 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.014399 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | 0.014992 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | -0.020792 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.012844 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.009958 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | 9915 | -0.010987 |
| 2 1 3 1 | 2 27 1 3 | 35 81 | 9959 | 0.008440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.007873
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5720520893 15.5663291912
2 0.7752564838 21.0958020409
3 0.7881487614 21.4466187624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.151951600724203
@@ 4 2 -122.948747206304262
@@ 4 3 -122.935854928615768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6543 %
Double Excitation Contribution (+/-): 0.0556 % / 0.2901 %
||T1||/||T2|| : 16.9781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993520 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.020474 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021470 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.019329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199654
Printed all double excitations greater than 0.011759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.3549 % / 0.8938 %
||T1||/||T2|| : 8.8930
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 | 34 | | 0.631794 |
| 2 3 | 2 1 | 35 | | -0.273530 |
| 3 2 | 1 1 | 19 | | 0.631820 |
| 3 2 | 2 1 | 20 | | -0.273545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.010465 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.010456 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004582 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.005991 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006204 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006593 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005655 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005994 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010489 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008527 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010488 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008527 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005994 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004577 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005992 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006205 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006593 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005655 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009321 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.010141 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.006238 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.006948 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.007047 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.007229 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.008722 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.010014 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.004861 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.005530 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.005051 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.004996 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.017403 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012320 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.014772 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006596 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006551 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004907 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.008108 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.005645 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.004679 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (+) 9750 | 0.005017 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.004728 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.004861 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.005530 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.005052 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.004997 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.005379 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.006001 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015233 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010871 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013325 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.010199 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.008114 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.005199 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.017404 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012318 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.014770 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005986 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006706 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (+) 8085 | 0.005016 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.004728 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.005381 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.006002 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.011768 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.009881 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.005984 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015232 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005988 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010873 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.012812 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013327 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.004610 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006356 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.004507 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | -0.004817 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | (-) 9754 | 0.004804 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.005701 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.006095 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.005586 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011801 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014738 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.009441 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.006323 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005837 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.008346 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.011709 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.004986 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.011767 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.009882 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.005982 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004610 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006355 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004506 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | -0.004816 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | (-) 8089 | 0.004803 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.005701 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.006095 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.005591 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011803 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014742 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.009438 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.006321 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005836 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.008347 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.011711 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.004986 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009691 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.010199 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.008627 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.008113 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.005605 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.005200 |
| 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | -0.004588 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006707 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009321 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.010142 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.006237 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.006947 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.007046 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.007228 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.008722 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.010013 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006598 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006552 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.004909 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.008108 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.005645 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.004680 |
| 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | -0.004587 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.008628 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012810 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009691 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.005603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.004470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4380 %
Double Excitation Contribution (+/-): 0.3928 % / 1.1692 %
||T1||/||T2|| : 7.9386
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 | 34 | | 0.647037 |
| 2 3 | 2 1 | 35 | | -0.249340 |
| 3 2 | 1 1 | 19 | | -0.647062 |
| 3 2 | 2 1 | 20 | | 0.249368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.038222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -123.7240036900652740
Iter. 1: Coupled cluster CCSD energy : -123.7293862728785570
Iter. 2: Coupled cluster CCSD energy : -123.7346245074353277
Iter. 3: Coupled cluster CCSD energy : -123.7342962899139849
Iter. 4: Coupled cluster CCSD energy : -123.7342016939073090
Iter. 5: Coupled cluster CCSD energy : -123.7342141460766385
Iter. 6: Coupled cluster CCSD energy : -123.7342109050867549
Iter. 7: Coupled cluster CCSD energy : -123.7342114696189270
Iter. 8: Coupled cluster CCSD energy : -123.7342116164797119
Iter. 9: Coupled cluster CCSD energy : -123.7342116053330869
Iter. 10: Coupled cluster CCSD energy : -123.7342115977451158
CCSD energy converged to within 0.10D-07 is -123.734211597745
Final 2-norm of the CC vector function: 5.93582435D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7240036901
Total CCSD energy: -123.7342115977
+--------------------------------------------+
! 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: 13665
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 0.3022739453 8.2252924624
2 0.3877429425 10.5510221822
3 0.6246072790 16.9964286495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.431937652438293
@@ 1 2 -123.346468655277505
@@ 1 3 -123.109604318735776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8636 %
Double Excitation Contribution : 4.1364 %
||T1||/||T2|| : 4.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.087126 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092638 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.080345 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.043004 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.045821 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.045821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1132 %
Double Excitation Contribution : 3.8868 %
||T1||/||T2|| : 4.9728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.971395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.058990 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.124903 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043730 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.044612 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.044612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1271 %
Double Excitation Contribution : 27.8729 %
||T1||/||T2|| : 1.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.839028 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.241544 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.256494 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.241544 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.256494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.169855
Printed all double excitations greater than 0.105590
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2778747575 7.5613567890
2 0.3370022678 9.1702981898
3 0.5663594605 15.4114248809
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.456336840230634
@@ 1 2 -123.397209329905991
@@ 1 3 -123.167852137235684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1782 %
Double Excitation Contribution (+/-): 0.1008 % / 0.7209 %
||T1||/||T2|| : 10.9858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042459 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.037818 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022013 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4310 %
Double Excitation Contribution (+/-): 0.0410 % / 0.5280 %
||T1||/||T2|| : 13.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038364 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.023408 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018589 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023403 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.016780 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.016780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1672 %
Double Excitation Contribution (+/-): 0.0758 % / 0.7570 %
||T1||/||T2|| : 10.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.973844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019810 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.047398 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.036217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018252
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2822590204 7.6806586506
2 0.4689267968 12.7601472349
3 0.6888669013 18.7450219208
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.451952577355158
@@ 2 2 -123.265284800916319
@@ 2 3 -123.045344696445838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5862 %
Double Excitation Contribution : 5.4138 %
||T1||/||T2|| : 4.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099092 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.119392 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8106 %
Double Excitation Contribution : 5.1894 %
||T1||/||T2|| : 4.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.070592 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118916 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.057993 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.051157 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.052020 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.052020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4438 %
Double Excitation Contribution : 68.5562 %
||T1||/||T2|| : 0.6772
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 | 46 | | -0.130723 |
| 2 1 | 3 3 | 33 | | 0.534711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.543710 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249645 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.168501 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.474978 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.192597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.112150
Printed all double excitations greater than 0.165597
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2132272603 5.8022089034
2 0.4045209957 11.0075762347
3 0.6882053061 18.7270190000
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.520984337469926
@@ 2 2 -123.329690602054157
@@ 2 3 -123.046006291631727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4389 %
Double Excitation Contribution (+/-): 0.0536 % / 0.5075 %
||T1||/||T2|| : 13.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.900141 |
| 2 1 | 2 3 | 32 | | -0.424611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026141 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034098 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.0740 % / 0.7874 %
||T1||/||T2|| : 10.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.413797 |
| 2 1 | 2 3 | 32 | | 0.897666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024987 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021547 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.039976 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036125 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.030176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4302 %
Double Excitation Contribution (+/-): 0.2922 % / 79.2775 %
||T1||/||T2|| : 0.5067
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 | 46 | | 0.319315 |
| 2 1 | 1 2 | 16 | | 0.110152 |
| 2 1 | 1 3 | 31 | | 0.099746 |
| 2 1 | 3 3 | 33 | | -0.256660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.664127 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.188421 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.197370 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.490402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.090400
Printed all double excitations greater than 0.178404
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2822590204 7.6806586506
2 0.4689267968 12.7601472349
3 0.6888669013 18.7450219208
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.451952577355158
@@ 3 2 -123.265284800916319
@@ 3 3 -123.045344696445866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5862 %
Double Excitation Contribution : 5.4138 %
||T1||/||T2|| : 4.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099092 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.119392 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8106 %
Double Excitation Contribution : 5.1894 %
||T1||/||T2|| : 4.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.070592 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118916 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.057993 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.051157 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.052020 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.052020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4438 %
Double Excitation Contribution : 68.5562 %
||T1||/||T2|| : 0.6772
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 | 52 | | -0.130723 |
| 3 1 | 3 3 | 33 | | 0.534711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.543710 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249645 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.168501 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.474978 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.192597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.112150
Printed all double excitations greater than 0.165597
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2132272603 5.8022089034
2 0.4045209957 11.0075762347
3 0.6882053061 18.7270190000
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.520984337469926
@@ 3 2 -123.329690602054171
@@ 3 3 -123.046006291631727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4389 %
Double Excitation Contribution (+/-): 0.0536 % / 0.5075 %
||T1||/||T2|| : 13.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.900141 |
| 3 1 | 2 3 | 32 | | -0.424611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026141 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034098 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.0740 % / 0.7874 %
||T1||/||T2|| : 10.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.413797 |
| 3 1 | 2 3 | 32 | | 0.897666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024987 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021547 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.039976 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036125 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.030176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4302 %
Double Excitation Contribution (+/-): 0.2922 % / 79.2775 %
||T1||/||T2|| : 0.5067
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 | 52 | | 0.319315 |
| 3 1 | 1 2 | 16 | | 0.110152 |
| 3 1 | 1 3 | 31 | | 0.099746 |
| 3 1 | 3 3 | 33 | | -0.256660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.664127 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.188421 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.197370 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.490402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.090400
Printed all double excitations greater than 0.178404
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5536340880 15.0651498798
2 0.6743148414 18.3490402284
3 0.7491221026 20.3846493544
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.180577509764348
@@ 4 2 -123.059896756321791
@@ 4 3 -122.985089495131987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1436 %
Double Excitation Contribution : 40.8564 %
||T1||/||T2|| : 1.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.764481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.430080 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.299174 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.299174 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.162291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.153810
Printed all double excitations greater than 0.127838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8741 %
Double Excitation Contribution : 60.1259 %
||T1||/||T2|| : 0.8144
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 | 34 | | 0.135569 |
| 3 2 | 1 1 | 19 | | 0.135569 |
| 4 1 | 1 3 | 13 | | 0.597301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.595353 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.312124 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.312124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.126292
Printed all double excitations greater than 0.155082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9701 %
Double Excitation Contribution : 87.0299 %
||T1||/||T2|| : 0.3860
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 | 34 | | -0.250192 |
| 3 2 | 1 1 | 19 | | 0.250192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.645021 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.645021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.072028
Printed all double excitations greater than 0.186580
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5710565889 15.5392402466
2 0.6037978650 16.4301756894
3 0.7518526392 20.4589510348
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.163155008830998
@@ 4 2 -123.130413732754121
@@ 4 3 -122.982358958535698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1421 %
Double Excitation Contribution (+/-): 0.0667 % / 0.7912 %
||T1||/||T2|| : 10.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.991510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022001 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022001 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.035941 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038490 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.034809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8778 %
Double Excitation Contribution (+/-): 0.3043 % / 89.8179 %
||T1||/||T2|| : 0.3311
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 | 34 | | -0.202258 |
| 2 3 | 2 1 | 35 | | 0.088643 |
| 3 2 | 1 1 | 19 | | 0.202258 |
| 3 2 | 2 1 | 20 | | -0.088643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.693842 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.432821 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.432821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.062858
Printed all double excitations greater than 0.189865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1997 %
Double Excitation Contribution (+/-): 0.3435 % / 34.4568 %
||T1||/||T2|| : 1.3688
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 | 34 | | 0.538019 |
| 3 2 | 1 1 | 19 | | 0.538018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.401677 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.401679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.161493
Printed all double excitations greater than 0.117984
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -123.7342115977451158
Iter. 1: Coupled cluster CC3 energy : -123.7419251637441704
Iter. 2: Coupled cluster CC3 energy : -123.7420021626662248
Iter. 3: Coupled cluster CC3 energy : -123.7422323594339701
Iter. 4: Coupled cluster CC3 energy : -123.7422621095989115
Iter. 5: Coupled cluster CC3 energy : -123.7422549947864496
Iter. 6: Coupled cluster CC3 energy : -123.7422554355065358
Iter. 7: Coupled cluster CC3 energy : -123.7422555071339048
Iter. 8: Coupled cluster CC3 energy : -123.7422554537970285
Iter. 9: Coupled cluster CC3 energy : -123.7422554576090192
CC3 energy converged to within 0.10D-07 is -123.742255457609
Final 2-norm of the CC vector function: 3.06986888D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7342115977
Total CC3 energy: -123.7422554576
+--------------------------------------------+
! 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: 13665
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= 0.624607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3003748302 8.1736149126
2 0.3864281403 10.5152445962
3 0.6011377699 16.3577908201
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.441880627370281
@@ 1 2 -123.355827317272173
@@ 1 3 -123.141117687699833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1643 %
Double Excitation Contribution : 4.8357 %
||T1||/||T2|| : 4.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.098299 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097531 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084551 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047119 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.052160 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.052160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7424 %
Double Excitation Contribution : 4.2576 %
||T1||/||T2|| : 4.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.969966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061791 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128810 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044812 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047988 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4917 %
Double Excitation Contribution : 68.5083 %
||T1||/||T2|| : 0.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.542204 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.384451 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.416852 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.384451 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.112235
Printed all double excitations greater than 0.165540
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= 0.601138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300405 8.174436
2 0.386443 10.515653
3 0.601355 16.363705
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= 0.601355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300405 8.174431
2 0.386443 10.515650
3 0.601353 16.363660
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.140901990690125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1702 %
Double Excitation Contribution : 4.8298 %
||T1||/||T2|| : 4.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.098186 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097482 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084534 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047089 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.052116 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.052116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7448 %
Double Excitation Contribution : 4.2552 %
||T1||/||T2|| : 4.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.969975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061770 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128775 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044809 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047980 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6913 %
Double Excitation Contribution : 68.3087 %
||T1||/||T2|| : 0.6811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.544029 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.383775 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.416338 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.383775 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.112590
Printed all double excitations greater than 0.165298
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= 0.386443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300652 8.181149
2 0.386579 10.519340
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= 0.386579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300652 8.181146
2 0.386579 10.519339
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.355676860959306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2249 %
Double Excitation Contribution : 4.7751 %
||T1||/||T2|| : 4.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.967246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.097213 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097047 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084224 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046797 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051695 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7695 %
Double Excitation Contribution : 4.2305 %
||T1||/||T2|| : 4.7579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.970071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061527 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128460 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044760 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047843 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195724
Printed all double excitations greater than 0.041136
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300743 8.183623
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.441512847492035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2437 %
Double Excitation Contribution : 4.7563 %
||T1||/||T2|| : 4.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.967347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.096872 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096893 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084129 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046693 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051548 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043618
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.566359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2764962945 7.5238469029
2 0.3373209028 9.1789686878
3 0.5656623036 15.3924542759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.465759163087398
@@ 1 2 -123.404934554821054
@@ 1 3 -123.176593154026818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0516 %
Double Excitation Contribution (+/-): 0.1196 % / 0.8288 %
||T1||/||T2|| : 10.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045265 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039782 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024932 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3573 %
Double Excitation Contribution (+/-): 0.0487 % / 0.5939 %
||T1||/||T2|| : 12.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041103 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024054 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019572 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023257 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018436 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.0885 % / 0.8852 %
||T1||/||T2|| : 10.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.973959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022848 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.051565 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.037403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019735
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= 0.565662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276497 7.523855
2 0.337321 9.178968
3 0.565662 15.392459
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 -123.176592984682202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0516 %
Double Excitation Contribution (+/-): 0.1196 % / 0.8288 %
||T1||/||T2|| : 10.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045265 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039782 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024932 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3573 %
Double Excitation Contribution (+/-): 0.0487 % / 0.5940 %
||T1||/||T2|| : 12.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041103 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024054 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019572 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023257 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018436 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.0885 % / 0.8852 %
||T1||/||T2|| : 10.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.973959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022848 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.051565 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.037403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019735
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= 0.337321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276721 7.529966
2 0.337376 9.180457
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.404879843618502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.1184 % / 0.8210 %
||T1||/||T2|| : 10.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045014 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039630 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024740 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3624 %
Double Excitation Contribution (+/-): 0.0482 % / 0.5895 %
||T1||/||T2|| : 12.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.040878 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024013 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019505 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023267 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018343 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015971
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276776 7.531454
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.465479619871459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0624 %
Double Excitation Contribution (+/-): 0.1182 % / 0.8194 %
||T1||/||T2|| : 10.2787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044962 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039602 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024704 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.688867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2808430574 7.6421283380
2 0.4672952718 12.7157511798
3 0.6511108722 17.7176281060
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.461412400193581
@@ 2 2 -123.274960185831247
@@ 2 3 -123.091144585436183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9084 %
Double Excitation Contribution : 6.0916 %
||T1||/||T2|| : 3.9263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110521 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124589 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8329 %
Double Excitation Contribution : 6.1671 %
||T1||/||T2|| : 3.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.085018 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132483 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066296 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053530 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.054051 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4141 %
Double Excitation Contribution : 86.5859 %
||T1||/||T2|| : 0.3936
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 | 46 | | -0.124422 |
| 2 1 | 1 3 | 31 | | 0.074484 |
| 2 1 | 3 3 | 33 | | 0.332070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.666153 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.560015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.073251
Printed all double excitations greater than 0.186103
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= 0.651111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280881 7.643153
2 0.467345 12.717117
3 0.651644 17.732127
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= 0.651644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280880 7.643140
2 0.467345 12.717100
3 0.651636 17.731926
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.090619140559184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9178 %
Double Excitation Contribution : 6.0822 %
||T1||/||T2|| : 3.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110339 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124518 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8447 %
Double Excitation Contribution : 6.1553 %
||T1||/||T2|| : 3.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084764 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132319 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066246 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053527 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.054034 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193747
Printed all double excitations greater than 0.049620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5443 %
Double Excitation Contribution : 86.4557 %
||T1||/||T2|| : 0.3958
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 | 46 | | -0.124528 |
| 2 1 | 1 3 | 31 | | 0.074408 |
| 2 1 | 3 3 | 33 | | 0.333972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.665007 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.559809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.073605
Printed all double excitations greater than 0.185963
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= 0.467345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281051 7.647780
2 0.467566 12.723108
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= 0.467566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281051 7.647775
2 0.467565 12.723101
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 -123.274690077638553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9615 %
Double Excitation Contribution : 6.0385 %
||T1||/||T2|| : 3.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109529 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124175 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9087 %
Double Excitation Contribution : 6.0913 %
||T1||/||T2|| : 3.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083574 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131444 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065825 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053411 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.053953 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.053953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049361
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281208 7.652053
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281208 7.652050
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.461047802316131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.108830 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.123895 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.688205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2131218145 5.7993395776
2 0.4039808509 10.9928781462
3 0.6448542221 17.5473759958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.529133643119295
@@ 2 2 -123.338274606750559
@@ 2 3 -123.097401235551587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5730 %
||T1||/||T2|| : 12.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.900774 |
| 2 1 | 2 3 | 32 | | -0.422353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029130 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035472 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0158 %
Double Excitation Contribution (+/-): 0.0872 % / 0.8970 %
||T1||/||T2|| : 10.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.412508 |
| 2 1 | 2 3 | 32 | | 0.897573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026331 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022110 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044386 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037496 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9677 %
Double Excitation Contribution (+/-): 0.3271 % / 89.7052 %
||T1||/||T2|| : 0.3327
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 | 46 | | 0.255553 |
| 2 1 | 1 3 | 31 | | 0.088946 |
| 2 1 | 2 3 | 32 | | -0.078706 |
| 2 1 | 3 3 | 33 | | -0.114155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.744135 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193041 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.516753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.063143
Printed all double excitations greater than 0.189771
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= 0.644854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213141 5.799869
2 0.404012 10.993722
3 0.645534 17.565861
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= 0.645534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213141 5.799861
2 0.404012 10.993717
3 0.645524 17.565599
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.096731551535740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5725 %
||T1||/||T2|| : 12.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.900770 |
| 2 1 | 2 3 | 32 | | -0.422367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029076 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035468 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.0870 % / 0.8957 %
||T1||/||T2|| : 10.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.412485 |
| 2 1 | 2 3 | 32 | | 0.897594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026303 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022107 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044337 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037486 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0550 %
Double Excitation Contribution (+/-): 0.3266 % / 89.6183 %
||T1||/||T2|| : 0.3344
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 | 46 | | 0.256427 |
| 2 1 | 1 3 | 31 | | 0.089121 |
| 2 1 | 2 3 | 32 | | -0.078822 |
| 2 1 | 3 3 | 33 | | -0.115311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.743104 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193260 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.517076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.063419
Printed all double excitations greater than 0.189679
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= 0.404012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213299 5.804161
2 0.404177 10.998212
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= 0.404177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213299 5.804160
2 0.404177 10.998210
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 -123.338078649155676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3718 %
Double Excitation Contribution (+/-): 0.0608 % / 0.5674 %
||T1||/||T2|| : 12.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.900787 |
| 2 1 | 2 3 | 32 | | -0.422413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028841 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035322 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.0861 % / 0.8876 %
||T1||/||T2|| : 10.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.412400 |
| 2 1 | 2 3 | 32 | | 0.897689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026144 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022021 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044072 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037391 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213406 5.807065
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213406 5.807064
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.528849787326536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3754 %
Double Excitation Contribution (+/-): 0.0605 % / 0.5642 %
||T1||/||T2|| : 12.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.900812 |
| 2 1 | 2 3 | 32 | | -0.422411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028675 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035234 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015807
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.688867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2808430574 7.6421283380
2 0.4672952718 12.7157511798
3 0.6511108722 17.7176281060
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.461412400193581
@@ 3 2 -123.274960185831276
@@ 3 3 -123.091144585436197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9084 %
Double Excitation Contribution : 6.0916 %
||T1||/||T2|| : 3.9263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110521 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124589 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8329 %
Double Excitation Contribution : 6.1671 %
||T1||/||T2|| : 3.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.085018 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132483 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066296 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053530 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.054051 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4141 %
Double Excitation Contribution : 86.5859 %
||T1||/||T2|| : 0.3936
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 | 52 | | -0.124422 |
| 3 1 | 1 3 | 31 | | 0.074484 |
| 3 1 | 3 3 | 33 | | 0.332070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.666153 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.560015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.073251
Printed all double excitations greater than 0.186103
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= 0.651111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280881 7.643153
2 0.467345 12.717117
3 0.651644 17.732127
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= 0.651644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280880 7.643140
2 0.467345 12.717100
3 0.651636 17.731926
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.090619140559198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9178 %
Double Excitation Contribution : 6.0822 %
||T1||/||T2|| : 3.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110339 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124518 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8447 %
Double Excitation Contribution : 6.1553 %
||T1||/||T2|| : 3.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084764 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132319 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066246 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053527 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.054034 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193747
Printed all double excitations greater than 0.049620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5443 %
Double Excitation Contribution : 86.4557 %
||T1||/||T2|| : 0.3958
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 | 52 | | -0.124528 |
| 3 1 | 1 3 | 31 | | 0.074408 |
| 3 1 | 3 3 | 33 | | 0.333972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.665007 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.559809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.073605
Printed all double excitations greater than 0.185963
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= 0.467345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281051 7.647780
2 0.467566 12.723108
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= 0.467566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281051 7.647775
2 0.467565 12.723101
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 -123.274690077638581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9615 %
Double Excitation Contribution : 6.0385 %
||T1||/||T2|| : 3.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109529 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124175 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9087 %
Double Excitation Contribution : 6.0913 %
||T1||/||T2|| : 3.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083574 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131444 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065825 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053411 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.053953 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.053953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049361
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281208 7.652053
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281208 7.652050
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.461047802316131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.108830 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.123895 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.688205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2131218145 5.7993395776
2 0.4039808509 10.9928781462
3 0.6448542221 17.5473759958
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.529133643119295
@@ 3 2 -123.338274606750574
@@ 3 3 -123.097401235551601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5730 %
||T1||/||T2|| : 12.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.900774 |
| 3 1 | 2 3 | 32 | | -0.422353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029130 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035472 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0158 %
Double Excitation Contribution (+/-): 0.0872 % / 0.8970 %
||T1||/||T2|| : 10.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.412508 |
| 3 1 | 2 3 | 32 | | 0.897573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026331 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022110 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044386 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037496 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9677 %
Double Excitation Contribution (+/-): 0.3271 % / 89.7052 %
||T1||/||T2|| : 0.3327
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 | 52 | | 0.255553 |
| 3 1 | 1 3 | 31 | | 0.088946 |
| 3 1 | 2 3 | 32 | | -0.078706 |
| 3 1 | 3 3 | 33 | | -0.114155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.744135 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193041 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.516753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.063143
Printed all double excitations greater than 0.189771
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= 0.644854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213141 5.799869
2 0.404012 10.993722
3 0.645534 17.565861
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= 0.645534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213141 5.799861
2 0.404012 10.993717
3 0.645524 17.565599
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.096731551535740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5725 %
||T1||/||T2|| : 12.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.900770 |
| 3 1 | 2 3 | 32 | | -0.422367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029076 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035468 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.0870 % / 0.8957 %
||T1||/||T2|| : 10.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.412485 |
| 3 1 | 2 3 | 32 | | 0.897594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026303 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022107 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044337 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037486 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0550 %
Double Excitation Contribution (+/-): 0.3266 % / 89.6183 %
||T1||/||T2|| : 0.3344
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 | 52 | | 0.256427 |
| 3 1 | 1 3 | 31 | | 0.089121 |
| 3 1 | 2 3 | 32 | | -0.078822 |
| 3 1 | 3 3 | 33 | | -0.115311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.743104 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193260 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.517076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.063419
Printed all double excitations greater than 0.189679
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= 0.404012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213299 5.804161
2 0.404177 10.998212
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= 0.404177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213299 5.804160
2 0.404177 10.998210
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 -123.338078649155690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3718 %
Double Excitation Contribution (+/-): 0.0608 % / 0.5674 %
||T1||/||T2|| : 12.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.900787 |
| 3 1 | 2 3 | 32 | | -0.422413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028841 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035322 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.0861 % / 0.8876 %
||T1||/||T2|| : 10.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.412400 |
| 3 1 | 2 3 | 32 | | 0.897689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026144 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022021 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044072 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037391 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213406 5.807065
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213406 5.807064
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.528849787326536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3754 %
Double Excitation Contribution (+/-): 0.0605 % / 0.5642 %
||T1||/||T2|| : 12.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.900812 |
| 3 1 | 2 3 | 32 | | -0.422411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028675 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035234 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015807
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.749122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5341221918 14.5342041749
2 0.6525370722 17.7564369840
3 0.7167074629 19.5026021389
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.208133265852666
@@ 4 2 -123.089718385369423
@@ 4 3 -123.025547994716518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9138 %
Double Excitation Contribution : 57.0862 %
||T1||/||T2|| : 0.8670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.648721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.529586 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.349710 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.349710 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.131017
Printed all double excitations greater than 0.151111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6256 %
Double Excitation Contribution : 48.3744 %
||T1||/||T2|| : 1.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.702377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.544271 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.250407 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.250407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.143702
Printed all double excitations greater than 0.139103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6983 %
Double Excitation Contribution : 95.3017 %
||T1||/||T2|| : 0.2220
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 | 34 | | -0.152174 |
| 3 2 | 1 1 | 19 | | 0.152174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.675730 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.675730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.043351
Printed all double excitations greater than 0.195245
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= 0.716707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534346 14.540302
2 0.652747 17.762140
3 0.717026 19.511276
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= 0.717026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534344 14.540243
2 0.652745 17.762086
3 0.717023 19.511193
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.025232286230889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0687 %
Double Excitation Contribution : 56.9313 %
||T1||/||T2|| : 0.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.649928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.528539 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.349373 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.349373 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.131253
Printed all double excitations greater than 0.150906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5137 %
Double Excitation Contribution : 48.4863 %
||T1||/||T2|| : 1.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.701508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.544658 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.251225 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.251225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.143546
Printed all double excitations greater than 0.139264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7298 %
Double Excitation Contribution : 95.2702 %
||T1||/||T2|| : 0.2228
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 | 34 | | -0.152683 |
| 3 2 | 1 1 | 19 | | 0.152683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.675614 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.675614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.043496
Printed all double excitations greater than 0.195213
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= 0.652745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534772 14.551882
2 0.653144 17.772958
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= 0.653144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534769 14.551812
2 0.653142 17.772893
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.089113634700809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.3669 %
Double Excitation Contribution : 56.6331 %
||T1||/||T2|| : 0.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.652242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.526528 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.348717 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.348717 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.131707
Printed all double excitations greater than 0.150510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3078 %
Double Excitation Contribution : 48.6922 %
||T1||/||T2|| : 1.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.699872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.545335 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.252782 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.252782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.143259
Printed all double excitations greater than 0.139560
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535505 14.571821
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535500 14.571703
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.206755195582389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8895 %
Double Excitation Contribution : 56.1105 %
||T1||/||T2|| : 0.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.656255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.523052 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.347527 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.347527 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.132498
Printed all double excitations greater than 0.149814
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.751853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5635515954 15.3350189854
2 0.5704140443 15.5217557194
3 0.7234121905 19.6850470581
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.178703862179631
@@ 4 2 -123.171841413265383
@@ 4 3 -123.018843267099484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6109 %
Double Excitation Contribution (+/-): 0.3603 % / 93.0288 %
||T1||/||T2|| : 0.2661
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 | 34 | | -0.165207 |
| 2 3 | 2 1 | 35 | | 0.072595 |
| 3 2 | 1 1 | 19 | | 0.165207 |
| 3 2 | 2 1 | 20 | | -0.072595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.714335 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433155 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.051423
Printed all double excitations greater than 0.193276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9966 %
Double Excitation Contribution (+/-): 0.0777 % / 0.9257 %
||T1||/||T2|| : 9.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990920 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026420 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026420 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039398 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039966 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6489 %
Double Excitation Contribution (+/-): 0.3715 % / 69.9795 %
||T1||/||T2|| : 0.6492
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 | 34 | | 0.367670 |
| 3 2 | 1 1 | 19 | | 0.367670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.576751 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.576751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.108902
Printed all double excitations greater than 0.167751
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= 0.723412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563895 15.344374
2 0.570423 15.522004
3 0.723676 19.692235
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= 0.723676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563892 15.344292
2 0.570423 15.522002
3 0.723675 19.692189
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.018580797990481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6233 %
Double Excitation Contribution (+/-): 0.3596 % / 93.0171 %
||T1||/||T2|| : 0.2663
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 | 34 | | -0.165366 |
| 2 3 | 2 1 | 35 | | 0.072658 |
| 3 2 | 1 1 | 19 | | 0.165366 |
| 3 2 | 2 1 | 20 | | -0.072658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.714060 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433312 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.051472
Printed all double excitations greater than 0.193263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9971 %
Double Excitation Contribution (+/-): 0.0777 % / 0.9252 %
||T1||/||T2|| : 9.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026381 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026381 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039394 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039963 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8401 %
Double Excitation Contribution (+/-): 0.3712 % / 69.7888 %
||T1||/||T2|| : 0.6522
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 | 34 | | 0.368901 |
| 3 2 | 1 1 | 19 | | 0.368901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.575947 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.575947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.109252
Printed all double excitations greater than 0.167523
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= 0.570423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565657 15.392314
2 0.570531 15.524929
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= 0.570531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565656 15.392284
2 0.570531 15.524928
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.171724829957668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7144 %
Double Excitation Contribution (+/-): 0.3566 % / 92.9290 %
||T1||/||T2|| : 0.2683
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 | 34 | | -0.166455 |
| 2 3 | 2 1 | 35 | | 0.073291 |
| 3 2 | 1 1 | 19 | | 0.166455 |
| 3 2 | 2 1 | 20 | | -0.073291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.712371 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434096 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051824
Printed all double excitations greater than 0.193169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.0771 % / 0.9193 %
||T1||/||T2|| : 9.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026285 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026285 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039197 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039881 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019965
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565706 15.393635
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.176549758663313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7144 %
Double Excitation Contribution (+/-): 0.3566 % / 92.9290 %
||T1||/||T2|| : 0.2683
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 | 34 | | -0.166455 |
| 2 3 | 2 1 | 35 | | 0.073291 |
| 3 2 | 1 1 | 19 | | 0.166455 |
| 3 2 | 2 1 | 20 | | -0.073291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.712371 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434096 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051824
Printed all double excitations greater than 0.193169
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.4191087145
Total MP2 energy: -123.7222174015
Total CC2 energy: -123.7240036901
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3031566 | 8.24931 | 66535.191 | 97.48 |
| ^1A1 | 2 | 0.3921558 | 10.67110 | 86068.254 | 98.13 |
| ^1A1 | 3 | 0.6377684 | 17.35456 | 139973.973 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2766049 | 7.52680 | 60707.762 | 99.49 |
| ^3A1 | 2 | 0.3346985 | 9.10761 | 73457.830 | 99.70 |
| ^3A1 | 3 | 0.5658781 | 15.39833 | 124195.884 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2852704 | 7.76260 | 62609.615 | 96.93 |
| ^1B1 | 2 | 0.4717866 | 12.83797 | 103545.179 | 97.65 |
| ^1B1 | 3 | 0.7440888 | 20.24769 | 163308.624 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2110447 | 5.74282 | 46318.950 | 99.68 |
| ^3B1 | 2 | 0.4046890 | 11.01215 | 88818.963 | 99.57 |
| ^3B1 | 3 | 0.7308794 | 19.88824 | 160409.482 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2852704 | 7.76260 | 62609.615 | 96.93 |
| ^1B2 | 2 | 0.4717866 | 12.83797 | 103545.179 | 97.65 |
| ^1B2 | 3 | 0.7440888 | 20.24769 | 163308.624 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2110447 | 5.74282 | 46318.950 | 99.68 |
| ^3B2 | 2 | 0.4046890 | 11.01215 | 88818.963 | 99.57 |
| ^3B2 | 3 | 0.7308794 | 19.88824 | 160409.482 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5981258 | 16.27583 | 131273.444 | 95.57 |
| ^1A2 | 2 | 0.7895752 | 21.48543 | 173291.722 | 95.34 |
| ^1A2 | 3 | 0.7895876 | 21.48577 | 173294.452 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5720521 | 15.56633 | 125550.920 | 99.65 |
| ^3A2 | 2 | 0.7752565 | 21.09580 | 170149.129 | 98.75 |
| ^3A2 | 3 | 0.7881488 | 21.44662 | 172978.657 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4208470495
2 ^1A1 -123.3318478666
3 ^1A1 -123.0862353359
1 ^3A1 -123.4473987733
2 ^3A1 -123.3893051862
3 ^3A1 -123.1581255989
1 ^1B1 -123.4387332900
2 ^1B1 -123.2522171350
3 ^1B1 -122.9799148423
1 ^3B1 -123.5129590217
2 ^3B1 -123.3193147163
3 ^3B1 -122.9931243040
1 ^1B2 -123.4387332900
2 ^1B2 -123.2522171350
3 ^1B2 -122.9799148423
1 ^3B2 -123.5129590217
2 ^3B2 -123.3193147163
3 ^3B2 -122.9931243040
1 ^1A2 -123.1258778657
2 ^1A2 -122.9344284993
3 ^1A2 -122.9344160642
1 ^3A2 -123.1519516007
2 ^3A2 -122.9487472063
3 ^3A2 -122.9358549286
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7240036901
Total CCSD energy: -123.7342115977
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3022739 | 8.22529 | 66341.462 | 95.86 |
| ^1A1 | 2 | 0.3877429 | 10.55102 | 85099.739 | 96.11 |
| ^1A1 | 3 | 0.6246073 | 16.99643 | 137085.451 | 72.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2778748 | 7.56136 | 60986.459 | 99.18 |
| ^3A1 | 2 | 0.3370023 | 9.17030 | 73963.448 | 99.43 |
| ^3A1 | 3 | 0.5663595 | 15.41142 | 124301.533 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2822590 | 7.68066 | 61948.694 | 94.59 |
| ^1B1 | 2 | 0.4689268 | 12.76015 | 102917.535 | 94.81 |
| ^1B1 | 3 | 0.6888669 | 18.74502 | 151188.808 | 31.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2132273 | 5.80221 | 46797.974 | 99.44 |
| ^3B1 | 2 | 0.4045210 | 11.00758 | 88782.096 | 99.14 |
| ^3B1 | 3 | 0.6882053 | 18.72702 | 151043.604 | 20.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2822590 | 7.68066 | 61948.694 | 94.59 |
| ^1B2 | 2 | 0.4689268 | 12.76015 | 102917.535 | 94.81 |
| ^1B2 | 3 | 0.6888669 | 18.74502 | 151188.808 | 31.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2132273 | 5.80221 | 46797.974 | 99.44 |
| ^3B2 | 2 | 0.4045210 | 11.00758 | 88782.096 | 99.14 |
| ^3B2 | 3 | 0.6882053 | 18.72702 | 151043.604 | 20.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5536341 | 15.06515 | 121508.636 | 59.14 |
| ^1A2 | 2 | 0.6743148 | 18.34904 | 147995.000 | 39.87 |
| ^1A2 | 3 | 0.7491221 | 20.38465 | 164413.296 | 12.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5710566 | 15.53924 | 125332.433 | 99.14 |
| ^3A2 | 2 | 0.6037979 | 16.43018 | 132518.313 | 9.88 |
| ^3A2 | 3 | 0.7518526 | 20.45895 | 165012.579 | 65.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4319376524
2 ^1A1 -123.3464686553
3 ^1A1 -123.1096043187
1 ^3A1 -123.4563368402
2 ^3A1 -123.3972093299
3 ^3A1 -123.1678521372
1 ^1B1 -123.4519525774
2 ^1B1 -123.2652848009
3 ^1B1 -123.0453446964
1 ^3B1 -123.5209843375
2 ^3B1 -123.3296906021
3 ^3B1 -123.0460062916
1 ^1B2 -123.4519525774
2 ^1B2 -123.2652848009
3 ^1B2 -123.0453446964
1 ^3B2 -123.5209843375
2 ^3B2 -123.3296906021
3 ^3B2 -123.0460062916
1 ^1A2 -123.1805775098
2 ^1A2 -123.0598967563
3 ^1A2 -122.9850894951
1 ^3A2 -123.1631550088
2 ^3A2 -123.1304137328
3 ^3A2 -122.9823589585
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7342115977
Total CC3 energy: -123.7422554576
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3007426 | 8.18362 | 66005.373 | 95.24 |
| ^1A1 | 2 | 0.3865786 | 10.51934 | 84844.194 | 95.77 |
| ^1A1 | 3 | 0.6013535 | 16.36366 | 131981.829 | 31.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2767758 | 7.53145 | 60745.274 | 99.06 |
| ^3A1 | 2 | 0.3373756 | 9.18046 | 74045.388 | 99.36 |
| ^3A1 | 3 | 0.5656625 | 15.39246 | 124148.562 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2812077 | 7.65205 | 61717.946 | 94.00 |
| ^1B1 | 2 | 0.4675654 | 12.72310 | 102618.738 | 93.91 |
| ^1B1 | 3 | 0.6516363 | 17.73193 | 143017.639 | 13.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2134057 | 5.80706 | 46837.130 | 99.38 |
| ^3B1 | 2 | 0.4041768 | 10.99821 | 88706.555 | 99.03 |
| ^3B1 | 3 | 0.6455239 | 17.56560 | 141676.120 | 10.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2812077 | 7.65205 | 61717.946 | 94.00 |
| ^1B2 | 2 | 0.4675654 | 12.72310 | 102618.738 | 93.91 |
| ^1B2 | 3 | 0.6516363 | 17.73193 | 143017.639 | 13.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2134057 | 5.80706 | 46837.130 | 99.38 |
| ^3B2 | 2 | 0.4041768 | 10.99821 | 88706.555 | 99.03 |
| ^3B2 | 3 | 0.6455239 | 17.56560 | 141676.120 | 10.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5355003 | 14.57170 | 117528.722 | 43.89 |
| ^1A2 | 2 | 0.6531418 | 17.77289 | 143348.059 | 51.31 |
| ^1A2 | 3 | 0.7170232 | 19.51119 | 157368.395 | 4.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5657057 | 15.39364 | 124158.049 | 6.71 |
| ^3A2 | 2 | 0.5705306 | 15.52493 | 125216.998 | 99.00 |
| ^3A2 | 3 | 0.7236747 | 19.69219 | 158828.228 | 29.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4415128475
2 ^1A1 -123.3556768610
3 ^1A1 -123.1409019907
1 ^3A1 -123.4654796199
2 ^3A1 -123.4048798436
3 ^3A1 -123.1765929847
1 ^1B1 -123.4610478023
2 ^1B1 -123.2746900776
3 ^1B1 -123.0906191406
1 ^3B1 -123.5288497873
2 ^3B1 -123.3380786492
3 ^3B1 -123.0967315515
1 ^1B2 -123.4610478023
2 ^1B2 -123.2746900776
3 ^1B2 -123.0906191406
1 ^3B2 -123.5288497873
2 ^3B2 -123.3380786492
3 ^3B2 -123.0967315515
1 ^1A2 -123.2067551956
2 ^1A2 -123.0891136347
3 ^1A2 -123.0252322862
1 ^3A2 -123.1765497587
2 ^3A2 -123.1717248300
3 ^3A2 -123.0185807980
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11491.004 1218.419
Date and time (Linux) : Wed Oct 9 16:34:11 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 11 minutes 32 seconds
Total wall time used in DALTON: 20 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 16:34:11 2019
Host name : nazare062.cluster
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