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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 15:41:03 2019
Host name : nazare063.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.58701211 Isotope 1
5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.996736 0.000000 1.000000 0.000000
IC 4.996736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 101141.83 MHz ( 3.373728 cm-1)
@ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843
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 0.53 seconds
Total CPU time used in HERMIT: 0.56 seconds
Total wall time used in HERMIT: 0.15 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
-26.389175 -7.773590 -1.796923 -0.765023 -0.345017
-0.115372
Huckel EWMO eigenvalues for symmetry : 2
-0.820799 -0.219101
Huckel EWMO eigenvalues for symmetry : 3
-0.820799 -0.219101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare063.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 0.18 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.141224219 3.69D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.985264
@ MULPOP B 0.09; F -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.628753173 1.07D+00 -4.88D-01 5 1 1 0
Virial theorem: -V/T = 1.962385
@ MULPOP B -0.35; F 0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.663254269 2.62D-01 -3.45D-02 5 1 1 0
Virial theorem: -V/T = 1.976461
@ MULPOP B -0.46; F 0.46;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.667253504 7.63D-02 -4.00D-03 5 1 1 0
Virial theorem: -V/T = 1.973641
@ MULPOP B -0.43; F 0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.667696801 1.54D-02 -4.43D-04 5 1 1 0
Virial theorem: -V/T = 1.974268
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 6 -123.667734284 2.72D-03 -3.75D-05 5 1 1 0
Virial theorem: -V/T = 1.974197
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 7 -123.667735614 4.55D-04 -1.33D-06 5 1 1 0
Virial theorem: -V/T = 1.974214
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 8 -123.667735640 5.52D-05 -2.58D-08 5 1 1 0
Virial theorem: -V/T = 1.974211
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 9 -123.667735640 6.35D-06 -3.63D-10 5 1 1 0
Virial theorem: -V/T = 1.974211
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 10 -123.667735640 7.29D-07 -3.18D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.667735640418 7.29D-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 -26.45466469 -7.64270883 -1.93419458 -0.99877081 -0.35866681
0.15344829 0.24203950 0.54421183 0.54484046 0.76701175
0.93427705 0.95810852 1.59757561 1.73925244 1.96968805
2.05005787 2.37399799 2.43497934 2.92047273 3.36754900
3.65090218 4.71664324 5.07201141 6.51723898 7.45544780
2 B1 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222
1.22462909 1.92960141 2.08583152 2.40420006 2.56063971
3.39346399 5.51553184 7.24191586 7.69721158 9.03080593
10.45392776
3 B2 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222
1.22462909 1.92960141 2.08583152 2.40420006 2.56063971
3.39346399 5.51553184 7.24191586 7.69721158 9.03080593
10.45392776
4 A2 0.54484046 1.73925244 2.05005787 2.92047273 7.45544780
9.05582600
E(LUMO) : 0.14037137 au (symmetry 2)
- E(HOMO) : -0.35866681 au (symmetry 1)
------------------------------------------
gap : 0.49903818 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.342 0.069
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.667735640418
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.792735640418
@ Final gradient norm: 0.000000729044
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare063.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 0.0015 0.9930 -0.0713 0.0382 0.0053 0.0210 0.1002
2 B :s 0.0055 0.0030 0.4538 -0.4541 0.6931 -0.0157 0.0636
3 B :s 0.0009 0.0148 -0.0188 0.0096 -0.0476 -0.7100 -0.6612
4 B :s -0.0029 -0.0044 -0.1655 0.1931 0.3214 2.8654 3.3968
5 B :pz 0.0009 0.0589 0.5674 -0.6513 -0.6526 0.2534 0.2645
6 B :pz 0.0030 -0.0399 -0.2235 0.2515 0.1554 -0.6042 0.8915
7 B :pz -0.0003 -0.0199 -0.2005 0.2394 0.1201 0.9915 -1.1287
8 B :dxx -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292
9 B :dyy -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292
10 B :dzz 0.0000 0.0062 0.0360 -0.0344 -0.0215 -0.0998 -0.0669
11 B :dxx 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608
12 B :dyy 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608
13 B :dzz 0.0007 0.0007 0.0066 -0.0125 -0.0307 -0.4036 -0.6632
14 B :fxxz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543
15 B :fyyz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543
16 B :fzzz -0.0002 0.0028 0.0157 -0.0171 -0.0078 0.0619 -0.0524
17 F :s 0.9941 -0.0075 -0.0201 0.0130 -0.0009 -0.0114 -0.0054
18 F :s -0.0175 0.0075 0.8991 0.2784 -0.1484 -0.2038 0.0689
19 F :s 0.0084 -0.0064 -0.0176 0.0186 0.0099 0.0622 -0.0356
20 F :s -0.0061 0.0096 -0.2897 0.3428 -0.0293 -0.5691 -0.1714
21 F :pz -0.0038 -0.0322 -0.2746 1.0224 0.0834 -0.1359 -0.0572
22 F :pz 0.0023 0.0318 0.1104 -0.1352 -0.0367 -0.0283 0.1005
23 F :pz 0.0027 0.0083 0.1207 -0.1776 -0.0408 -0.1114 0.3060
27 F :dxx 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246
28 F :dyy 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246
29 F :dzz 0.0027 -0.0046 0.0027 0.0028 0.0021 0.0788 -0.0522
32 F :fzzz -0.0000 -0.0026 -0.0099 0.0113 0.0035 -0.0029 -0.0024
Orbital 8 9 10 11 12 13 14
1 B :s 0.0960 0.0000 -0.0945 -0.0677 -0.3553 -0.1730 -0.0000
2 B :s 0.6351 -0.0000 -0.9173 -0.4443 -1.9691 -0.5650 0.0000
3 B :s -0.9200 -0.0000 2.1450 -0.6728 0.2280 2.4466 0.0000
4 B :s 1.3421 -0.0000 -3.6012 1.3588 -0.9956 -1.1998 0.0000
5 B :pz 0.2630 -0.0000 0.0935 -0.9225 1.3659 -1.4996 0.0000
6 B :pz -2.3302 -0.0000 3.3550 2.4603 -4.5567 5.7488 0.0000
7 B :pz 0.5767 0.0000 -0.1915 1.0007 0.3203 -0.0401 -0.0000
8 B :dxx -0.0467 -0.0225 0.2436 -0.1178 0.1168 -0.0761 0.2135
9 B :dyy -0.0467 0.0225 0.2436 -0.1178 0.1168 -0.0761 -0.2135
10 B :dzz -0.1099 -0.0000 0.3523 0.0521 0.0141 0.6527 -0.0000
11 B :dxx -0.7011 0.5082 0.9841 -0.3881 0.7799 0.6795 -0.1780
12 B :dyy -0.7011 -0.5082 0.9841 -0.3881 0.7799 0.6795 0.1780
13 B :dzz 0.0078 -0.0000 2.3333 0.8084 0.1634 0.5369 0.0000
14 B :fxxz 0.1606 0.0227 -0.1581 -0.1922 0.3349 -0.5071 0.3588
15 B :fyyz 0.1606 -0.0227 -0.1581 -0.1922 0.3349 -0.5071 -0.3588
16 B :fzzz 0.2094 0.0000 -0.0816 -0.0630 0.3109 -0.5092 -0.0000
17 F :s 0.0278 -0.0000 -0.0211 -0.1148 0.0858 0.0064 0.0000
18 F :s 0.2284 -0.0000 -0.2779 -0.1632 0.5505 0.3407 0.0000
19 F :s -0.0676 -0.0000 -0.0619 0.2558 0.4670 0.3061 0.0000
20 F :s 0.3991 0.0000 -3.7291 -2.3815 -0.9870 -4.3367 -0.0000
21 F :pz -0.1354 0.0000 -0.2087 0.1119 0.0990 -0.6206 -0.0000
22 F :pz -0.3691 -0.0000 0.2456 0.9567 -0.5140 0.9649 0.0000
23 F :pz -0.0740 -0.0000 0.0532 -2.6943 0.3550 1.1144 0.0000
24 F :dxx -0.0089 0.0057 -0.0055 0.0421 0.0333 0.0227 0.0137
25 F :dyy -0.0089 -0.0057 -0.0055 0.0421 0.0333 0.0227 -0.0137
26 F :dzz -0.0061 0.0000 -0.0069 0.0124 0.0449 0.0376 -0.0000
27 F :dxx -0.0841 0.0093 -0.0109 0.1764 0.3141 0.3411 0.1385
28 F :dyy -0.0841 -0.0093 -0.0109 0.1764 0.3141 0.3411 -0.1385
29 F :dzz 0.0669 -0.0000 -0.0834 0.2007 0.4954 -0.0675 0.0000
30 F :fxxz 0.0163 -0.0020 0.0011 -0.0540 0.0207 -0.0296 0.0095
31 F :fyyz 0.0163 0.0020 0.0011 -0.0540 0.0207 -0.0296 -0.0095
32 F :fzzz 0.0076 -0.0000 -0.0050 -0.0558 0.0082 -0.0243 0.0000
Orbital 15
1 B :s -0.2751
2 B :s -0.1655
3 B :s 4.4389
4 B :s -3.0046
5 B :pz -0.0413
6 B :pz 5.5549
8 B :dxx 0.6521
9 B :dyy 0.6521
10 B :dzz 0.7246
11 B :dxx 1.0500
12 B :dyy 1.0500
13 B :dzz 2.4798
14 B :fxxz -0.2207
15 B :fyyz -0.2207
16 B :fzzz 0.0710
17 F :s 0.0986
18 F :s 0.5213
19 F :s 0.5946
20 F :s -12.0068
21 F :pz 0.1971
22 F :pz 0.5354
23 F :pz 1.3404
24 F :dxx 0.0364
25 F :dyy 0.0364
26 F :dzz 0.0483
27 F :dxx 0.4328
28 F :dyy 0.4328
29 F :dzz 0.5967
32 F :fzzz -0.0149
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000
2 B :px 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000
3 B :px 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000
4 B :dxz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000
5 B :dxz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000
6 B :fxxx -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040
7 B :fxyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121
8 B :fxzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000
9 F :px -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000
10 F :px 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000
11 F :px 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000
12 F :dxz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000
13 F :dxz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000
14 F :fxxx -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007
15 F :fxyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022
16 F :fxzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000
Orbital 8 9 10 11
1 B :px -0.6965 0.0897 -0.1945 2.6807
2 B :px 0.1745 4.7602 2.8502 -0.4107
3 B :px 0.0072 -0.6105 -0.3437 -0.7152
4 B :dxz 0.5692 0.5585 -0.7830 1.3847
5 B :dxz -1.2432 0.4650 -0.1298 0.7071
6 B :fxxx -0.0111 -0.7937 -0.3626 -0.0305
7 B :fxyy -0.0111 -0.7937 -0.3626 -0.0305
8 B :fxzz -0.7154 -0.0400 -1.1528 0.5498
9 F :px -0.3751 0.2065 0.1760 -1.7807
10 F :px 0.5340 -1.2783 1.1403 1.7343
11 F :px 1.7465 -0.7982 0.1240 -1.7818
12 F :dxz -0.0081 -0.0346 0.0182 -0.0082
13 F :dxz -0.3730 0.0425 0.2111 1.4804
14 F :fxxx -0.0244 0.0634 -0.0370 -0.1697
15 F :fxyy -0.0244 0.0634 -0.0370 -0.1697
16 F :fxzz -0.0305 0.0412 -0.0183 -0.1998
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000
2 B :py 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000
3 B :py 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000
4 B :dyz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000
5 B :dyz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000
6 B :fxxy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121
7 B :fyyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040
8 B :fyzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000
9 F :py -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000
10 F :py 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000
11 F :py 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000
12 F :dyz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000
13 F :dyz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000
14 F :fxxy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022
15 F :fyyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007
16 F :fyzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000
Orbital 8 9 10 11
1 B :py -0.6965 0.0897 -0.1945 2.6807
2 B :py 0.1745 4.7602 2.8502 -0.4107
3 B :py 0.0072 -0.6105 -0.3437 -0.7152
4 B :dyz 0.5692 0.5585 -0.7830 1.3847
5 B :dyz -1.2432 0.4650 -0.1298 0.7071
6 B :fxxy -0.0111 -0.7937 -0.3626 -0.0305
7 B :fyyy -0.0111 -0.7937 -0.3626 -0.0305
8 B :fyzz -0.7154 -0.0400 -1.1528 0.5498
9 F :py -0.3751 0.2065 0.1760 -1.7807
10 F :py 0.5340 -1.2783 1.1403 1.7343
11 F :py 1.7465 -0.7982 0.1240 -1.7818
12 F :dyz -0.0081 -0.0346 0.0182 -0.0082
13 F :dyz -0.3730 0.0425 0.2111 1.4804
14 F :fxxy -0.0244 0.0634 -0.0370 -0.1697
15 F :fyyy -0.0244 0.0634 -0.0370 -0.1697
16 F :fyzz -0.0305 0.0412 -0.0183 -0.1998
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0449 0.4269 1.0061 0.6508 0.3263 0.2311
2 B :dxy -1.0164 -0.3560 -0.5455 0.0301 -0.0935 0.0717
3 B :fxyz -0.0455 0.7177 -0.5413 0.8968 0.2229 0.3054
4 F :dxy -0.0114 0.0274 -0.0035 0.0136 -0.2638 1.1661
5 F :dxy -0.0187 0.2770 0.1512 -1.3330 -0.0926 -0.8822
6 F :fxyz 0.0040 0.0191 -0.0172 0.0038 1.0147 0.3068
Total CPU time used in SIRIUS : 0.39 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare063.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 : -124.0100104309528177
Iter. 1: Coupled cluster CC2 energy : -124.0099571315822260
Iter. 2: Coupled cluster CC2 energy : -124.0119409627286871
Iter. 3: Coupled cluster CC2 energy : -124.0122221681764358
Iter. 4: Coupled cluster CC2 energy : -124.0121557032321533
Iter. 5: Coupled cluster CC2 energy : -124.0121530409065542
Iter. 6: Coupled cluster CC2 energy : -124.0121561287394911
Iter. 7: Coupled cluster CC2 energy : -124.0121558941391697
Iter. 8: Coupled cluster CC2 energy : -124.0121558199611087
Iter. 9: Coupled cluster CC2 energy : -124.0121558278170397
CC2 energy converged to within 0.10D-07 is -124.012155827817
Final 2-norm of the CC vector function: 4.75461567D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total MP2 energy: -124.0100104310
Total CC2 energy: -124.0121558278
+--------------------------------------------+
! 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 0.3097043609 8.4274843568
2 0.3947381163 10.7413705463
3 0.6403492696 17.4247900039
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.702451466884455
@@ 1 2 -123.617417711468320
@@ 1 3 -123.371806558208803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4224 %
Double Excitation Contribution : 2.5776 %
||T1||/||T2|| : 6.1478
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 | | 0.976951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076272 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.068085 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.045657 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.036004 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.039467 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.039467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0888 %
Double Excitation Contribution : 1.9112 %
||T1||/||T2|| : 7.1640
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 | | 0.979452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.036615 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.086509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6173 %
Double Excitation Contribution : 2.3827 %
||T1||/||T2|| : 6.4007
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 | | 0.975127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.038969 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.041353 |
| 1 1 1 1 | 5 3 5 5 | 113 111 | 6439 | -0.036019 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.036935 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.036935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030872
--------------------------
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 0.2817593316 7.6670614256
2 0.3374666914 9.1829357979
3 0.5691425424 15.4871563909
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.730396496265783
@@ 1 2 -123.674689136409711
@@ 1 3 -123.443013285437587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0994 % / 0.4203 %
||T1||/||T2|| : 13.8363
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 | | 0.965459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.030823 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.028061 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018059 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6962 %
Double Excitation Contribution (+/-): 0.0413 % / 0.2625 %
||T1||/||T2|| : 18.1166
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 | | 0.976368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026444 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.013644 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014183 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.017433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199696
Printed all double excitations greater than 0.011023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5421 %
Double Excitation Contribution (+/-): 0.0790 % / 0.3789 %
||T1||/||T2|| : 14.7447
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 | | 0.971056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.015696 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.031782 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.023235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013533
*******************************************************************************
--------------------------
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 0.2832920060 7.7087676176
2 0.4560643544 12.4101423727
3 0.7449827316 20.2720113392
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.728863821864053
@@ 2 2 -123.556091473393437
@@ 2 3 -123.267173096221384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9573 %
Double Excitation Contribution : 3.0427 %
||T1||/||T2|| : 5.6449
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 | | 0.974921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074190 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.079207 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.063598 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.038626 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.038626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2809
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 | | 0.970004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056885 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076682 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.034254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3100 %
Double Excitation Contribution : 4.6900 %
||T1||/||T2|| : 4.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.738127 |
| 2 1 | 2 4 | 47 | | -0.284895 |
| 2 1 | 3 5 | 63 | | 0.553124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055353 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.048581 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058950 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.043562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043313
*******************************************************************************
--------------------------
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 0.2005411434 5.4570021024
2 0.3998702505 10.8810230214
3 0.7320608391 19.9203887565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.811614684436847
@@ 2 2 -123.612285577283160
@@ 2 3 -123.280094988765683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6873 %
Double Excitation Contribution (+/-): 0.0543 % / 0.2584 %
||T1||/||T2|| : 17.8544
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 | | 0.886839 |
| 2 1 | 2 5 | 62 | | -0.454483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016586 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021467 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.013647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5516 %
Double Excitation Contribution (+/-): 0.0701 % / 0.3783 %
||T1||/||T2|| : 14.9004
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 | | 0.447818 |
| 2 1 | 2 5 | 62 | | 0.883696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018212 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014883 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022772 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.022102 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017859 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.013844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1026 %
Double Excitation Contribution (+/-): 0.2605 % / 0.6369 %
||T1||/||T2|| : 10.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.522837 |
| 2 1 | 2 4 | 47 | | 0.221068 |
| 2 1 | 3 5 | 63 | | -0.782813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 21 2 2 | 26 48 | (-) 5102 | 0.003841 |
| 2 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.004008 |
| 2 1 1 1 | 15 16 2 3 | 30 70 | (-) 7482 | 0.004333 |
| 2 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | -0.003816 |
| 2 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.004068 |
| 2 1 1 1 | 4 16 3 3 | 34 70 | (-) 7486 | 0.005059 |
| 2 1 1 1 | 5 16 3 3 | 35 70 | (+) 7487 | -0.005160 |
| 2 1 1 1 | 5 16 3 3 | 35 70 | (-) 7487 | 0.005257 |
| 2 1 1 1 | 10 16 3 3 | 40 70 | (+) 7492 | 0.004037 |
| 2 1 1 1 | 13 16 3 3 | 43 70 | (-) 7495 | 0.003964 |
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.011146 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.006502 |
| 2 1 1 1 | 14 16 4 3 | 59 70 | (-) 7511 | -0.009527 |
| 2 1 1 1 | 15 16 4 3 | 60 70 | (-) 7512 | 0.009598 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.004432 |
| 2 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | -0.007631 |
| 2 1 1 1 | 4 16 5 3 | 64 70 | (-) 7516 | 0.006472 |
| 2 1 1 1 | 7 16 5 3 | 67 70 | (-) 7519 | 0.006183 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.015548 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | (+) 7562 | -0.007844 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | 0.013563 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | 0.011905 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | -0.013359 |
| 2 1 1 1 | 4 17 1 3 | 4 71 | (+) 7564 | -0.008182 |
| 2 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.008045 |
| 2 1 1 1 | 5 17 1 3 | 5 71 | (+) 7565 | -0.008067 |
| 2 1 1 1 | 5 17 1 3 | 5 71 | (-) 7565 | 0.007842 |
| 2 1 1 1 | 9 17 1 3 | 9 71 | (+) 7569 | 0.003839 |
| 2 1 1 1 | 9 17 1 3 | 9 71 | (-) 7569 | -0.004267 |
| 2 1 1 1 | 10 17 1 3 | 10 71 | (+) 7570 | -0.004494 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.014776 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.016927 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | -0.011641 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | 0.013806 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | 0.011431 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | -0.013233 |
| 2 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.008078 |
| 2 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.007966 |
| 2 1 1 1 | 5 17 2 3 | 20 71 | (+) 7580 | -0.007349 |
| 2 1 1 1 | 5 17 2 3 | 20 71 | (-) 7580 | 0.008043 |
| 2 1 1 1 | 9 17 2 3 | 24 71 | (-) 7584 | -0.004193 |
| 2 1 1 1 | 10 17 2 3 | 25 71 | (+) 7585 | -0.004035 |
| 2 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | -0.003881 |
| 2 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.006551 |
| 2 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.007167 |
| 2 1 1 1 | 15 18 4 3 | 60 72 | (+) 7728 | -0.004147 |
| 2 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.003860 |
| 2 1 1 1 | 2 18 5 3 | 62 72 | (-) 7730 | -0.004091 |
| 2 1 1 1 | 13 18 5 3 | 73 72 | (+) 7741 | -0.004256 |
| 2 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | 0.005157 |
| 2 1 1 1 | 14 18 5 3 | 74 72 | (+) 7742 | 0.005954 |
| 2 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.007098 |
| 2 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.004167 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.005197 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | 0.005399 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.007280 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.010091 |
| 2 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | 0.006642 |
| 2 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.006170 |
| 2 1 1 1 | 8 12 4 4 | 53 93 | (+) 9989 | -0.005235 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.005424 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.004894 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.004894 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.005118 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.004208 |
| 2 1 1 1 | 2 14 1 4 | 2 95 | (+) 10154 | 0.004097 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.003797 |
| 2 1 1 1 | 4 14 4 4 | 49 95 | (-) 10201 | -0.005344 |
| 2 1 1 1 | 6 14 4 4 | 51 95 | (+) 10203 | -0.004585 |
| 2 1 1 1 | 1 16 1 4 | 1 97 | (+) 10369 | -0.004443 |
| 2 1 1 1 | 2 16 1 4 | 2 97 | (-) 10370 | -0.005450 |
| 2 1 1 1 | 13 16 1 4 | 13 97 | (-) 10381 | 0.004407 |
| 2 1 1 1 | 14 16 1 4 | 14 97 | (+) 10382 | 0.005788 |
| 2 1 1 1 | 14 16 1 4 | 14 97 | (-) 10382 | -0.010244 |
| 2 1 1 1 | 2 16 2 4 | 17 97 | (+) 10385 | 0.004293 |
| 2 1 1 1 | 2 16 2 4 | 17 97 | (-) 10385 | -0.005183 |
| 2 1 1 1 | 12 8 3 5 | 42 116 | (-) 12462 | 0.004547 |
| 2 1 1 1 | 5 8 5 5 | 65 116 | (-) 12485 | -0.005049 |
| 2 1 1 1 | 1 9 1 5 | 1 117 | (+) 12529 | -0.003859 |
| 2 1 1 1 | 1 9 1 5 | 1 117 | (-) 12529 | 0.004257 |
| 2 1 1 1 | 13 10 1 5 | 13 118 | (+) 12649 | -0.004628 |
| 1 1 2 1 | 1 20 1 2 | 76 47 | (-) 5044 | 0.003886 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.008065 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.004892 |
| 1 1 2 1 | 13 16 1 3 | 88 70 | (-) 7540 | -0.008209 |
| 1 1 2 1 | 2 18 1 3 | 77 72 | (-) 7745 | -0.003835 |
| 1 1 2 1 | 15 19 1 3 | 90 73 | (-) 7866 | 0.003977 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.006873 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.003838 |
| 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.015963 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.018559 |
| 1 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.014419 |
| 1 1 2 1 | 8 15 1 4 | 83 96 | (-) 10343 | -0.006791 |
| 1 1 2 1 | 10 15 1 4 | 85 96 | (-) 10345 | -0.006755 |
| 1 1 2 1 | 11 15 1 4 | 86 96 | (-) 10346 | 0.006168 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.004980 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.004619 |
| 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.004655 |
| 4 1 3 1 | 1 13 1 4 | 103 94 | (+) 10147 | -0.005826 |
| 4 1 3 1 | 3 13 1 4 | 105 94 | (+) 10149 | 0.009710 |
| 4 1 3 1 | 4 13 1 4 | 106 94 | (+) 10150 | -0.004797 |
| 4 1 3 1 | 4 13 1 4 | 106 94 | (-) 10150 | -0.005835 |
| 4 1 3 1 | 4 15 1 4 | 106 96 | (-) 10366 | 0.004304 |
| 4 1 3 1 | 5 15 1 4 | 107 96 | (-) 10367 | -0.009987 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.004539 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.005205 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.003915 |
| 4 1 3 1 | 4 15 1 5 | 106 123 | (+) 13282 | 0.003936 |
| 4 3 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.006642 |
| 4 3 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | -0.005835 |
| 2 3 3 1 | 14 14 1 3 | 59 44 | (+) 20459 | -0.004797 |
| 3 1 2 3 | 8 5 1 1 | 38 86 | (-) 22958 | -0.004381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003789
*******************************************************************************
--------------------------
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 0.2832920060 7.7087676176
2 0.4560643544 12.4101423727
3 0.7449827316 20.2720113392
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.728863821864039
@@ 3 2 -123.556091473393437
@@ 3 3 -123.267173096221384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9573 %
Double Excitation Contribution : 3.0427 %
||T1||/||T2|| : 5.6449
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 | | 0.974921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074190 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.079207 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.063598 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.038626 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.038626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2809
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 | | 0.970004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056885 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076682 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.034254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3100 %
Double Excitation Contribution : 4.6900 %
||T1||/||T2|| : 4.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.738127 |
| 3 1 | 2 4 | 47 | | -0.284895 |
| 3 1 | 3 5 | 63 | | 0.553124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.048581 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055353 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058950 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.043562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043313
*******************************************************************************
--------------------------
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 0.2005411434 5.4570021024
2 0.3998702505 10.8810230214
3 0.7320608391 19.9203887565
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.811614684436833
@@ 3 2 -123.612285577283160
@@ 3 3 -123.280094988765683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6873 %
Double Excitation Contribution (+/-): 0.0543 % / 0.2584 %
||T1||/||T2|| : 17.8544
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 | | 0.886839 |
| 3 1 | 2 5 | 62 | | -0.454483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016586 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021467 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.013647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5516 %
Double Excitation Contribution (+/-): 0.0701 % / 0.3783 %
||T1||/||T2|| : 14.9004
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 | | 0.447818 |
| 3 1 | 2 5 | 62 | | 0.883696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018212 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014883 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.013844 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022772 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.022102 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1026 %
Double Excitation Contribution (+/-): 0.2605 % / 0.6369 %
||T1||/||T2|| : 10.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.522837 |
| 3 1 | 2 4 | 47 | | 0.221068 |
| 3 1 | 3 5 | 63 | | -0.782813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 21 1 2 | 11 48 | (-) 5087 | 0.003841 |
| 3 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.004008 |
| 3 1 1 1 | 15 16 2 3 | 30 70 | (-) 7482 | 0.004333 |
| 3 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | -0.003816 |
| 3 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.004068 |
| 3 1 1 1 | 4 16 3 3 | 34 70 | (-) 7486 | 0.005059 |
| 3 1 1 1 | 5 16 3 3 | 35 70 | (+) 7487 | -0.005160 |
| 3 1 1 1 | 5 16 3 3 | 35 70 | (-) 7487 | 0.005257 |
| 3 1 1 1 | 10 16 3 3 | 40 70 | (+) 7492 | 0.004037 |
| 3 1 1 1 | 13 16 3 3 | 43 70 | (-) 7495 | 0.003964 |
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.011146 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.006502 |
| 3 1 1 1 | 14 16 4 3 | 59 70 | (-) 7511 | -0.009527 |
| 3 1 1 1 | 15 16 4 3 | 60 70 | (-) 7512 | 0.009598 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.004432 |
| 3 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | -0.007631 |
| 3 1 1 1 | 4 16 5 3 | 64 70 | (-) 7516 | 0.006472 |
| 3 1 1 1 | 7 16 5 3 | 67 70 | (-) 7519 | 0.006183 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.016927 |
| 3 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | 0.013806 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | -0.013233 |
| 3 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.007966 |
| 3 1 1 1 | 5 17 1 3 | 5 71 | (-) 7565 | 0.008043 |
| 3 1 1 1 | 9 17 1 3 | 9 71 | (-) 7569 | -0.004193 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.015548 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | -0.007844 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | 0.013563 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | 0.011905 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | -0.013359 |
| 3 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.008182 |
| 3 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.008045 |
| 3 1 1 1 | 5 17 2 3 | 20 71 | (+) 7580 | -0.008067 |
| 3 1 1 1 | 5 17 2 3 | 20 71 | (-) 7580 | 0.007842 |
| 3 1 1 1 | 9 17 2 3 | 24 71 | (+) 7584 | 0.003839 |
| 3 1 1 1 | 9 17 2 3 | 24 71 | (-) 7584 | -0.004267 |
| 3 1 1 1 | 10 17 2 3 | 25 71 | (+) 7585 | -0.004494 |
| 3 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | -0.003881 |
| 3 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.006551 |
| 3 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | 0.005157 |
| 3 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.007098 |
| 3 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.004167 |
| 3 1 1 1 | 2 18 5 3 | 62 72 | (-) 7730 | -0.003835 |
| 3 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.007167 |
| 3 1 1 1 | 15 18 5 3 | 75 72 | (+) 7743 | -0.004147 |
| 3 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.003860 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.005197 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | 0.005399 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.007280 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.010091 |
| 3 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | -0.006642 |
| 3 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.006170 |
| 3 1 1 1 | 8 12 4 4 | 53 93 | (+) 9989 | -0.005235 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.005424 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.006873 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.003838 |
| 3 1 1 1 | 2 14 1 4 | 2 95 | (+) 10154 | 0.004097 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.003797 |
| 3 1 1 1 | 4 14 5 4 | 64 95 | (-) 10216 | -0.005344 |
| 3 1 1 1 | 6 14 5 4 | 66 95 | (+) 10218 | -0.004585 |
| 3 1 1 1 | 2 16 1 4 | 2 97 | (-) 10370 | -0.005183 |
| 3 1 1 1 | 13 16 1 4 | 13 97 | (-) 10381 | 0.004304 |
| 3 1 1 1 | 14 16 1 4 | 14 97 | (-) 10382 | -0.009987 |
| 3 1 1 1 | 1 16 2 4 | 16 97 | (+) 10384 | -0.004443 |
| 3 1 1 1 | 2 16 2 4 | 17 97 | (-) 10385 | -0.005450 |
| 3 1 1 1 | 15 17 4 5 | 60 125 | (-) 13452 | 0.004547 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.005205 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.003915 |
| 3 1 1 1 | 4 18 1 5 | 4 126 | (-) 13504 | 0.004257 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.004980 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.004619 |
| 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.004655 |
| 3 1 1 1 | 1 19 3 5 | 31 127 | (+) 13639 | -0.004628 |
| 3 1 1 1 | 1 25 2 5 | 16 133 | (+) 14272 | 0.003936 |
| 4 1 2 1 | 1 20 1 2 | 76 47 | (-) 5044 | 0.003886 |
| 4 1 2 1 | 2 18 1 3 | 77 72 | (-) 7745 | -0.004091 |
| 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.015963 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.018559 |
| 4 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.014419 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.008065 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.004892 |
| 1 1 3 1 | 7 16 1 3 | 88 70 | (-) 7540 | -0.008209 |
| 1 1 3 1 | 9 19 1 3 | 90 73 | (-) 7866 | 0.003977 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.004894 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.004208 |
| 1 1 3 1 | 22 13 1 4 | 103 94 | (+) 10147 | -0.005826 |
| 1 1 3 1 | 24 13 1 4 | 105 94 | (+) 10149 | 0.009710 |
| 1 1 3 1 | 25 13 1 4 | 106 94 | (+) 10150 | 0.004797 |
| 1 1 3 1 | 25 13 1 4 | 106 94 | (-) 10150 | 0.005835 |
| 1 1 3 1 | 2 15 1 4 | 83 96 | (-) 10343 | -0.006791 |
| 1 1 3 1 | 4 15 1 4 | 85 96 | (-) 10345 | -0.006755 |
| 1 1 3 1 | 5 15 1 4 | 86 96 | (-) 10346 | 0.006168 |
| 1 1 3 1 | 25 15 1 4 | 106 96 | (-) 10366 | 0.004407 |
| 1 1 3 1 | 26 15 1 4 | 107 96 | (-) 10367 | -0.010244 |
| 1 1 3 1 | 2 17 1 5 | 83 125 | (-) 13475 | -0.005049 |
| 4 2 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.006642 |
| 4 2 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | -0.005835 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.004894 |
| 4 2 1 1 | 2 11 1 4 | 2 56 | (+) 21122 | -0.005118 |
| 3 2 2 1 | 4 12 1 4 | 34 57 | (+) 21214 | 0.004256 |
| 3 2 2 1 | 5 12 1 4 | 35 57 | (+) 21215 | -0.005954 |
| 3 2 2 1 | 8 14 1 4 | 38 59 | (+) 21338 | -0.005788 |
| 3 2 2 1 | 8 14 1 4 | 38 59 | (-) 21338 | -0.004381 |
| 3 2 2 1 | 11 14 1 4 | 41 59 | (+) 21341 | -0.004293 |
| 2 2 3 1 | 14 14 1 3 | 59 44 | (+) 20459 | -0.004797 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.014776 |
| 2 2 3 1 | 2 10 1 4 | 47 55 | (+) 21107 | 0.011641 |
| 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | -0.011431 |
| 2 2 3 1 | 4 10 1 4 | 49 55 | (+) 21109 | 0.008078 |
| 2 2 3 1 | 5 10 1 4 | 50 55 | (+) 21110 | 0.007349 |
| 2 2 3 1 | 10 10 1 4 | 55 55 | (+) 21115 | 0.004035 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.004539 |
| 3 1 2 2 | 10 13 1 1 | 40 88 | (+) 23080 | 0.003859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003789
*******************************************************************************
--------------------------
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 0.6010216019 16.3546297283
2 0.7402297843 20.1426770636
3 0.7411188458 20.1668696596
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.411134225899303
@@ 4 2 -123.271926043542166
@@ 4 3 -123.271036981968948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3279 %
Double Excitation Contribution : 4.6721 %
||T1||/||T2|| : 4.5170
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 | | 0.975574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.130698 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.061181 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.061183 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.054704 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059299 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.071677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0813 %
Double Excitation Contribution : 3.9187 %
||T1||/||T2|| : 4.9516
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 | | 0.631162 |
| 2 3 | 2 1 | 47 | | -0.267530 |
| 3 2 | 1 1 | 31 | | -0.631357 |
| 3 2 | 2 1 | 32 | | 0.267605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.016766 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.016760 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.019848 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | 0.015344 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | -0.011989 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | 0.007997 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.011989 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | 0.007997 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.019843 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.015340 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.019846 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.015343 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.011985 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | 8455 | -0.007995 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.019840 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.015339 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | -0.011985 |
| 3 1 1 2 | 1 20 3 1 | 31 95 | 10183 | 0.007995 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.011694 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008389 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | 16671 | -0.009359 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.011557 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.025682 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.014209 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.011697 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.022400 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | 0.010510 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.039218 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.025528 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.026943 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.022618 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.015339 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | -0.010102 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013758 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.011909 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | -0.011334 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.019453 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.014756 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | -0.013290 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | 0.021454 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.012141 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.011553 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.039205 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.025520 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.026935 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.022612 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.015335 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | 0.010098 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.039204 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.026872 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.029039 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.025753 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.017774 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | 0.011302 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013754 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | -0.011905 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | 0.011332 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.011266 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.015797 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.008886 |
| 4 1 1 1 | 5 22 1 5 | 5 130 | 19409 | -0.008998 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.011697 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | -0.008974 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012360 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.011270 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.015802 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.008888 |
| 3 1 2 1 | 5 7 1 4 | 35 88 | 16919 | 0.009001 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008387 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | 19146 | 0.009356 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.025673 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.014205 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011694 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.022393 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | -0.010507 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.019460 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.014760 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | 0.013294 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | -0.021460 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.012145 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039219 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.026881 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.029048 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.025760 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.017779 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | -0.011306 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.012622 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.015802 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008416 |
| 2 1 3 1 | 5 7 1 4 | 50 88 | 16934 | 0.008372 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | 0.008971 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012355 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.012619 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.015797 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008413 |
| 2 1 3 1 | 5 21 1 5 | 50 129 | 19394 | -0.008369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.007918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4586 %
Double Excitation Contribution : 4.5414 %
||T1||/||T2|| : 4.5847
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 | | 0.634078 |
| 2 3 | 2 1 | 47 | | -0.257176 |
| 3 2 | 1 1 | 31 | | 0.634083 |
| 3 2 | 2 1 | 32 | | -0.257174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.057902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.045517 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.045519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042621
*******************************************************************************
--------------------------
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 0.5754255684 15.6581262253
2 0.7254789631 19.7412868023
3 0.7389202882 20.1070438627
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.436730259439827
@@ 4 2 -123.286676864675584
@@ 4 3 -123.273235539619861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6457 %
Double Excitation Contribution (+/-): 0.0589 % / 0.2954 %
||T1||/||T2|| : 16.7702
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 | | 0.990760 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020755 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021494 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7526 %
Double Excitation Contribution (+/-): 0.3459 % / 0.9016 %
||T1||/||T2|| : 8.8974
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 | | 0.622451 |
| 2 3 | 2 1 | 47 | | -0.291348 |
| 3 2 | 1 1 | 31 | | 0.622445 |
| 3 2 | 2 1 | 32 | | -0.291343 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.008650 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.008651 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.006148 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006466 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006416 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005456 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005839 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.010897 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008620 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.010897 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008620 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005839 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006148 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006466 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006417 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005456 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (+) 16671 | 0.004876 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.004544 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.004971 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005621 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.006348 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.009886 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.012002 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.009958 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.006761 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005721 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.007330 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.010766 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.004759 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.005101 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.016076 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005559 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011346 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.012499 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012744 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010494 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010851 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.007812 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.007344 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.005289 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.004898 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006762 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006991 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.005914 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008180 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.005758 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.004539 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008666 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009371 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.006348 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.007138 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.006296 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.006430 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.008966 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.010358 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.006014 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.005914 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.004971 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005621 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.016077 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011346 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012744 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010851 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.007344 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.004898 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.018403 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012781 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014145 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.012603 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.009027 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.005641 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006762 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006991 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.005915 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008180 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.005758 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.004539 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005685 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007163 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004916 |
| 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | 0.004741 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010493 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | 0.004815 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.005409 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.006030 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005685 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007162 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004916 |
| 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | 0.004741 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (+) 19146 | 0.004876 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.004544 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.006346 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.009884 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.012000 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.009959 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.006762 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005721 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.007330 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.010766 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.004759 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.005101 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012499 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.004696 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008666 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009371 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.006348 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.007139 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.006297 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.006430 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.008967 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.010358 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.006013 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.005914 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.018401 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012781 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.014146 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.012604 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.009027 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.005641 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004807 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007547 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.004696 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | 0.004815 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.005409 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.006030 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005558 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004808 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007547 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.007812 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.005289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.004468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4833 %
Double Excitation Contribution (+/-): 0.3854 % / 1.1313 %
||T1||/||T2|| : 8.0581
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 | | 0.638981 |
| 2 3 | 2 1 | 47 | | -0.270943 |
| 3 2 | 1 1 | 31 | | -0.638984 |
| 3 2 | 2 1 | 32 | | 0.270945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.031094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024631
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 : -124.0121558278170397
Iter. 1: Coupled cluster CCSD energy : -124.0173742336986749
Iter. 2: Coupled cluster CCSD energy : -124.0231212769846678
Iter. 3: Coupled cluster CCSD energy : -124.0227932434035125
Iter. 4: Coupled cluster CCSD energy : -124.0226611149652030
Iter. 5: Coupled cluster CCSD energy : -124.0226788861648686
Iter. 6: Coupled cluster CCSD energy : -124.0226755442705695
Iter. 7: Coupled cluster CCSD energy : -124.0226760495509950
Iter. 8: Coupled cluster CCSD energy : -124.0226761832498426
Iter. 9: Coupled cluster CCSD energy : -124.0226761934619475
Iter. 10: Coupled cluster CCSD energy : -124.0226761842136085
CCSD energy converged to within 0.10D-07 is -124.022676184214
Final 2-norm of the CC vector function: 7.10387972D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total RSTAR energy: -124.0121558278
Total CCSD energy: -124.0226761842
+--------------------------------------------+
! 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 0.3090901218 8.4107700597
2 0.3904411936 10.6244453313
3 0.6179167712 16.8143706699
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.713586062416738
@@ 1 2 -123.632234990583896
@@ 1 3 -123.404759413051465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8073 %
Double Excitation Contribution : 4.1927 %
||T1||/||T2|| : 4.7803
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 | | 0.969235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087020 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091035 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.079521 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042564 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.048300 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.048300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0124 %
Double Excitation Contribution : 3.9876 %
||T1||/||T2|| : 4.9069
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 | | 0.969724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058446 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.122846 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043146 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.048885 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.048885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8274 %
Double Excitation Contribution : 52.1726 %
||T1||/||T2|| : 0.9575
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 | | 0.674243 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.331966 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.368921 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.331966 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.368921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.138315
Printed all double excitations greater than 0.144461
--------------------------
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 0.2832941175 7.7088250752
2 0.3400695345 9.2537627622
3 0.5698374434 15.5060656107
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.739382066734123
@@ 1 2 -123.682606649684701
@@ 1 3 -123.452838740772805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1628 %
Double Excitation Contribution (+/-): 0.1080 % / 0.7292 %
||T1||/||T2|| : 10.8831
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 | | 0.967054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041508 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037556 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023100 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4226 %
Double Excitation Contribution (+/-): 0.0421 % / 0.5353 %
||T1||/||T2|| : 13.1226
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 | | 0.978254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037887 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.023621 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018363 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023792 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.018014 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.018014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1444 %
Double Excitation Contribution (+/-): 0.0845 % / 0.7712 %
||T1||/||T2|| : 10.7643
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 | | 0.971230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019812 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.047607 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018500
*******************************************************************************
--------------------------
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 0.2806968263 7.6381491875
2 0.4531169293 12.3299388554
3 0.6819350622 18.5563969837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.741979357893470
@@ 2 2 -123.569559254906707
@@ 2 3 -123.340741122014634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6878 %
Double Excitation Contribution : 5.3122 %
||T1||/||T2|| : 4.2219
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 | | 0.963369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096027 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.109937 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.093042 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.046474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194615
Printed all double excitations greater than 0.046097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4483 %
Double Excitation Contribution : 5.5517 %
||T1||/||T2|| : 4.1246
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 | | 0.954660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070754 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.134529 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.062710 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.054838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7475 %
Double Excitation Contribution : 75.2525 %
||T1||/||T2|| : 0.5735
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 | | 0.177913 |
| 2 1 | 3 5 | 63 | | -0.453076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.585254 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.215098 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.099494
Printed all double excitations greater than 0.173496
*******************************************************************************
--------------------------
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 0.2031014408 5.5266713380
2 0.3998630009 10.8808257490
3 0.6808897950 18.5279538154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.819574743456613
@@ 2 2 -123.622813183306647
@@ 2 3 -123.341786389248426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4578 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4857 %
||T1||/||T2|| : 13.5437
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 | | 0.887619 |
| 2 1 | 2 5 | 62 | | -0.450432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025336 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.031487 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1150 %
Double Excitation Contribution (+/-): 0.0779 % / 0.8070 %
||T1||/||T2|| : 10.5828
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 | | 0.440586 |
| 2 1 | 2 5 | 62 | | 0.884999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025386 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022058 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039819 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036157 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.030708 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6027 %
Double Excitation Contribution (+/-): 0.3212 % / 76.0761 %
||T1||/||T2|| : 0.5558
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 | | -0.405912 |
| 2 1 | 3 5 | 63 | | 0.199904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.645340 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.193111 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.496785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.097165
Printed all double excitations greater than 0.174811
*******************************************************************************
--------------------------
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 0.2806968263 7.6381491875
2 0.4531169293 12.3299388554
3 0.6819350622 18.5563969837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.741979357893470
@@ 3 2 -123.569559254906693
@@ 3 3 -123.340741122014620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6878 %
Double Excitation Contribution : 5.3122 %
||T1||/||T2|| : 4.2219
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 | | 0.963369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096027 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.109937 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.093042 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.046474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194615
Printed all double excitations greater than 0.046097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4483 %
Double Excitation Contribution : 5.5517 %
||T1||/||T2|| : 4.1246
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 | | 0.954660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070754 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.134529 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.062710 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.054838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7475 %
Double Excitation Contribution : 75.2525 %
||T1||/||T2|| : 0.5735
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 | | 0.177913 |
| 3 1 | 3 5 | 63 | | -0.453076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.585254 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.215098 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.099494
Printed all double excitations greater than 0.173496
*******************************************************************************
--------------------------
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 0.2031014408 5.5266713380
2 0.3998630009 10.8808257490
3 0.6808897950 18.5279538154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.819574743456613
@@ 3 2 -123.622813183306633
@@ 3 3 -123.341786389248426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4578 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4857 %
||T1||/||T2|| : 13.5437
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 | | 0.887619 |
| 3 1 | 2 5 | 62 | | -0.450432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025336 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.031487 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1150 %
Double Excitation Contribution (+/-): 0.0779 % / 0.8070 %
||T1||/||T2|| : 10.5828
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 | | 0.440586 |
| 3 1 | 2 5 | 62 | | 0.884999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025386 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022058 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019224 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039819 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036157 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.030708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6027 %
Double Excitation Contribution (+/-): 0.3212 % / 76.0761 %
||T1||/||T2|| : 0.5558
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 | | -0.405912 |
| 3 1 | 3 5 | 63 | | 0.199904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.645340 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.193111 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.496785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.097165
Printed all double excitations greater than 0.174811
*******************************************************************************
--------------------------
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 0.5449678225 14.8293288014
2 0.6653217403 18.1043254998
3 0.7270896990 19.7851171543
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.477708361665989
@@ 4 2 -123.357354443869255
@@ 4 3 -123.295586485222955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0117 %
Double Excitation Contribution : 49.9883 %
||T1||/||T2|| : 1.0002
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 | | 0.698738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.486098 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.331062 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.331062 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.166334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.141438
Printed all double excitations greater than 0.141405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9523 %
Double Excitation Contribution : 48.0477 %
||T1||/||T2|| : 1.0398
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 | | -0.176185 |
| 3 2 | 1 1 | 31 | | -0.176185 |
| 4 1 | 1 5 | 25 | | 0.669451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.525131 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.274499 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.274499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.144156
Printed all double excitations greater than 0.138633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6643 %
Double Excitation Contribution : 54.3357 %
||T1||/||T2|| : 0.9167
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 | | 0.450345 |
| 2 3 | 2 1 | 47 | | -0.143924 |
| 3 2 | 1 1 | 31 | | -0.450345 |
| 3 2 | 2 1 | 32 | | 0.143924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.501162 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.501162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.135151
Printed all double excitations greater than 0.147425
*******************************************************************************
--------------------------
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 0.5746945287 15.6382336233
2 0.5821793092 15.8419048607
3 0.7183807327 19.5481341258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.447981655532871
@@ 4 2 -123.440496875052091
@@ 4 3 -123.304295451541449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1203 %
Double Excitation Contribution (+/-): 0.0722 % / 0.8076 %
||T1||/||T2|| : 10.6148
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 | | 0.989100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.023124 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.023124 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035938 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037933 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.034975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8498 %
Double Excitation Contribution (+/-): 0.3425 % / 86.8077 %
||T1||/||T2|| : 0.3840
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 | | -0.228241 |
| 2 3 | 2 1 | 47 | | 0.106435 |
| 3 2 | 1 1 | 31 | | 0.228241 |
| 3 2 | 2 1 | 32 | | -0.106435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.674764 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.428562 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.428562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.071693
Printed all double excitations greater than 0.186709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0746 %
Double Excitation Contribution (+/-): 0.3448 % / 6.5806 %
||T1||/||T2|| : 3.6660
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 | | 0.612876 |
| 2 3 | 2 1 | 47 | | -0.268752 |
| 3 2 | 1 1 | 31 | | 0.612875 |
| 3 2 | 2 1 | 32 | | -0.268751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162620 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192950
Printed all double excitations greater than 0.052632
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 : -124.0226761842136085
Iter. 1: Coupled cluster CC3 energy : -124.0311607081815453
Iter. 2: Coupled cluster CC3 energy : -124.0312025670511105
Iter. 3: Coupled cluster CC3 energy : -124.0314800613391384
Iter. 4: Coupled cluster CC3 energy : -124.0315200545992411
Iter. 5: Coupled cluster CC3 energy : -124.0315110082336929
Iter. 6: Coupled cluster CC3 energy : -124.0315115922630440
Iter. 7: Coupled cluster CC3 energy : -124.0315116908961812
Iter. 8: Coupled cluster CC3 energy : -124.0315116257965684
Iter. 9: Coupled cluster CC3 energy : -124.0315116296019085
CC3 energy converged to within 0.10D-07 is -124.031511629602
Final 2-norm of the CC vector function: 3.19998110D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total RSTAR energy: -124.0226761842
Total CC3 energy: -124.0315116296
+--------------------------------------------+
! 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= 0.617917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3064817942 8.3397938554
2 0.3888033434 10.5798771594
3 0.5848343662 15.9141526385
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.725029835397962
@@ 1 2 -123.642708286201511
@@ 1 3 -123.446677263380124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0609 %
Double Excitation Contribution : 4.9391 %
||T1||/||T2|| : 4.3871
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 | | 0.965340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098396 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096051 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083530 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046685 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055549 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5556 %
Double Excitation Contribution : 4.4444 %
||T1||/||T2|| : 4.6368
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 | | 0.967986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061427 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127060 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044436 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.053002 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.053002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3412 %
Double Excitation Contribution : 82.6588 %
||T1||/||T2|| : 0.4580
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 | | 0.384673 |
| 1 1 | 5 5 | 113 | | 0.089538 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.418584 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.467428 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.418584 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.467428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.083286
Printed all double excitations greater than 0.181834
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= 0.584834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306537 8.341286
2 0.388830 10.580609
3 0.585186 15.923735
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= 0.585186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306536 8.341275
2 0.388830 10.580604
3 0.585183 15.923648
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.446328327307327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0696 %
Double Excitation Contribution : 4.9304 %
||T1||/||T2|| : 4.3912
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 | | 0.965386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098233 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095985 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083509 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046641 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055478 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5597 %
Double Excitation Contribution : 4.4403 %
||T1||/||T2|| : 4.6391
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 | | 0.968000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061393 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127010 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044432 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.052984 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.052984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4710 %
Double Excitation Contribution : 82.5290 %
||T1||/||T2|| : 0.4601
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 | | 0.386256 |
| 1 1 | 5 5 | 113 | | 0.089754 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.418104 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.467210 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.418104 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.467210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.083597
Printed all double excitations greater than 0.181691
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= 0.388830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306826 8.349164
2 0.388983 10.584761
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= 0.388983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306826 8.349160
2 0.388983 10.584759
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 -123.642528892275450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1223 %
Double Excitation Contribution : 4.8777 %
||T1||/||T2|| : 4.4160
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 | | 0.965671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097337 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095593 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083240 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046380 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055028 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5868 %
Double Excitation Contribution : 4.4132 %
||T1||/||T2|| : 4.6540
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 | | 0.968099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061155 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.126726 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044371 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.052804 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.052804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042015
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306938 8.352211
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306938 8.352208
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.724573631184171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1413 %
Double Excitation Contribution : 4.8587 %
||T1||/||T2|| : 4.4251
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 | | 0.965773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097006 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095448 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083161 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046281 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.054863 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.054863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044085
--------------------------
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= 0.569837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2812580603 7.6534211407
2 0.3401472339 9.2558770708
3 0.5687643357 15.4768648630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.750253569310189
@@ 1 2 -123.691364395656578
@@ 1 3 -123.462747293925972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.1295 % / 0.8479 %
||T1||/||T2|| : 10.0650
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 | | 0.967123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044391 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039518 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026448 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.0503 % / 0.6079 %
||T1||/||T2|| : 12.2860
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 | | 0.979594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040630 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024277 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019368 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023747 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019967 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9880 %
Double Excitation Contribution (+/-): 0.0994 % / 0.9126 %
||T1||/||T2|| : 9.8900
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 | | 0.971679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022740 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.051864 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.036843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020120
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= 0.568764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281259 7.653443
2 0.340147 9.255879
3 0.568765 15.476876
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 -123.462746866771170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.1295 % / 0.8479 %
||T1||/||T2|| : 10.0650
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 | | 0.967123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044391 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039518 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026448 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.0503 % / 0.6079 %
||T1||/||T2|| : 12.2860
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 | | 0.979593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040630 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024277 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019368 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023747 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019967 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9880 %
Double Excitation Contribution (+/-): 0.0994 % / 0.9126 %
||T1||/||T2|| : 9.8900
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 | | 0.971679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022740 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.051864 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.036843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020120
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= 0.340147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281557 7.661560
2 0.340233 9.258207
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.691278758866119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.1282 % / 0.8395 %
||T1||/||T2|| : 10.1163
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 | | 0.967127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044135 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039372 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026227 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3472 %
Double Excitation Contribution (+/-): 0.0497 % / 0.6031 %
||T1||/||T2|| : 12.3367
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 | | 0.979482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040411 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024239 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019300 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023751 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019862 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016159
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281626 7.663436
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.749885542377214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0342 %
Double Excitation Contribution (+/-): 0.1279 % / 0.8379 %
||T1||/||T2|| : 10.1262
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 | | 0.967131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044088 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026188 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019655
*******************************************************************************
--------------------------
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= 0.681935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788192634 7.5870581021
2 0.4511876459 12.2774403843
3 0.6406516942 17.4330193943
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.752692366181250
@@ 2 2 -123.580323983669402
@@ 2 3 -123.390859935450152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9799 %
Double Excitation Contribution : 6.0201 %
||T1||/||T2|| : 3.9511
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 | | 0.959879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107662 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.115070 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193886
Printed all double excitations greater than 0.049072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3527 %
Double Excitation Contribution : 6.6473 %
||T1||/||T2|| : 3.7475
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 | | 0.949466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084285 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.150031 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072421 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5897 %
Double Excitation Contribution : 88.4103 %
||T1||/||T2|| : 0.3621
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 | | 0.144745 |
| 2 1 | 1 5 | 61 | | 0.074696 |
| 2 1 | 3 5 | 63 | | -0.295318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.672736 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.068087
Printed all double excitations greater than 0.188054
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= 0.640652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278872 7.588502
2 0.451248 12.279073
3 0.641258 17.449510
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= 0.641258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278872 7.588483
2 0.451247 12.279051
3 0.641249 17.449274
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.390262600037815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9901 %
Double Excitation Contribution : 6.0099 %
||T1||/||T2|| : 3.9546
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 | | 0.959933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107464 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114997 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193897
Printed all double excitations greater than 0.049030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3680 %
Double Excitation Contribution : 6.6320 %
||T1||/||T2|| : 3.7521
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 | | 0.949546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084013 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.149819 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072353 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6928 %
Double Excitation Contribution : 88.3072 %
||T1||/||T2|| : 0.3639
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 | | 0.145062 |
| 2 1 | 1 5 | 61 | | 0.074663 |
| 2 1 | 3 5 | 63 | | -0.296875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.671723 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.068390
Printed all double excitations greater than 0.187944
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= 0.451247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279097 7.594622
2 0.451501 12.285977
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= 0.451501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279097 7.594615
2 0.451501 12.285969
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 -123.580010553466579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0348 %
Double Excitation Contribution : 5.9652 %
||T1||/||T2|| : 3.9704
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 | | 0.960175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106651 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114687 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4376 %
Double Excitation Contribution : 6.5624 %
||T1||/||T2|| : 3.7734
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 | | 0.949903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.082870 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.148859 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.071870 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051235
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279282 7.599652
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279282 7.599648
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 -123.752229705342415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0693 %
Double Excitation Contribution : 5.9307 %
||T1||/||T2|| : 3.9827
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 | | 0.960364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106016 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114460 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193979
Printed all double excitations greater than 0.048706
*******************************************************************************
--------------------------
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= 0.680890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2028258164 5.5191712166
2 0.3989536077 10.8560799003
3 0.6358545054 17.3024812491
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.828685813244562
@@ 2 2 -123.632558021929981
@@ 2 3 -123.395657124163876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3803 %
Double Excitation Contribution (+/-): 0.0648 % / 0.5550 %
||T1||/||T2|| : 12.6632
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 | | 0.888764 |
| 2 1 | 2 5 | 62 | | -0.447307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028448 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032884 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9264 %
||T1||/||T2|| : 9.8535
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 | | 0.438288 |
| 2 1 | 2 5 | 62 | | 0.885389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026684 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022529 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044395 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037648 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032280 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7085 %
Double Excitation Contribution (+/-): 0.3634 % / 87.9281 %
||T1||/||T2|| : 0.3642
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 | | -0.298816 |
| 2 1 | 1 5 | 61 | | 0.078047 |
| 2 1 | 2 5 | 62 | | -0.079771 |
| 2 1 | 3 5 | 63 | | 0.098138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.726717 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.190797 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.068435
Printed all double excitations greater than 0.187927
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= 0.635855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202864 5.520220
2 0.398995 10.857199
3 0.636567 17.321861
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= 0.636567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202864 5.520209
2 0.398994 10.857191
3 0.636557 17.321589
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 -123.394954940236502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.0647 % / 0.5541 %
||T1||/||T2|| : 12.6735
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 | | 0.888759 |
| 2 1 | 2 5 | 62 | | -0.447328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028395 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032863 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9823 %
Double Excitation Contribution (+/-): 0.0928 % / 0.9249 %
||T1||/||T2|| : 9.8621
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 | | 0.438282 |
| 2 1 | 2 5 | 62 | | 0.885404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026657 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022525 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044341 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037635 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032264 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8156 %
Double Excitation Contribution (+/-): 0.3626 % / 87.8218 %
||T1||/||T2|| : 0.3660
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 | | -0.300062 |
| 2 1 | 1 5 | 61 | | 0.078287 |
| 2 1 | 2 5 | 62 | | -0.079890 |
| 2 1 | 3 5 | 63 | | 0.099057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.725648 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.191041 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.068748
Printed all double excitations greater than 0.187813
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= 0.398994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203052 5.525314
2 0.399199 10.862749
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= 0.399199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203051 5.525311
2 0.399199 10.862747
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 -123.632313008161105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3864 %
Double Excitation Contribution (+/-): 0.0642 % / 0.5494 %
||T1||/||T2|| : 12.7264
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 | | 0.888729 |
| 2 1 | 2 5 | 62 | | -0.447451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028164 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032747 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9919 %
Double Excitation Contribution (+/-): 0.0918 % / 0.9164 %
||T1||/||T2|| : 9.9092
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 | | 0.438283 |
| 2 1 | 2 5 | 62 | | 0.885461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026506 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022449 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044076 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037541 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032192 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020081
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203190 5.529091
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203190 5.529089
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 -123.828321326169345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.0639 % / 0.5461 %
||T1||/||T2|| : 12.7648
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 | | 0.888736 |
| 2 1 | 2 5 | 62 | | -0.447486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028000 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032665 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
*******************************************************************************
--------------------------
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= 0.681935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788192634 7.5870581021
2 0.4511876459 12.2774403843
3 0.6406516942 17.4330193943
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.752692366181236
@@ 3 2 -123.580323983669402
@@ 3 3 -123.390859935450166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9799 %
Double Excitation Contribution : 6.0201 %
||T1||/||T2|| : 3.9511
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 | | 0.959879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107662 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.115070 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193886
Printed all double excitations greater than 0.049072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3527 %
Double Excitation Contribution : 6.6473 %
||T1||/||T2|| : 3.7475
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 | | 0.949466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084285 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.150031 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072421 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5897 %
Double Excitation Contribution : 88.4103 %
||T1||/||T2|| : 0.3621
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 | | 0.144745 |
| 3 1 | 1 5 | 61 | | 0.074696 |
| 3 1 | 3 5 | 63 | | -0.295318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.672736 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.068087
Printed all double excitations greater than 0.188054
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= 0.640652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278872 7.588502
2 0.451248 12.279073
3 0.641258 17.449510
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= 0.641258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278872 7.588483
2 0.451247 12.279051
3 0.641249 17.449274
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.390262600037815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9901 %
Double Excitation Contribution : 6.0099 %
||T1||/||T2|| : 3.9546
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 | | 0.959933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107464 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114997 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193897
Printed all double excitations greater than 0.049030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3680 %
Double Excitation Contribution : 6.6320 %
||T1||/||T2|| : 3.7521
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 | | 0.949546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084013 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.149819 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072353 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6928 %
Double Excitation Contribution : 88.3072 %
||T1||/||T2|| : 0.3639
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 | | 0.145062 |
| 3 1 | 1 5 | 61 | | 0.074663 |
| 3 1 | 3 5 | 63 | | -0.296875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.671723 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.068390
Printed all double excitations greater than 0.187944
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= 0.451247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279097 7.594622
2 0.451501 12.285977
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= 0.451501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279097 7.594615
2 0.451501 12.285969
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 -123.580010553466593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0348 %
Double Excitation Contribution : 5.9652 %
||T1||/||T2|| : 3.9704
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 | | 0.960175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106651 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114687 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4376 %
Double Excitation Contribution : 6.5624 %
||T1||/||T2|| : 3.7734
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 | | 0.949903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.082870 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.148859 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.071870 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051235
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279282 7.599652
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279282 7.599648
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 -123.752229705342415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0693 %
Double Excitation Contribution : 5.9307 %
||T1||/||T2|| : 3.9827
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 | | 0.960364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106016 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114460 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193979
Printed all double excitations greater than 0.048706
*******************************************************************************
--------------------------
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= 0.680890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2028258164 5.5191712166
2 0.3989536077 10.8560799003
3 0.6358545054 17.3024812491
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.828685813244562
@@ 3 2 -123.632558021929981
@@ 3 3 -123.395657124163861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3803 %
Double Excitation Contribution (+/-): 0.0648 % / 0.5550 %
||T1||/||T2|| : 12.6632
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 | | 0.888764 |
| 3 1 | 2 5 | 62 | | -0.447307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028448 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032884 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9264 %
||T1||/||T2|| : 9.8535
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 | | 0.438288 |
| 3 1 | 2 5 | 62 | | 0.885389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026684 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022529 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022314 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044395 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037648 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7085 %
Double Excitation Contribution (+/-): 0.3634 % / 87.9281 %
||T1||/||T2|| : 0.3642
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 | | -0.298816 |
| 3 1 | 1 5 | 61 | | 0.078047 |
| 3 1 | 2 5 | 62 | | -0.079771 |
| 3 1 | 3 5 | 63 | | 0.098138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.726717 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.190797 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.068435
Printed all double excitations greater than 0.187927
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= 0.635855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202864 5.520220
2 0.398995 10.857199
3 0.636567 17.321861
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= 0.636567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202864 5.520209
2 0.398994 10.857191
3 0.636557 17.321589
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 -123.394954940236502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.0647 % / 0.5541 %
||T1||/||T2|| : 12.6735
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 | | 0.888759 |
| 3 1 | 2 5 | 62 | | -0.447328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028395 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032863 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9823 %
Double Excitation Contribution (+/-): 0.0928 % / 0.9249 %
||T1||/||T2|| : 9.8621
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 | | 0.438282 |
| 3 1 | 2 5 | 62 | | 0.885404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026657 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022525 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022277 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044341 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037635 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8156 %
Double Excitation Contribution (+/-): 0.3626 % / 87.8218 %
||T1||/||T2|| : 0.3660
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 | | -0.300062 |
| 3 1 | 1 5 | 61 | | 0.078287 |
| 3 1 | 2 5 | 62 | | -0.079890 |
| 3 1 | 3 5 | 63 | | 0.099057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.725648 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.191041 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.068748
Printed all double excitations greater than 0.187813
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= 0.398994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203052 5.525314
2 0.399199 10.862749
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= 0.399199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203051 5.525311
2 0.399199 10.862747
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 -123.632313008161105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3864 %
Double Excitation Contribution (+/-): 0.0642 % / 0.5494 %
||T1||/||T2|| : 12.7264
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 | | 0.888729 |
| 3 1 | 2 5 | 62 | | -0.447451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028164 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032747 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9919 %
Double Excitation Contribution (+/-): 0.0918 % / 0.9164 %
||T1||/||T2|| : 9.9092
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 | | 0.438283 |
| 3 1 | 2 5 | 62 | | 0.885461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026506 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022449 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022053 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044076 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037541 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020081
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203190 5.529091
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203190 5.529089
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 -123.828321326169345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.0639 % / 0.5461 %
||T1||/||T2|| : 12.7648
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 | | 0.888736 |
| 3 1 | 2 5 | 62 | | -0.447486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028000 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032665 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
*******************************************************************************
--------------------------
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= 0.727090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5198089729 14.1447216763
2 0.6471175772 17.6089650231
3 0.6982986705 19.0016734176
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.511702656742202
@@ 4 2 -123.384394052369927
@@ 4 3 -123.333212959052773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7470 %
Double Excitation Contribution : 66.2530 %
||T1||/||T2|| : 0.7137
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 | | 0.570022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.576211 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.377276 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.377276 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.116184
Printed all double excitations greater than 0.162792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9532 %
Double Excitation Contribution : 38.0468 %
||T1||/||T2|| : 1.2761
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 | | 0.764742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.473722 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213527 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213527 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.157421
Printed all double excitations greater than 0.123364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2355 %
Double Excitation Contribution : 90.7645 %
||T1||/||T2|| : 0.3190
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 | | 0.211535 |
| 3 2 | 1 1 | 31 | | -0.211535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.658278 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.658278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.060780
Printed all double excitations greater than 0.190541
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= 0.698299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520048 14.151239
2 0.647271 17.613133
3 0.698576 19.009230
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= 0.698576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520046 14.151178
2 0.647269 17.613094
3 0.698574 19.009159
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.332937864373079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8657 %
Double Excitation Contribution : 66.1343 %
||T1||/||T2|| : 0.7156
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 | | 0.571077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.575432 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.377066 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.377066 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.116389
Printed all double excitations greater than 0.162646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.8790 %
Double Excitation Contribution : 38.1210 %
||T1||/||T2|| : 1.2741
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 | | 0.764161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.474030 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214195 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214195 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.157326
Printed all double excitations greater than 0.123484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3339 %
Double Excitation Contribution : 90.6661 %
||T1||/||T2|| : 0.3209
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 | | 0.212621 |
| 3 2 | 1 1 | 31 | | -0.212621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.657902 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.657902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.061103
Printed all double excitations greater than 0.190437
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= 0.647269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520460 14.162440
2 0.647533 17.620269
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= 0.647533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520458 14.162383
2 0.647532 17.620234
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.383979921427155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0742 %
Double Excitation Contribution : 65.9258 %
||T1||/||T2|| : 0.7189
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 | | 0.572918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.574080 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.376685 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.376685 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.116746
Printed all double excitations greater than 0.162389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7546 %
Double Excitation Contribution : 38.2454 %
||T1||/||T2|| : 1.2707
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 | | 0.763145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.474522 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.215344 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.215344 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.157168
Printed all double excitations greater than 0.123686
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521418 14.188499
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521411 14.188312
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.510100754585608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5712 %
Double Excitation Contribution : 65.4288 %
||T1||/||T2|| : 0.7269
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 | | 0.577239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.570957 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.375714 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.375714 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.117595
Printed all double excitations greater than 0.161776
*******************************************************************************
--------------------------
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= 0.718381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5395989620 14.6832346741
2 0.5737258911 15.6118756527
3 0.7021431947 19.1062882414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.491912667606854
@@ 4 2 -123.457785738547443
@@ 4 3 -123.329368434899806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0834 %
Double Excitation Contribution (+/-): 0.4160 % / 91.5006 %
||T1||/||T2|| : 0.2966
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 | | -0.180696 |
| 2 3 | 2 1 | 47 | | 0.084686 |
| 3 2 | 1 1 | 31 | | 0.180696 |
| 3 2 | 2 1 | 32 | | -0.084686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.698095 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435052 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.056863
Printed all double excitations greater than 0.191746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9489 %
Double Excitation Contribution (+/-): 0.0856 % / 0.9655 %
||T1||/||T2|| : 9.7026
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 | | 0.988515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028671 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028671 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039455 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039520 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0388 %
Double Excitation Contribution (+/-): 0.4483 % / 38.5130 %
||T1||/||T2|| : 1.2517
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 | | 0.516842 |
| 2 3 | 2 1 | 47 | | -0.167491 |
| 3 2 | 1 1 | 31 | | 0.516842 |
| 3 2 | 2 1 | 32 | | -0.167491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.424209 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.424208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.156255
Printed all double excitations greater than 0.124838
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= 0.702143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539797 14.688616
2 0.573733 15.612082
3 0.702267 19.109650
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= 0.702267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539795 14.688578
2 0.573733 15.612081
3 0.702266 19.109641
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.329245209092832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0916 %
Double Excitation Contribution (+/-): 0.4155 % / 91.4929 %
||T1||/||T2|| : 0.2967
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 | | -0.180787 |
| 2 3 | 2 1 | 47 | | 0.084735 |
| 3 2 | 1 1 | 31 | | 0.180787 |
| 3 2 | 2 1 | 32 | | -0.084735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.697947 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435124 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.056891
Printed all double excitations greater than 0.191738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9493 %
Double Excitation Contribution (+/-): 0.0856 % / 0.9651 %
||T1||/||T2|| : 9.7043
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 | | 0.988514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028644 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028644 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039453 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039518 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2840 %
Double Excitation Contribution (+/-): 0.4479 % / 38.2681 %
||T1||/||T2|| : 1.2581
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 | | 0.517789 |
| 2 3 | 2 1 | 47 | | -0.168155 |
| 3 2 | 1 1 | 31 | | 0.517789 |
| 3 2 | 2 1 | 32 | | -0.168155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.422809 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.422809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.156568
Printed all double excitations greater than 0.124444
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= 0.573733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541312 14.729840
2 0.573845 15.615106
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= 0.573845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541311 14.729809
2 0.573845 15.615105
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 -123.457667066031547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1871 %
Double Excitation Contribution (+/-): 0.4119 % / 91.4010 %
||T1||/||T2|| : 0.2986
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 | | -0.181809 |
| 2 3 | 2 1 | 47 | | 0.085349 |
| 3 2 | 1 1 | 31 | | 0.181809 |
| 3 2 | 2 1 | 32 | | -0.085349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696620 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435598 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.057226
Printed all double excitations greater than 0.191638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.0850 % / 0.9599 %
||T1||/||T2|| : 9.7317
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 | | 0.988537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028553 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028553 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039295 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039453 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541667 14.739510
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541663 14.739410
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.489848244467026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2039 %
Double Excitation Contribution (+/-): 0.4111 % / 91.3851 %
||T1||/||T2|| : 0.2989
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 | | -0.181995 |
| 2 3 | 2 1 | 47 | | 0.085444 |
| 3 2 | 1 1 | 31 | | 0.181995 |
| 3 2 | 2 1 | 32 | | -0.085444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696390 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435693 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.057285
Printed all double excitations greater than 0.191621
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.6677356404
Total MP2 energy: -124.0100104310
Total CC2 energy: -124.0121558278
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3097044 | 8.42748 | 67972.250 | 97.42 |
| ^1A1 | 2 | 0.3947381 | 10.74137 | 86635.002 | 98.09 |
| ^1A1 | 3 | 0.6403493 | 17.42479 | 140540.419 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2817593 | 7.66706 | 61839.025 | 99.48 |
| ^3A1 | 2 | 0.3374667 | 9.18294 | 74065.377 | 99.70 |
| ^3A1 | 3 | 0.5691425 | 15.48716 | 124912.349 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2832920 | 7.70877 | 62175.408 | 96.96 |
| ^1B1 | 2 | 0.4560644 | 12.41014 | 100094.555 | 97.53 |
| ^1B1 | 3 | 0.7449827 | 20.27201 | 163504.809 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2005411 | 5.45700 | 44013.693 | 99.69 |
| ^3B1 | 2 | 0.3998703 | 10.88102 | 87761.375 | 99.55 |
| ^3B1 | 3 | 0.7320608 | 19.92039 | 160668.781 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2832920 | 7.70877 | 62175.408 | 96.96 |
| ^1B2 | 2 | 0.4560644 | 12.41014 | 100094.555 | 97.53 |
| ^1B2 | 3 | 0.7449827 | 20.27201 | 163504.809 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2005411 | 5.45700 | 44013.693 | 99.69 |
| ^3B2 | 2 | 0.3998703 | 10.88102 | 87761.375 | 99.55 |
| ^3B2 | 3 | 0.7320608 | 19.92039 | 160668.781 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6010216 | 16.35463 | 131908.993 | 95.33 |
| ^1A2 | 2 | 0.7402298 | 20.14268 | 162461.658 | 96.08 |
| ^1A2 | 3 | 0.7411188 | 20.16687 | 162656.784 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5754256 | 15.65813 | 126291.313 | 99.65 |
| ^3A2 | 2 | 0.7254790 | 19.74129 | 159224.227 | 98.75 |
| ^3A2 | 3 | 0.7389203 | 20.10704 | 162174.256 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7024514669
2 ^1A1 -123.6174177115
3 ^1A1 -123.3718065582
1 ^3A1 -123.7303964963
2 ^3A1 -123.6746891364
3 ^3A1 -123.4430132854
1 ^1B1 -123.7288638219
2 ^1B1 -123.5560914734
3 ^1B1 -123.2671730962
1 ^3B1 -123.8116146844
2 ^3B1 -123.6122855773
3 ^3B1 -123.2800949888
1 ^1B2 -123.7288638219
2 ^1B2 -123.5560914734
3 ^1B2 -123.2671730962
1 ^3B2 -123.8116146844
2 ^3B2 -123.6122855773
3 ^3B2 -123.2800949888
1 ^1A2 -123.4111342259
2 ^1A2 -123.2719260435
3 ^1A2 -123.2710369820
1 ^3A2 -123.4367302594
2 ^3A2 -123.2866768647
3 ^3A2 -123.2732355396
Total SCF energy: -123.6677356404
Total RSTAR energy: -124.0121558278
Total CCSD energy: -124.0226761842
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3090901 | 8.41077 | 67837.440 | 95.81 |
| ^1A1 | 2 | 0.3904412 | 10.62445 | 85691.936 | 96.01 |
| ^1A1 | 3 | 0.6179168 | 16.81437 | 135617.054 | 47.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2832941 | 7.70883 | 62175.871 | 99.16 |
| ^3A1 | 2 | 0.3400695 | 9.25376 | 74636.635 | 99.42 |
| ^3A1 | 3 | 0.5698374 | 15.50607 | 125064.862 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2806968 | 7.63815 | 61605.832 | 94.69 |
| ^1B1 | 2 | 0.4531169 | 12.32994 | 99447.670 | 94.45 |
| ^1B1 | 3 | 0.6819351 | 18.55640 | 149667.445 | 24.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2031014 | 5.52667 | 44575.613 | 99.46 |
| ^3B1 | 2 | 0.3998630 | 10.88083 | 87759.784 | 99.12 |
| ^3B1 | 3 | 0.6808898 | 18.52795 | 149438.035 | 23.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2806968 | 7.63815 | 61605.832 | 94.69 |
| ^1B2 | 2 | 0.4531169 | 12.32994 | 99447.670 | 94.45 |
| ^1B2 | 3 | 0.6819351 | 18.55640 | 149667.445 | 24.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2031014 | 5.52667 | 44575.613 | 99.46 |
| ^3B2 | 2 | 0.3998630 | 10.88083 | 87759.784 | 99.12 |
| ^3B2 | 3 | 0.6808898 | 18.52795 | 149438.035 | 23.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5449678 | 14.82933 | 119606.611 | 50.01 |
| ^1A2 | 2 | 0.6653217 | 18.10433 | 146021.242 | 51.95 |
| ^1A2 | 3 | 0.7270897 | 19.78512 | 159577.742 | 45.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5746945 | 15.63823 | 126130.869 | 99.12 |
| ^3A2 | 2 | 0.5821793 | 15.84190 | 127773.588 | 12.85 |
| ^3A2 | 3 | 0.7183807 | 19.54813 | 157666.345 | 93.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7135860624
2 ^1A1 -123.6322349906
3 ^1A1 -123.4047594131
1 ^3A1 -123.7393820667
2 ^3A1 -123.6826066497
3 ^3A1 -123.4528387408
1 ^1B1 -123.7419793579
2 ^1B1 -123.5695592549
3 ^1B1 -123.3407411220
1 ^3B1 -123.8195747435
2 ^3B1 -123.6228131833
3 ^3B1 -123.3417863892
1 ^1B2 -123.7419793579
2 ^1B2 -123.5695592549
3 ^1B2 -123.3407411220
1 ^3B2 -123.8195747435
2 ^3B2 -123.6228131833
3 ^3B2 -123.3417863892
1 ^1A2 -123.4777083617
2 ^1A2 -123.3573544439
3 ^1A2 -123.2955864852
1 ^3A2 -123.4479816555
2 ^3A2 -123.4404968751
3 ^3A2 -123.3042954515
Total SCF energy: -123.6677356404
Total RSTAR energy: -124.0226761842
Total CC3 energy: -124.0315116296
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3069380 | 8.35221 | 67365.103 | 95.14 |
| ^1A1 | 2 | 0.3889827 | 10.58476 | 85371.842 | 95.59 |
| ^1A1 | 3 | 0.5851833 | 15.92365 | 128432.888 | 17.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2816261 | 7.66344 | 61809.781 | 99.03 |
| ^3A1 | 2 | 0.3402329 | 9.25821 | 74672.483 | 99.35 |
| ^3A1 | 3 | 0.5687648 | 15.47688 | 124829.436 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2792819 | 7.59965 | 61295.297 | 94.07 |
| ^1B1 | 2 | 0.4515011 | 12.28597 | 99093.031 | 93.44 |
| ^1B1 | 3 | 0.6412490 | 17.44927 | 140737.893 | 11.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2031903 | 5.52909 | 44595.117 | 99.39 |
| ^3B1 | 2 | 0.3991986 | 10.86275 | 87613.969 | 98.99 |
| ^3B1 | 3 | 0.6365567 | 17.32159 | 139708.043 | 11.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2792819 | 7.59965 | 61295.297 | 94.07 |
| ^1B2 | 2 | 0.4515011 | 12.28597 | 99093.031 | 93.44 |
| ^1B2 | 3 | 0.6412490 | 17.44927 | 140737.893 | 11.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2031903 | 5.52909 | 44595.117 | 99.39 |
| ^3B2 | 2 | 0.3991986 | 10.86275 | 87613.969 | 98.99 |
| ^3B2 | 3 | 0.6365567 | 17.32159 | 139708.043 | 11.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5214109 | 14.18831 | 114436.459 | 34.57 |
| ^1A2 | 2 | 0.6475317 | 17.62023 | 142116.782 | 61.75 |
| ^1A2 | 3 | 0.6985738 | 19.00916 | 153319.218 | 9.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5416634 | 14.73941 | 118881.371 | 8.20 |
| ^3A2 | 2 | 0.5738446 | 15.61510 | 125944.323 | 98.96 |
| ^3A2 | 3 | 0.7022664 | 19.10964 | 154129.662 | 61.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7245736312
2 ^1A1 -123.6425288923
3 ^1A1 -123.4463283273
1 ^3A1 -123.7498855424
2 ^3A1 -123.6912787589
3 ^3A1 -123.4627468668
1 ^1B1 -123.7522297053
2 ^1B1 -123.5800105535
3 ^1B1 -123.3902626000
1 ^3B1 -123.8283213262
2 ^3B1 -123.6323130082
3 ^3B1 -123.3949549402
1 ^1B2 -123.7522297053
2 ^1B2 -123.5800105535
3 ^1B2 -123.3902626000
1 ^3B2 -123.8283213262
2 ^3B2 -123.6323130082
3 ^3B2 -123.3949549402
1 ^1A2 -123.5101007546
2 ^1A2 -123.3839799214
3 ^1A2 -123.3329378644
1 ^3A2 -123.4898482445
2 ^3A2 -123.4576670660
3 ^3A2 -123.3292452091
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25445.331 2585.430
Date and time (Linux) : Wed Oct 9 16:24:09 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 4 minutes 6 seconds
Total wall time used in DALTON: 43 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 16:24:09 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink