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BSE-PES/Data/diatomics/BF/TZ/bf_bf-15.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 15:41:01 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 0.60 seconds
Total CPU time used in HERMIT: 0.63 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 15:41:01 2019
Host name : nazare078.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
-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 0.21 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 : 0.377 0.075
.-----------------------------------.
| --- 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 15:41:01 2019
Host name : nazare078.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 15:41:01 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -123.7610256955399848
Iter. 1: Coupled cluster CC2 energy : -123.7609844823193157
Iter. 2: Coupled cluster CC2 energy : -123.7627808594215395
Iter. 3: Coupled cluster CC2 energy : -123.7630022562520224
Iter. 4: Coupled cluster CC2 energy : -123.7629411802384283
Iter. 5: Coupled cluster CC2 energy : -123.7629385273887834
Iter. 6: Coupled cluster CC2 energy : -123.7629412848762627
Iter. 7: Coupled cluster CC2 energy : -123.7629410665443999
Iter. 8: Coupled cluster CC2 energy : -123.7629410125889962
Iter. 9: Coupled cluster CC2 energy : -123.7629410246590851
Iter. 10: Coupled cluster CC2 energy : -123.7629410287222811
CC2 energy converged to within 0.10D-07 is -123.762941028722
Final 2-norm of the CC vector function: 1.65965740D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total MP2 energy: -123.7610256955
Total CC2 energy: -123.7629410287
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3032589637 8.2520961772
2 0.3922528072 10.6737418448
3 0.6378166096 17.3558728181
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.459682064992975
@@ 1 2 -123.370688221497417
@@ 1 3 -123.125124419167278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4720 %
Double Excitation Contribution : 2.5280 %
||T1||/||T2|| : 6.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.978534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075883 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067918 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046858 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.035424 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.037790 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.037790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1223 %
Double Excitation Contribution : 1.8777 %
||T1||/||T2|| : 7.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.035902 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6757 %
Double Excitation Contribution : 2.3243 %
||T1||/||T2|| : 6.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.978259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.037936 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.043194 |
| 1 1 1 1 | 5 3 5 5 | 113 111 | 6439 | -0.036753 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.036291 |
| 2 2 1 1 | 3 1 5 5 | 63 61 | 15709 | 0.030778 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.036291 |
| 3 3 1 1 | 3 1 5 5 | 63 61 | 21595 | 0.030778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030491
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768365657 7.5331061521
2 0.3349509450 9.1144788550
3 0.5661270837 15.4051015863
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.486104463042466
@@ 1 2 -123.427990083753357
@@ 1 3 -123.196813945019485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4881 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4167 %
||T1||/||T2|| : 13.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031089 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.028351 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.017379 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.017379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6977 %
Double Excitation Contribution (+/-): 0.0413 % / 0.2610 %
||T1||/||T2|| : 18.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026425 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.013590 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014062 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.017319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.010996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5638 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3637 %
||T1||/||T2|| : 15.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.974010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015360 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.031142 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013209
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
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 0.2852528299 7.7621243517
2 0.4707179961 12.8088882476
3 0.7440359682 20.2462485966
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.477688198809446
@@ 2 2 -123.292223032578207
@@ 2 3 -123.018905060527288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9294 %
Double Excitation Contribution : 3.0706 %
||T1||/||T2|| : 5.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.978322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076886 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.084809 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063907 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.036938 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.036938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6472 %
Double Excitation Contribution : 2.3528 %
||T1||/||T2|| : 6.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.974179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055031 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067636 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.031878 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.031610 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.961150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089407 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.087822 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.061482 |
| 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.046076 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.058747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
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 0.2110751846 5.7436479441
2 0.4044371287 11.0052940991
3 0.7308286128 19.8868581739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.551865844169441
@@ 2 2 -123.358503899975943
@@ 2 3 -123.032112415947239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6823 %
Double Excitation Contribution (+/-): 0.0526 % / 0.2651 %
||T1||/||T2|| : 17.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.898526 |
| 2 1 | 2 5 | 62 | | -0.430806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017018 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022782 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5660 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3650 %
||T1||/||T2|| : 15.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.423577 |
| 2 1 | 2 5 | 62 | | 0.895232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017656 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014538 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022394 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021515 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5343 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3823 %
||T1||/||T2|| : 14.6195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.987565 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019865 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.024198 |
| 1 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.018154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013648
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
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 0.2852528299 7.7621243517
2 0.4707179961 12.8088882476
3 0.7440359682 20.2462485966
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.477688198809446
@@ 3 2 -123.292223032578207
@@ 3 3 -123.018905060527302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9294 %
Double Excitation Contribution : 3.0706 %
||T1||/||T2|| : 5.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.978322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076886 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.084809 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063907 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.036938 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.036938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6472 %
Double Excitation Contribution : 2.3528 %
||T1||/||T2|| : 6.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.974179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055031 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067636 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.031878 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.031610 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.961150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089407 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.087822 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.061482 |
| 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.046076 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.058747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
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 0.2110751846 5.7436479441
2 0.4044371287 11.0052940991
3 0.7308286128 19.8868581739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.551865844169441
@@ 3 2 -123.358503899975943
@@ 3 3 -123.032112415947267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6823 %
Double Excitation Contribution (+/-): 0.0526 % / 0.2651 %
||T1||/||T2|| : 17.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.898526 |
| 3 1 | 2 5 | 62 | | -0.430806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017018 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022782 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5660 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3650 %
||T1||/||T2|| : 15.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.423577 |
| 3 1 | 2 5 | 62 | | 0.895232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017656 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014538 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022394 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021515 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5343 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3823 %
||T1||/||T2|| : 14.6195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.987565 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019865 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.024198 |
| 4 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.018154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5982157603 16.2782788949
2 0.7895122720 21.4837217712
3 0.7895317453 21.4842516661
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.164725268388835
@@ 4 2 -122.973428756748561
@@ 4 3 -122.973409283468001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5599 %
Double Excitation Contribution : 4.4401 %
||T1||/||T2|| : 4.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.976856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.122790 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059439 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059443 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.055620 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.058478 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.071690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1207 %
Double Excitation Contribution : 3.8793 %
||T1||/||T2|| : 4.9777
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 | 46 | | 0.635104 |
| 2 3 | 2 1 | 47 | | -0.245640 |
| 3 2 | 1 1 | 31 | | -0.643219 |
| 3 2 | 2 1 | 32 | | 0.248612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.008029 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.021092 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.007924 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.020678 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.019652 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | 0.015580 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | -0.012346 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | 0.007889 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.012341 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | 0.007881 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.019450 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.015403 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.019608 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.015564 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.012194 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.019406 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.015387 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | -0.012190 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.011908 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008189 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | 16671 | -0.009792 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.012388 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.031409 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.013260 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.011958 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.024420 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | -0.010299 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037200 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.024337 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.028213 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.021296 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | 0.016976 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | 0.010757 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.012869 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.009957 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | 0.011040 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.020826 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.014252 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | 0.014785 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | -0.020528 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | 19177 | -0.011354 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.010174 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.012230 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.036713 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.024026 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.027857 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.021029 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | -0.016772 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | -0.010623 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.036685 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.025545 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.030115 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.023881 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.019360 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | -0.011874 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.012711 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.009830 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | -0.010906 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.008857 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.013777 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.007907 |
| 4 1 1 1 | 5 22 1 5 | 5 130 | 19409 | 0.008394 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.011857 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | 0.009906 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012559 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.009011 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.013961 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | 0.008007 |
| 3 1 2 1 | 5 7 1 4 | 35 88 | 16919 | -0.008498 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008085 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | 19146 | 0.009668 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.031008 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.013094 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011808 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.024110 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | 0.010170 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.021095 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.014434 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | -0.014975 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | 0.020791 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | 16702 | 0.011499 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.010304 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.037228 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.025895 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.030508 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.024188 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.019610 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | 0.012027 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.010541 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.013966 |
| 2 1 3 1 | 5 7 1 4 | 50 88 | 16934 | -0.007939 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | -0.009781 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012400 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.010405 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.013772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.007878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3364 %
Double Excitation Contribution : 4.6636 %
||T1||/||T2|| : 4.5213
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 | 46 | | 0.640265 |
| 2 3 | 2 1 | 47 | | -0.235205 |
| 3 2 | 1 1 | 31 | | 0.642611 |
| 3 2 | 2 1 | 32 | | -0.236104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.072355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043191
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5721572801 15.5691915767
2 0.7751421914 21.0926919872
3 0.7880556668 21.4440855276
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.190783748646993
@@ 4 2 -122.987798837334935
@@ 4 3 -122.974885361940252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6523 %
Double Excitation Contribution (+/-): 0.0563 % / 0.2914 %
||T1||/||T2|| : 16.9298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993522 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.020457 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021464 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.019337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.3559 % / 0.8950 %
||T1||/||T2|| : 8.8851
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 | 46 | | 0.631218 |
| 2 3 | 2 1 | 47 | | -0.274779 |
| 3 2 | 1 1 | 31 | | 0.631243 |
| 3 2 | 2 1 | 32 | | -0.274791 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.010444 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.010430 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004562 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.005982 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006201 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006595 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005650 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005989 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010486 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008534 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010485 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008535 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005989 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004561 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005983 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006202 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006594 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005650 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (+) 16671 | 0.005019 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.004736 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.005376 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005997 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.005580 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011778 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.014701 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.009436 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.006324 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005832 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.008337 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.011695 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.004985 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015213 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005965 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010871 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012796 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013308 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009675 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010181 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.008619 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.008109 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.005599 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.005195 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006596 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.006555 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.004900 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.008120 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.005664 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.004678 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009297 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.010114 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.006242 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.006953 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.007027 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.007208 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.008707 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.009997 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.004864 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.005534 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.005053 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.004998 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.005375 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005997 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015213 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010870 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013307 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010181 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.008109 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.005194 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.017382 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012316 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.014752 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.011748 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.009876 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.005977 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006597 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.006556 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004901 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.008119 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.005664 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.004678 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.004639 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006382 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.004531 |
| 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | -0.004609 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009676 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | -0.004808 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | (-) 16675 | 0.004794 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.005700 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.006097 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004640 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006383 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004531 |
| 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | -0.004609 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (+) 19146 | 0.005019 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.004736 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.005579 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011778 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.014703 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.009437 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.006324 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005833 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.008336 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.011694 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.004985 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.012795 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009297 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.010115 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.006242 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.006954 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.007027 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.007208 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.008707 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.009997 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.004864 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.005534 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.005052 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.004998 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.017383 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012318 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014753 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.011748 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.009876 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.005978 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006732 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | -0.004808 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | (-) 19150 | 0.004794 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.005700 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.006097 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005964 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006731 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.008619 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.005599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.004474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4358 %
Double Excitation Contribution (+/-): 0.3938 % / 1.1704 %
||T1||/||T2|| : 7.9328
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 | 46 | | 0.646516 |
| 2 3 | 2 1 | 47 | | -0.250601 |
| 3 2 | 1 1 | 31 | | -0.646539 |
| 3 2 | 2 1 | 32 | | 0.250616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.038184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025014
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -123.7629410287222811
Iter. 1: Coupled cluster CCSD energy : -123.7688032673387539
Iter. 2: Coupled cluster CCSD energy : -123.7741606048709571
Iter. 3: Coupled cluster CCSD energy : -123.7738062953998792
Iter. 4: Coupled cluster CCSD energy : -123.7736931080124521
Iter. 5: Coupled cluster CCSD energy : -123.7737073442442295
Iter. 6: Coupled cluster CCSD energy : -123.7737048807824181
Iter. 7: Coupled cluster CCSD energy : -123.7737052586032291
Iter. 8: Coupled cluster CCSD energy : -123.7737053887846486
Iter. 9: Coupled cluster CCSD energy : -123.7737053940110883
CCSD energy converged to within 0.10D-07 is -123.773705394011
Final 2-norm of the CC vector function: 2.02165014D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7629410287
Total CCSD energy: -123.7737053940
+--------------------------------------------+
! 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: 27462
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 0.3024088234 8.2289626822
2 0.3879354277 10.5562599712
3 0.6253337560 17.0161970929
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.471296570603613
@@ 1 2 -123.385769966333626
@@ 1 3 -123.148371638051955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9104 %
Double Excitation Contribution : 4.0896 %
||T1||/||T2|| : 4.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.970942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.086437 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.091967 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.079713 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042660 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.045674 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.045674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1652 %
Double Excitation Contribution : 3.8348 %
||T1||/||T2|| : 5.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.971755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.058236 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.124101 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043423 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.044085 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.044085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9733 %
Double Excitation Contribution : 26.0267 %
||T1||/||T2|| : 1.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.850084 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.232896 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.246574 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.232896 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.246574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.172015
Printed all double excitations greater than 0.102033
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2780310946 7.5656109385
2 0.3371418309 9.1740958944
3 0.5665523172 15.4166727797
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.495674299371785
@@ 1 2 -123.436563563090544
@@ 1 3 -123.207153076763717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1848 %
Double Excitation Contribution (+/-): 0.1015 % / 0.7137 %
||T1||/||T2|| : 11.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042102 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037578 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.021937 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.021937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4362 %
Double Excitation Contribution (+/-): 0.0415 % / 0.5223 %
||T1||/||T2|| : 13.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038016 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023193 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018467 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.016649 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.016649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.0762 % / 0.7463 %
||T1||/||T2|| : 10.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.973918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019638 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.046930 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2823119388 7.6820986343
2 0.4679744128 12.7342315480
3 0.6904567637 18.7882842786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.491393455188970
@@ 2 2 -123.305730981177916
@@ 2 3 -123.083248630267249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6509 %
Double Excitation Contribution : 5.3491 %
||T1||/||T2|| : 4.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.966650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098199 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118348 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194577
Printed all double excitations greater than 0.046256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8876 %
Double Excitation Contribution : 5.1124 %
||T1||/||T2|| : 4.3082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070106 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117846 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.057281 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.050645 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.051527 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.051527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194821
Printed all double excitations greater than 0.045221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6690 %
Double Excitation Contribution : 67.3310 %
||T1||/||T2|| : 0.6966
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 | 76 | | -0.129479 |
| 2 1 | 3 5 | 63 | | 0.546115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.536936 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.251298 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.168073 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.468442 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.194223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.114314
Printed all double excitations greater than 0.164111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2131282951 5.7995159235
2 0.4042214973 10.9994264690
3 0.6903385797 18.7850683275
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.560577098927382
@@ 2 2 -123.369483896708445
@@ 2 3 -123.083366814301016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.0543 % / 0.5010 %
||T1||/||T2|| : 13.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.899517 |
| 2 1 | 2 5 | 62 | | -0.425945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025835 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033722 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.0750 % / 0.7762 %
||T1||/||T2|| : 10.7924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.415317 |
| 2 1 | 2 5 | 62 | | 0.896904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024919 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021410 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.039504 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035590 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3874 %
Double Excitation Contribution (+/-): 0.2894 % / 78.3232 %
||T1||/||T2|| : 0.5216
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 | 76 | | 0.320770 |
| 2 1 | 1 4 | 46 | | 0.116511 |
| 2 1 | 1 5 | 61 | | 0.097475 |
| 2 1 | 3 5 | 63 | | -0.270961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.660366 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.185131 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.196112 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.488189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.092493
Printed all double excitations greater than 0.177327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2823119388 7.6820986343
2 0.4679744128 12.7342315480
3 0.6904567637 18.7882842786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.491393455188970
@@ 3 2 -123.305730981177902
@@ 3 3 -123.083248630267221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6509 %
Double Excitation Contribution : 5.3491 %
||T1||/||T2|| : 4.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.966650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098199 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118348 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194577
Printed all double excitations greater than 0.046256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8876 %
Double Excitation Contribution : 5.1124 %
||T1||/||T2|| : 4.3082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070106 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117846 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.057281 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.050645 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.051527 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.051527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194821
Printed all double excitations greater than 0.045221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6690 %
Double Excitation Contribution : 67.3310 %
||T1||/||T2|| : 0.6966
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 | 82 | | -0.129479 |
| 3 1 | 3 5 | 63 | | 0.546115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.536936 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.251298 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.168073 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.468442 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.194223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.114314
Printed all double excitations greater than 0.164111
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2131282951 5.7995159235
2 0.4042214973 10.9994264690
3 0.6903385797 18.7850683275
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.560577098927382
@@ 3 2 -123.369483896708431
@@ 3 3 -123.083366814301016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.0543 % / 0.5010 %
||T1||/||T2|| : 13.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.899517 |
| 3 1 | 2 5 | 62 | | -0.425945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025835 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033722 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.0750 % / 0.7762 %
||T1||/||T2|| : 10.7924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.415317 |
| 3 1 | 2 5 | 62 | | 0.896904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024919 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021410 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.039504 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035590 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3874 %
Double Excitation Contribution (+/-): 0.2894 % / 78.3232 %
||T1||/||T2|| : 0.5216
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 | 82 | | 0.320770 |
| 3 1 | 1 4 | 46 | | 0.116511 |
| 3 1 | 1 5 | 61 | | 0.097475 |
| 3 1 | 3 5 | 63 | | -0.270961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.660366 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.185131 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.196112 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.488189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.092493
Printed all double excitations greater than 0.177327
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.5546655583 15.0932176137
2 0.6756607842 18.3856651934
3 0.7511172379 20.4389397484
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.219039835755282
@@ 4 2 -123.098044609849083
@@ 4 3 -123.022588156067044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9168 %
Double Excitation Contribution : 40.0832 %
||T1||/||T2|| : 1.2226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.769590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.425516 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.296178 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.296178 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.161303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.154812
Printed all double excitations greater than 0.126623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3025 %
Double Excitation Contribution : 60.6975 %
||T1||/||T2|| : 0.8047
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 | 46 | | 0.136966 |
| 3 2 | 1 1 | 31 | | 0.136966 |
| 4 1 | 1 5 | 25 | | 0.591719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.597804 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.314890 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.314890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.125383
Printed all double excitations greater than 0.155817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7905 %
Double Excitation Contribution : 86.2095 %
||T1||/||T2|| : 0.4000
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 | 46 | | -0.257605 |
| 3 2 | 1 1 | 31 | | 0.257605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.641832 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.641832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.074271
Printed all double excitations greater than 0.185698
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.5711295373 15.5412252721
2 0.6059500202 16.4887388126
3 0.7534583730 20.5026452749
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.202575856749746
@@ 4 2 -123.167755373777993
@@ 4 3 -123.020247020973713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.0670 % / 0.7784 %
||T1||/||T2|| : 10.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.991577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.021666 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.021666 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.035567 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038105 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.034503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0217 %
Double Excitation Contribution (+/-): 0.3015 % / 89.6768 %
||T1||/||T2|| : 0.3337
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 | 46 | | -0.203621 |
| 2 3 | 2 1 | 47 | | 0.089484 |
| 3 2 | 1 1 | 31 | | 0.203621 |
| 3 2 | 2 1 | 32 | | -0.089484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.693193 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.432536 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.432536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.063314
Printed all double excitations greater than 0.189714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6481 %
Double Excitation Contribution (+/-): 0.3434 % / 32.0085 %
||T1||/||T2|| : 1.4460
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 | 46 | | 0.546491 |
| 2 3 | 2 1 | 47 | | -0.168206 |
| 3 2 | 1 1 | 31 | | 0.546490 |
| 3 2 | 2 1 | 32 | | -0.168204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.386686 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.386688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.164497
Printed all double excitations greater than 0.113757
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -123.7737053940110883
Iter. 1: Coupled cluster CC3 energy : -123.7817659516811091
Iter. 2: Coupled cluster CC3 energy : -123.7818384512722929
Iter. 3: Coupled cluster CC3 energy : -123.7820821802474001
Iter. 4: Coupled cluster CC3 energy : -123.7821137171700911
Iter. 5: Coupled cluster CC3 energy : -123.7821057411972987
Iter. 6: Coupled cluster CC3 energy : -123.7821062488721253
Iter. 7: Coupled cluster CC3 energy : -123.7821063320730275
Iter. 8: Coupled cluster CC3 energy : -123.7821062730958204
Iter. 9: Coupled cluster CC3 energy : -123.7821062776820895
CC3 energy converged to within 0.10D-07 is -123.782106277682
Final 2-norm of the CC vector function: 3.28309932D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7737053940
Total CC3 energy: -123.7821062777
+--------------------------------------------+
! 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: 27462
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= 0.625334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3003287592 8.1723612569
2 0.3864460948 10.5157331633
3 0.6005989563 16.3431289552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.481777518446521
@@ 1 2 -123.395660182835499
@@ 1 3 -123.181507321410407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1868 %
Double Excitation Contribution : 4.8132 %
||T1||/||T2|| : 4.4470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.097917 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097306 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.084149 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046947 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052110 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043878
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 : 95.7620 %
Double Excitation Contribution : 4.2380 %
||T1||/||T2|| : 4.7535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061336 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128618 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044756 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047744 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8996 %
Double Excitation Contribution : 69.1004 %
||T1||/||T2|| : 0.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.536766 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.385209 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.419580 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.385209 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.419580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.111175
Printed all double excitations greater than 0.166253
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= 0.600599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300361 8.173240
2 0.386462 10.516177
3 0.600832 16.349478
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= 0.600832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300361 8.173235
2 0.386462 10.516175
3 0.600830 16.349429
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 -123.181275788846065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1930 %
Double Excitation Contribution : 4.8070 %
||T1||/||T2|| : 4.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.097798 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097254 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.084131 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046915 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052063 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7646 %
Double Excitation Contribution : 4.2354 %
||T1||/||T2|| : 4.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061314 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128580 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044752 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047735 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1093 %
Double Excitation Contribution : 68.8907 %
||T1||/||T2|| : 0.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.538702 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.384509 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.419038 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.384509 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.419038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.111551
Printed all double excitations greater than 0.166001
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= 0.386462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300611 8.180050
2 0.386602 10.519971
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= 0.386602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300611 8.180047
2 0.386602 10.519969
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 -123.395504515882976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2476 %
Double Excitation Contribution : 4.7524 %
||T1||/||T2|| : 4.4768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.096825 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096816 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.083819 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046622 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051642 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7896 %
Double Excitation Contribution : 4.2104 %
||T1||/||T2|| : 4.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061070 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128259 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044702 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047595 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041039
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300704 8.182572
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.481402281377854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2666 %
Double Excitation Contribution : 4.7334 %
||T1||/||T2|| : 4.4862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.096484 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096661 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.083723 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046518 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051495 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195209
Printed all double excitations greater than 0.043513
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.566552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2765510961 7.5253381302
2 0.3374126567 9.1814654396
3 0.5657842081 15.3957714665
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.505555181561107
@@ 1 2 -123.444693620950972
@@ 1 3 -123.216322069584251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0533 %
Double Excitation Contribution (+/-): 0.1206 % / 0.8261 %
||T1||/||T2|| : 10.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045123 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039637 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024914 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3589 %
Double Excitation Contribution (+/-): 0.0493 % / 0.5917 %
||T1||/||T2|| : 12.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040913 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023918 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019516 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023237 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018425 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.0891 % / 0.8803 %
||T1||/||T2|| : 10.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.974056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022747 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.051288 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.037248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019691
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= 0.565784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276551 7.525348
2 0.337413 9.181465
3 0.565784 15.395777
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 -123.216321876300739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0533 %
Double Excitation Contribution (+/-): 0.1206 % / 0.8261 %
||T1||/||T2|| : 10.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045123 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039637 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024914 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3589 %
Double Excitation Contribution (+/-): 0.0493 % / 0.5917 %
||T1||/||T2|| : 12.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040913 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023918 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019516 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023237 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018425 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.0891 % / 0.8803 %
||T1||/||T2|| : 10.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.974056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022747 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.051288 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.037248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019691
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= 0.337413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276780 7.531554
2 0.337470 9.183023
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.444636394828251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0622 %
Double Excitation Contribution (+/-): 0.1195 % / 0.8183 %
||T1||/||T2|| : 10.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044871 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039484 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024722 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3640 %
Double Excitation Contribution (+/-): 0.0488 % / 0.5872 %
||T1||/||T2|| : 12.4992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040687 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023876 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019448 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023246 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018330 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015950
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276835 7.533070
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.505271028956315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0641 %
Double Excitation Contribution (+/-): 0.1192 % / 0.8167 %
||T1||/||T2|| : 10.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044819 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039455 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024685 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.690457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2807245676 7.6389040666
2 0.4662053925 12.6860940565
3 0.6506266445 17.7044516018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.501381710066937
@@ 2 2 -123.315900885166926
@@ 2 3 -123.131479633142249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9378 %
Double Excitation Contribution : 6.0622 %
||T1||/||T2|| : 3.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.963003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.110071 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124120 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193843
Printed all double excitations greater than 0.049243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8588 %
Double Excitation Contribution : 6.1412 %
||T1||/||T2|| : 3.9094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084932 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132303 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066325 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053189 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053756 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2345 %
Double Excitation Contribution : 86.7655 %
||T1||/||T2|| : 0.3906
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 | 76 | | -0.123365 |
| 2 1 | 1 5 | 61 | | 0.074497 |
| 2 1 | 3 5 | 63 | | 0.329771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.666286 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.562104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.072759
Printed all double excitations greater than 0.186296
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= 0.650627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280765 7.640008
2 0.466259 12.687557
3 0.651197 17.719963
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= 0.651197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280765 7.639994
2 0.466258 12.687538
3 0.651189 17.719746
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.130917581670133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9477 %
Double Excitation Contribution : 6.0523 %
||T1||/||T2|| : 3.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.963056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109878 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124044 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8712 %
Double Excitation Contribution : 6.1288 %
||T1||/||T2|| : 3.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084666 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132137 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066270 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053188 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053738 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3720 %
Double Excitation Contribution : 86.6280 %
||T1||/||T2|| : 0.3929
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 | 76 | | -0.123510 |
| 2 1 | 1 5 | 61 | | 0.074420 |
| 2 1 | 3 5 | 63 | | 0.331781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.665086 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.561884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.073136
Printed all double excitations greater than 0.186148
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= 0.466258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280939 7.644750
2 0.466482 12.693625
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= 0.466482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280939 7.644745
2 0.466482 12.693619
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 -123.315624350030120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9917 %
Double Excitation Contribution : 6.0083 %
||T1||/||T2|| : 3.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.963294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109062 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123695 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.193899
Printed all double excitations greater than 0.049024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9361 %
Double Excitation Contribution : 6.0639 %
||T1||/||T2|| : 3.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.083467 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.131248 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065823 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053072 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053656 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049250
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281099 7.649099
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281099 7.649096
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 -123.501007178911607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0292 %
Double Excitation Contribution : 5.9708 %
||T1||/||T2|| : 3.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.963499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108363 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123413 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048870
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.690339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129793637 5.7954632942
2 0.4035972963 10.9824410968
3 0.6443268483 17.5330254266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.569126913988896
@@ 2 2 -123.378508981341156
@@ 2 3 -123.137779429357082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3681 %
Double Excitation Contribution (+/-): 0.0622 % / 0.5697 %
||T1||/||T2|| : 12.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.900244 |
| 2 1 | 2 5 | 62 | | -0.423455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028949 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035276 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0197 %
Double Excitation Contribution (+/-): 0.0884 % / 0.8919 %
||T1||/||T2|| : 10.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.413675 |
| 2 1 | 2 5 | 62 | | 0.896938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026389 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022004 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044198 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037154 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8529 %
Double Excitation Contribution (+/-): 0.3253 % / 89.8218 %
||T1||/||T2|| : 0.3306
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 | 76 | | 0.253187 |
| 2 1 | 1 5 | 61 | | 0.087979 |
| 2 1 | 2 5 | 62 | | -0.078776 |
| 2 1 | 3 5 | 63 | | -0.114447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.743674 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192395 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.518698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.062779
Printed all double excitations greater than 0.189892
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= 0.644327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213001 5.796044
2 0.403631 10.983354
3 0.645055 17.552851
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= 0.645055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213000 5.796036
2 0.403631 10.983348
3 0.645045 17.552567
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 -123.137061305955953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0622 % / 0.5692 %
||T1||/||T2|| : 12.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.900239 |
| 2 1 | 2 5 | 62 | | -0.423471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028892 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035268 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0213 %
Double Excitation Contribution (+/-): 0.0882 % / 0.8905 %
||T1||/||T2|| : 10.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.413653 |
| 2 1 | 2 5 | 62 | | 0.896960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026358 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022001 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044145 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037144 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9455 %
Double Excitation Contribution (+/-): 0.3248 % / 89.7297 %
||T1||/||T2|| : 0.3323
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 | 76 | | 0.254087 |
| 2 1 | 1 5 | 61 | | 0.088181 |
| 2 1 | 2 5 | 62 | | -0.078891 |
| 2 1 | 3 5 | 63 | | -0.115705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.742576 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192638 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.519022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.063073
Printed all double excitations greater than 0.189794
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= 0.403631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213162 5.800420
2 0.403799 10.987920
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= 0.403799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213161 5.800418
2 0.403799 10.987919
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 -123.378307671830470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0616 % / 0.5641 %
||T1||/||T2|| : 12.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.900254 |
| 2 1 | 2 5 | 62 | | -0.423520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028656 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035122 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0303 %
Double Excitation Contribution (+/-): 0.0873 % / 0.8824 %
||T1||/||T2|| : 10.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.413574 |
| 2 1 | 2 5 | 62 | | 0.897052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026199 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021915 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043876 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037047 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019695
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213270 5.803377
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213270 5.803376
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 -123.568836135347297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5608 %
||T1||/||T2|| : 12.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.900279 |
| 2 1 | 2 5 | 62 | | -0.423520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028490 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035034 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015775
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.690457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2807245676 7.6389040666
2 0.4662053925 12.6860940565
3 0.6506266445 17.7044516018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.501381710066937
@@ 3 2 -123.315900885166926
@@ 3 3 -123.131479633142249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9378 %
Double Excitation Contribution : 6.0622 %
||T1||/||T2|| : 3.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.963003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.110071 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124120 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193843
Printed all double excitations greater than 0.049243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8588 %
Double Excitation Contribution : 6.1412 %
||T1||/||T2|| : 3.9094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084932 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132303 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066325 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053189 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053756 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2345 %
Double Excitation Contribution : 86.7655 %
||T1||/||T2|| : 0.3906
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 | 82 | | -0.123365 |
| 3 1 | 1 5 | 61 | | 0.074497 |
| 3 1 | 3 5 | 63 | | 0.329771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.666286 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.562104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.072759
Printed all double excitations greater than 0.186296
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= 0.650627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280765 7.640008
2 0.466259 12.687557
3 0.651197 17.719963
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= 0.651197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280765 7.639994
2 0.466258 12.687538
3 0.651189 17.719746
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.130917581670133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9477 %
Double Excitation Contribution : 6.0523 %
||T1||/||T2|| : 3.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.963056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109878 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124044 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8712 %
Double Excitation Contribution : 6.1288 %
||T1||/||T2|| : 3.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084666 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132137 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066270 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053188 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053738 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3720 %
Double Excitation Contribution : 86.6280 %
||T1||/||T2|| : 0.3929
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 | 82 | | -0.123510 |
| 3 1 | 1 5 | 61 | | 0.074420 |
| 3 1 | 3 5 | 63 | | 0.331781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.665086 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.561884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.073136
Printed all double excitations greater than 0.186148
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= 0.466258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280939 7.644750
2 0.466482 12.693625
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= 0.466482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280939 7.644745
2 0.466482 12.693619
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 -123.315624350030120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9917 %
Double Excitation Contribution : 6.0083 %
||T1||/||T2|| : 3.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.963294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109062 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123695 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.193899
Printed all double excitations greater than 0.049024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9361 %
Double Excitation Contribution : 6.0639 %
||T1||/||T2|| : 3.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.083467 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.131248 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065823 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053072 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053656 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049250
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281099 7.649099
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281099 7.649096
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 -123.501007178911593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0292 %
Double Excitation Contribution : 5.9708 %
||T1||/||T2|| : 3.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.963499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108363 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123413 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048870
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.690339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129793637 5.7954632942
2 0.4035972963 10.9824410968
3 0.6443268483 17.5330254266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.569126913988896
@@ 3 2 -123.378508981341142
@@ 3 3 -123.137779429357082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3681 %
Double Excitation Contribution (+/-): 0.0622 % / 0.5697 %
||T1||/||T2|| : 12.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.900244 |
| 3 1 | 2 5 | 62 | | -0.423455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028949 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035276 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0197 %
Double Excitation Contribution (+/-): 0.0884 % / 0.8919 %
||T1||/||T2|| : 10.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.413675 |
| 3 1 | 2 5 | 62 | | 0.896938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026389 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022004 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044198 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037154 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8529 %
Double Excitation Contribution (+/-): 0.3253 % / 89.8218 %
||T1||/||T2|| : 0.3306
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 | 82 | | 0.253187 |
| 3 1 | 1 5 | 61 | | 0.087979 |
| 3 1 | 2 5 | 62 | | -0.078776 |
| 3 1 | 3 5 | 63 | | -0.114447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.743674 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192395 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.518698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.062779
Printed all double excitations greater than 0.189892
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= 0.644327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213001 5.796044
2 0.403631 10.983354
3 0.645055 17.552851
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= 0.645055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213000 5.796036
2 0.403631 10.983348
3 0.645045 17.552567
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 -123.137061305955953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0622 % / 0.5692 %
||T1||/||T2|| : 12.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.900239 |
| 3 1 | 2 5 | 62 | | -0.423471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028892 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035268 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0213 %
Double Excitation Contribution (+/-): 0.0882 % / 0.8905 %
||T1||/||T2|| : 10.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.413653 |
| 3 1 | 2 5 | 62 | | 0.896960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026358 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022001 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044145 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037144 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9455 %
Double Excitation Contribution (+/-): 0.3248 % / 89.7297 %
||T1||/||T2|| : 0.3323
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 | 82 | | 0.254087 |
| 3 1 | 1 5 | 61 | | 0.088181 |
| 3 1 | 2 5 | 62 | | -0.078891 |
| 3 1 | 3 5 | 63 | | -0.115705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.742576 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192638 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.519022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.063073
Printed all double excitations greater than 0.189794
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= 0.403631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213162 5.800420
2 0.403799 10.987920
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= 0.403799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213161 5.800418
2 0.403799 10.987919
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 -123.378307671830470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3743 %
Double Excitation Contribution (+/-): 0.0616 % / 0.5641 %
||T1||/||T2|| : 12.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.900254 |
| 3 1 | 2 5 | 62 | | -0.423520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028656 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035122 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0303 %
Double Excitation Contribution (+/-): 0.0873 % / 0.8824 %
||T1||/||T2|| : 10.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.413574 |
| 3 1 | 2 5 | 62 | | 0.897052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026199 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021915 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043876 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037047 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019695
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213270 5.803377
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213270 5.803376
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 -123.568836135347297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0613 % / 0.5608 %
||T1||/||T2|| : 12.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.900279 |
| 3 1 | 2 5 | 62 | | -0.423520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028490 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035034 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015775
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.751117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5338086933 14.5256734480
2 0.6522050506 17.7474022153
3 0.7157541305 19.4766606436
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.248297584380751
@@ 4 2 -123.129901227090429
@@ 4 3 -123.066352147230901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5724 %
Double Excitation Contribution : 57.4276 %
||T1||/||T2|| : 0.8610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.646106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.530830 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.351118 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.351118 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.130495
Printed all double excitations greater than 0.151562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9429 %
Double Excitation Contribution : 48.0571 %
||T1||/||T2|| : 1.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.705009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.541519 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.250347 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.250347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.144143
Printed all double excitations greater than 0.138646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4954 %
Double Excitation Contribution : 95.5046 %
||T1||/||T2|| : 0.2170
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 | 46 | | -0.148860 |
| 3 2 | 1 1 | 31 | | 0.148860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.676326 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.676326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.042405
Printed all double excitations greater than 0.195453
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= 0.715754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534059 14.532484
2 0.652435 17.753658
3 0.716110 19.486358
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= 0.716110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534057 14.532417
2 0.652433 17.753597
3 0.716107 19.486262
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.065999293586344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7440 %
Double Excitation Contribution : 57.2560 %
||T1||/||T2|| : 0.8640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.647448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.529679 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.350743 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.350743 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.130758
Printed all double excitations greater than 0.151335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8206 %
Double Excitation Contribution : 48.1794 %
||T1||/||T2|| : 1.0371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.704056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.541923 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.251262 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.251262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.143973
Printed all double excitations greater than 0.138823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5314 %
Double Excitation Contribution : 95.4686 %
||T1||/||T2|| : 0.2179
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 | 46 | | -0.149454 |
| 3 2 | 1 1 | 31 | | 0.149454 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.676193 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.676193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.042574
Printed all double excitations greater than 0.195416
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= 0.652433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534490 14.544215
2 0.652832 17.764469
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= 0.652832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534487 14.544143
2 0.652830 17.764403
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 -123.129276457977682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0443 %
Double Excitation Contribution : 56.9557 %
||T1||/||T2|| : 0.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.649786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.527673 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.350077 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.350077 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.131216
Printed all double excitations greater than 0.150938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6112 %
Double Excitation Contribution : 48.3888 %
||T1||/||T2|| : 1.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.702403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.542644 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.252806 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.252806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.143682
Printed all double excitations greater than 0.139124
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535241 14.564635
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535236 14.564511
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.246870327345874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5758 %
Double Excitation Contribution : 56.4242 %
||T1||/||T2|| : 0.8788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.653881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.524171 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.348859 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.348859 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.132024
Printed all double excitations greater than 0.150232
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.753458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5627620252 15.3135336853
2 0.5704230259 15.5220001209
3 0.7225536996 19.6616863334
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.219344252527648
@@ 4 2 -123.211683251746948
@@ 4 3 -123.059552578036133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5083 %
Double Excitation Contribution (+/-): 0.3566 % / 93.1351 %
||T1||/||T2|| : 0.2638
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 | 46 | | -0.163766 |
| 2 3 | 2 1 | 47 | | 0.072348 |
| 3 2 | 1 1 | 31 | | 0.163766 |
| 3 2 | 2 1 | 32 | | -0.072348 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.713320 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.434263 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.434263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.051023
Printed all double excitations greater than 0.193382
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 : 99.0001 %
Double Excitation Contribution (+/-): 0.0782 % / 0.9217 %
||T1||/||T2|| : 9.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.990952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026494 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026494 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039206 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039814 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5773 %
Double Excitation Contribution (+/-): 0.3643 % / 71.0583 %
||T1||/||T2|| : 0.6325
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 | 46 | | 0.360650 |
| 3 2 | 1 1 | 31 | | 0.360650 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.581147 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.581147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.106916
Printed all double excitations greater than 0.169024
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= 0.722554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563147 15.323998
2 0.570433 15.522279
3 0.722849 19.669730
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= 0.722849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563143 15.323905
2 0.570433 15.522276
3 0.722847 19.669676
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 -123.059258945672781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5248 %
Double Excitation Contribution (+/-): 0.3558 % / 93.1194 %
||T1||/||T2|| : 0.2642
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 | 46 | | -0.163975 |
| 2 3 | 2 1 | 47 | | 0.072443 |
| 3 2 | 1 1 | 31 | | 0.163975 |
| 3 2 | 2 1 | 32 | | -0.072443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.712967 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.434451 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.434451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.051087
Printed all double excitations greater than 0.193365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.0782 % / 0.9211 %
||T1||/||T2|| : 9.9534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.990952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026451 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026451 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039201 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039809 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7767 %
Double Excitation Contribution (+/-): 0.3639 % / 70.8594 %
||T1||/||T2|| : 0.6356
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 | 46 | | 0.361959 |
| 3 2 | 1 1 | 31 | | 0.361959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.580315 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.580315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.107288
Printed all double excitations greater than 0.168788
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= 0.570433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564924 15.372369
2 0.570543 15.525256
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= 0.570543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564923 15.372338
2 0.570543 15.525256
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 -123.211563612671128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6133 %
Double Excitation Contribution (+/-): 0.3529 % / 93.0338 %
||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 | 46 | | -0.165042 |
| 2 3 | 2 1 | 47 | | 0.073059 |
| 3 2 | 1 1 | 31 | | 0.165042 |
| 3 2 | 2 1 | 32 | | -0.073059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.711346 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435201 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.051433
Printed all double excitations greater than 0.193274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.0776 % / 0.9152 %
||T1||/||T2|| : 9.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.990981 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026352 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026352 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039002 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039727 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564981 15.373925
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.217124906317082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6133 %
Double Excitation Contribution (+/-): 0.3529 % / 93.0338 %
||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 | 46 | | -0.165042 |
| 2 3 | 2 1 | 47 | | 0.073059 |
| 3 2 | 1 1 | 31 | | 0.165042 |
| 3 2 | 2 1 | 32 | | -0.073059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.711346 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435201 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.051433
Printed all double excitations greater than 0.193274
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.4191087145
Total MP2 energy: -123.7610256955
Total CC2 energy: -123.7629410287
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3032590 | 8.25210 | 66557.649 | 97.47 |
| ^1A1 | 2 | 0.3922528 | 10.67374 | 86089.539 | 98.12 |
| ^1A1 | 3 | 0.6378166 | 17.35587 | 139984.564 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2768366 | 7.53311 | 60758.603 | 99.49 |
| ^3A1 | 2 | 0.3349509 | 9.11448 | 73513.234 | 99.70 |
| ^3A1 | 3 | 0.5661271 | 15.40510 | 124250.532 | 99.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2852528 | 7.76212 | 62605.759 | 96.93 |
| ^1B1 | 2 | 0.4707180 | 12.80889 | 103310.658 | 97.65 |
| ^1B1 | 3 | 0.7440360 | 20.24625 | 163297.018 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2110752 | 5.74365 | 46325.648 | 99.68 |
| ^3B1 | 2 | 0.4044371 | 11.00529 | 88763.689 | 99.57 |
| ^3B1 | 3 | 0.7308286 | 19.88686 | 160398.339 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2852528 | 7.76212 | 62605.759 | 96.93 |
| ^1B2 | 2 | 0.4707180 | 12.80889 | 103310.658 | 97.65 |
| ^1B2 | 3 | 0.7440360 | 20.24625 | 163297.018 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2110752 | 5.74365 | 46325.648 | 99.68 |
| ^3B2 | 2 | 0.4044371 | 11.00529 | 88763.689 | 99.57 |
| ^3B2 | 3 | 0.7308286 | 19.88686 | 160398.339 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5982158 | 16.27828 | 131293.182 | 95.56 |
| ^1A2 | 2 | 0.7895123 | 21.48372 | 173277.913 | 96.12 |
| ^1A2 | 3 | 0.7895317 | 21.48425 | 173282.187 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5721573 | 15.56919 | 125574.007 | 99.65 |
| ^3A2 | 2 | 0.7751422 | 21.09269 | 170124.045 | 98.75 |
| ^3A2 | 3 | 0.7880557 | 21.44409 | 172958.225 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4596820650
2 ^1A1 -123.3706882215
3 ^1A1 -123.1251244192
1 ^3A1 -123.4861044630
2 ^3A1 -123.4279900838
3 ^3A1 -123.1968139450
1 ^1B1 -123.4776881988
2 ^1B1 -123.2922230326
3 ^1B1 -123.0189050605
1 ^3B1 -123.5518658442
2 ^3B1 -123.3585039000
3 ^3B1 -123.0321124159
1 ^1B2 -123.4776881988
2 ^1B2 -123.2922230326
3 ^1B2 -123.0189050605
1 ^3B2 -123.5518658442
2 ^3B2 -123.3585039000
3 ^3B2 -123.0321124159
1 ^1A2 -123.1647252684
2 ^1A2 -122.9734287567
3 ^1A2 -122.9734092835
1 ^3A2 -123.1907837486
2 ^3A2 -122.9877988373
3 ^3A2 -122.9748853619
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7629410287
Total CCSD energy: -123.7737053940
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3024088 | 8.22896 | 66371.064 | 95.91 |
| ^1A1 | 2 | 0.3879354 | 10.55626 | 85141.984 | 96.17 |
| ^1A1 | 3 | 0.6253338 | 17.01620 | 137244.894 | 73.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2780311 | 7.56561 | 61020.771 | 99.18 |
| ^3A1 | 2 | 0.3371418 | 9.17410 | 73994.078 | 99.44 |
| ^3A1 | 3 | 0.5665523 | 15.41667 | 124343.860 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2823119 | 7.68210 | 61960.308 | 94.65 |
| ^1B1 | 2 | 0.4679744 | 12.73423 | 102708.511 | 94.89 |
| ^1B1 | 3 | 0.6904568 | 18.78828 | 151537.742 | 32.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2131283 | 5.79952 | 46776.254 | 99.44 |
| ^3B1 | 2 | 0.4042215 | 10.99943 | 88716.363 | 99.15 |
| ^3B1 | 3 | 0.6903386 | 18.78507 | 151511.804 | 21.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2823119 | 7.68210 | 61960.308 | 94.65 |
| ^1B2 | 2 | 0.4679744 | 12.73423 | 102708.511 | 94.89 |
| ^1B2 | 3 | 0.6904568 | 18.78828 | 151537.742 | 32.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2131283 | 5.79952 | 46776.254 | 99.44 |
| ^3B2 | 2 | 0.4042215 | 10.99943 | 88716.363 | 99.15 |
| ^3B2 | 3 | 0.6903386 | 18.78507 | 151511.804 | 21.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5546656 | 15.09322 | 121735.018 | 59.92 |
| ^1A2 | 2 | 0.6756608 | 18.38567 | 148290.400 | 39.30 |
| ^1A2 | 3 | 0.7511172 | 20.43894 | 164851.177 | 13.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5711295 | 15.54123 | 125348.443 | 99.15 |
| ^3A2 | 2 | 0.6059500 | 16.48874 | 132990.656 | 10.02 |
| ^3A2 | 3 | 0.7534584 | 20.50265 | 165364.997 | 67.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4712965706
2 ^1A1 -123.3857699663
3 ^1A1 -123.1483716381
1 ^3A1 -123.4956742994
2 ^3A1 -123.4365635631
3 ^3A1 -123.2071530768
1 ^1B1 -123.4913934552
2 ^1B1 -123.3057309812
3 ^1B1 -123.0832486303
1 ^3B1 -123.5605770989
2 ^3B1 -123.3694838967
3 ^3B1 -123.0833668143
1 ^1B2 -123.4913934552
2 ^1B2 -123.3057309812
3 ^1B2 -123.0832486303
1 ^3B2 -123.5605770989
2 ^3B2 -123.3694838967
3 ^3B2 -123.0833668143
1 ^1A2 -123.2190398358
2 ^1A2 -123.0980446098
3 ^1A2 -123.0225881561
1 ^3A2 -123.2025758567
2 ^3A2 -123.1677553738
3 ^3A2 -123.0202470210
Total SCF energy: -123.4191087145
Total RSTAR energy: -123.7737053940
Total CC3 energy: -123.7821062777
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3007040 | 8.18257 | 65996.898 | 95.27 |
| ^1A1 | 2 | 0.3866018 | 10.51997 | 84849.278 | 95.79 |
| ^1A1 | 3 | 0.6008305 | 16.34943 | 131867.049 | 31.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2768352 | 7.53307 | 60758.314 | 99.06 |
| ^3A1 | 2 | 0.3374699 | 9.18302 | 74066.077 | 99.36 |
| ^3A1 | 3 | 0.5657844 | 15.39578 | 124175.322 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2810991 | 7.64910 | 61694.121 | 94.03 |
| ^1B1 | 2 | 0.4664819 | 12.69362 | 102380.948 | 93.94 |
| ^1B1 | 3 | 0.6511887 | 17.71975 | 142919.398 | 13.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2132701 | 5.80338 | 46807.385 | 99.38 |
| ^3B1 | 2 | 0.4037986 | 10.98792 | 88623.549 | 99.03 |
| ^3B1 | 3 | 0.6450450 | 17.55257 | 141571.006 | 9.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2810991 | 7.64910 | 61694.121 | 94.03 |
| ^1B2 | 2 | 0.4664819 | 12.69362 | 102380.948 | 93.94 |
| ^1B2 | 3 | 0.6511887 | 17.71975 | 142919.398 | 13.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2132701 | 5.80338 | 46807.385 | 99.38 |
| ^3B2 | 2 | 0.4037986 | 10.98792 | 88623.549 | 99.03 |
| ^3B2 | 3 | 0.6450450 | 17.55257 | 141571.006 | 9.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5352360 | 14.56451 | 117470.712 | 43.58 |
| ^1A2 | 2 | 0.6528298 | 17.76440 | 143279.583 | 51.61 |
| ^1A2 | 3 | 0.7161070 | 19.48626 | 157167.315 | 4.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5649814 | 15.37393 | 123999.077 | 6.61 |
| ^3A2 | 2 | 0.5705427 | 15.52526 | 125219.640 | 99.01 |
| ^3A2 | 3 | 0.7228473 | 19.66968 | 158646.650 | 28.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4814022814
2 ^1A1 -123.3955045159
3 ^1A1 -123.1812757888
1 ^3A1 -123.5052710290
2 ^3A1 -123.4446363948
3 ^3A1 -123.2163218763
1 ^1B1 -123.5010071789
2 ^1B1 -123.3156243500
3 ^1B1 -123.1309175817
1 ^3B1 -123.5688361353
2 ^3B1 -123.3783076718
3 ^3B1 -123.1370613060
1 ^1B2 -123.5010071789
2 ^1B2 -123.3156243500
3 ^1B2 -123.1309175817
1 ^3B2 -123.5688361353
2 ^3B2 -123.3783076718
3 ^3B2 -123.1370613060
1 ^1A2 -123.2468703273
2 ^1A2 -123.1292764580
3 ^1A2 -123.0659992936
1 ^3A2 -123.2171249063
2 ^3A2 -123.2115636127
3 ^3A2 -123.0592589457
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24347.504 2474.284
Date and time (Linux) : Wed Oct 9 16:22:16 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 45 minutes 49 seconds
Total wall time used in DALTON: 41 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 16:22:16 2019
Host name : nazare078.cluster
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