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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:21:17 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
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-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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
----------------------------
3 : 0.00000000 0.00000000 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
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 0.69661770 1.77062547 5.90617082
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.95 seconds
Total CPU time used in HERMIT: 2.19 seconds
Total wall time used in HERMIT: 0.56 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: 4 1 1 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
-2.570353 -0.508791 -0.154799 -0.070057
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.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 4
@ 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 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.85 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -7.61514715273 1.35D+00 -7.62D+00 2 0 0 0
Virial theorem: -V/T = 1.844542
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.67023092664 2.30D-01 -5.51D-02 2 0 0 0
Virial theorem: -V/T = 1.886427
@ MULPOP Li 0.16; H -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.67733623797 7.12D-02 -7.11D-03 2 0 0 0
Virial theorem: -V/T = 1.890951
@ MULPOP Li 0.18; H -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.67920414147 2.85D-02 -1.87D-03 2 0 0 0
Virial theorem: -V/T = 1.892421
@ MULPOP Li 0.23; H -0.23;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.67973083789 6.43D-03 -5.27D-04 2 0 0 0
Virial theorem: -V/T = 1.893008
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.67976576768 9.72D-04 -3.49D-05 2 0 0 0
Virial theorem: -V/T = 1.893067
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 7 -7.67976648292 1.24D-04 -7.15D-07 2 0 0 0
Virial theorem: -V/T = 1.893092
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 8 -7.67976648792 1.75D-05 -5.00D-09 2 0 0 0
Virial theorem: -V/T = 1.893091
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 9 -7.67976648802 2.14D-06 -9.33D-11 2 0 0 0
Virial theorem: -V/T = 1.893091
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 10 -7.67976648802 5.35D-07 -1.60D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.679766488018 5.35D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.51436076 -0.30581009 0.00061896 0.04896114 0.05766979
0.14713637 0.17205055 0.18148982 0.18500371 0.35721590
0.39289910 0.44677582 0.46217687 0.46616547 0.50908019
0.69109367 0.80766825 0.93398469 1.00133886 1.02545625
1.16529325 1.23376072
2 B1 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938
0.49622598 0.50596104 0.61620085 0.97790566 1.18485830
1.25063092 1.25434609 1.27938162 1.35760255 1.78839161
2.01085927 2.85764115 3.63373177 4.43703656 5.52076170
3 B2 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938
0.49622598 0.50596104 0.61620085 0.97790566 1.18485830
1.25063092 1.25434609 1.27938162 1.35760255 1.78839161
2.01085927 2.85764115 3.63373177 4.43703656 5.52076170
4 A2 0.17205055 0.46217687 0.50908019 1.00133886 1.23376072
1.25448324 1.32679083 1.97292134 3.14377495 6.34273007
8.89672253
E(LUMO) : 0.00061896 au (symmetry 1)
- E(HOMO) : -0.30581009 au (symmetry 1)
------------------------------------------
gap : 0.30642905 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.470 0.422
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.679766488018
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.822623630876
@ Final gradient norm: 0.000000534791
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9899 0.0193 0.0013 -0.0096 0.0376 0.0259 -0.0000
2 Li :s 0.0046 0.4314 0.0457 0.0327 -0.0244 -0.0482 -0.0000
3 Li :s 0.0462 -0.0222 12.9920 -13.0263 40.6426 -44.5512 -0.0000
4 Li :s 0.0664 0.3927 -20.7793 34.0087 -63.0533 81.0437 0.0000
5 Li :s -0.0021 0.0117 2.7068 -3.8987 5.7304 -5.0538 -0.0000
6 Li :pz 0.0175 0.1782 -0.0571 0.0313 0.0549 -0.0066 -0.0000
7 Li :pz 0.0035 0.0539 -0.1664 2.5660 0.6130 6.3695 0.0000
8 Li :pz -0.0004 0.0533 0.2305 1.5437 1.9600 0.8206 -0.0000
9 Li :pz 0.0000 0.0021 -0.5605 -1.3878 -1.0529 -0.5964 0.0000
10 Li :dxx -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 0.4121
11 Li :dyy -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 -0.4121
12 Li :dzz 0.0012 0.0057 -0.0747 0.0638 -0.2453 0.4712 0.0000
13 Li :dxx -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 -1.8452
14 Li :dyy -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 1.8452
15 Li :dzz -0.0151 0.0056 0.4037 -0.3600 1.3117 -2.2251 -0.0000
16 Li :dxx -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 0.9115
17 Li :dyy -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 -0.9115
18 Li :dzz -0.0110 -0.0286 2.5249 -3.3997 7.4862 -11.0420 -0.0000
19 Li :fxxz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 0.0142
20 Li :fyyz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 -0.0142
21 Li :fzzz 0.0002 0.0103 0.0250 -0.0747 0.0527 -0.3172 -0.0000
22 Li :fxxz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 -0.0414
23 Li :fyyz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 0.0414
24 Li :fzzz -0.0011 0.0060 0.1076 -0.0849 0.2510 -1.1285 -0.0000
25 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 0.1403
26 Li :g500 0.0010 -0.0004 -0.0148 -0.0033 -0.0239 0.1147 -0.0000
27 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 0.1407
28 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 -0.1403
29 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 -0.1407
30 Li :g500 0.0001 -0.0004 -0.0122 0.0126 -0.0525 0.0560 0.0000
31 H :s 0.2250 0.9108 -0.1427 0.1378 0.1674 -0.1535 0.0000
32 H :s -0.0532 -0.0264 0.0718 -0.0296 0.1327 -0.4439 -0.0000
33 H :s -0.1218 -0.1276 0.3667 -1.3936 0.4381 -6.5584 -0.0000
34 H :s -0.0514 -0.0497 -2.5823 -4.5668 -8.1863 11.9615 0.0000
35 H :pz -0.0183 -0.0022 0.0100 -0.0458 0.0034 -0.1417 -0.0000
36 H :pz 0.0386 -0.0079 -0.0367 0.1775 -0.0282 0.5881 0.0000
37 H :pz 0.0067 -0.0112 -0.1108 0.1889 -0.2516 1.0088 0.0000
41 H :dxx -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 -0.0012
42 H :dyy -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 0.0012
43 H :dzz -0.0063 0.0003 0.0124 -0.0104 0.0272 -0.0719 -0.0000
44 H :fxxz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 -0.0002
45 H :fyyz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 0.0002
46 H :fzzz -0.0042 -0.0007 0.0032 -0.0162 0.0011 -0.0502 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0892 -0.0018 0.0911 0.1430 -0.0867
2 Li :s 0.3013 -0.0147 0.3424 0.3744 0.0053
3 Li :s 52.2007 -46.6262 -92.8469 12.3881 -25.2368
4 Li :s -91.6632 37.6555 142.2298 30.3549 43.3887
5 Li :s 6.0381 -1.4735 -5.8800 -2.1845 -2.4200
6 Li :pz -0.0560 0.1041 0.0233 0.0964 -0.0403
7 Li :pz 0.2009 -4.1430 13.3833 2.2903 -8.2239
8 Li :pz 0.1493 -5.7474 -2.5012 4.5757 -0.1147
9 Li :pz -0.1164 1.4155 0.1449 -0.6886 0.1939
10 Li :dxx 0.0874 0.0583 -0.6754 0.0562 -0.2559
11 Li :dyy 0.0874 0.0583 -0.6754 0.0562 -0.2559
12 Li :dzz -0.1205 0.6857 2.3798 -2.4561 -0.5878
13 Li :dxx -0.4190 -1.0421 -4.9454 1.1216 4.5960
14 Li :dyy -0.4190 -1.0421 -4.9454 1.1216 4.5960
15 Li :dzz 1.0463 -3.0698 -10.2876 9.5136 1.5353
16 Li :dxx 10.8779 -4.7534 -18.8444 -2.9176 -5.4044
17 Li :dyy 10.8779 -4.7534 -18.8444 -2.9176 -5.4044
18 Li :dzz 9.8812 -6.9581 -21.4654 -1.4283 -3.4916
19 Li :fxxz -0.0236 -0.1587 -1.2371 0.2171 0.5688
20 Li :fyyz -0.0236 -0.1587 -1.2371 0.2171 0.5688
21 Li :fzzz 0.0246 -0.0203 -0.7161 -0.0661 0.2828
22 Li :fxxz -0.1875 -0.4490 -3.1322 1.4563 1.4818
23 Li :fyyz -0.1875 -0.4490 -3.1322 1.4563 1.4818
24 Li :fzzz -0.1564 -0.8048 -3.4999 1.5738 1.6038
25 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851
26 Li :g500 0.0868 0.0635 -0.0597 0.0547 -0.3703
27 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044
28 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851
29 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044
30 Li :g500 -0.0466 0.1498 0.5067 -0.6955 -0.0459
31 H :s 0.0010 0.2399 0.2081 0.2872 -0.3421
32 H :s 0.0286 -0.3052 -0.8587 -0.3276 0.4327
33 H :s -1.0282 -1.1981 -19.6908 8.4865 9.3820
34 H :s 2.5025 33.5372 54.0397 -48.6470 -17.4251
35 H :pz 0.0024 0.0404 -0.2451 -0.0946 0.1444
36 H :pz -0.0053 -0.1445 1.0716 0.3005 -0.5899
37 H :pz -0.1706 0.3271 2.6332 -0.0519 -0.7853
41 H :dxx 0.0107 -0.0581 -0.0782 -0.0799 0.0379
42 H :dyy 0.0107 -0.0581 -0.0782 -0.0799 0.0379
43 H :dzz 0.0266 -0.0350 -0.1263 -0.1168 0.0277
44 H :fxxz 0.0008 0.0173 -0.0813 -0.0375 0.0480
45 H :fyyz 0.0008 0.0173 -0.0813 -0.0375 0.0480
46 H :fzzz -0.0001 0.0155 -0.0855 -0.0336 0.0525
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255
2 Li :px -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105
3 Li :px -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120
4 Li :px 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134
5 Li :dxz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 -0.0000 -1.4815
6 Li :dxz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761
7 Li :dxz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285
8 Li :fxxx 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415
9 Li :fxyy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415
10 Li :fxzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 -0.0000 -0.3292
11 Li :fxxx 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320
12 Li :fxyy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320
13 Li :fxzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757
14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179
15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179
16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066
17 H :px 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540
18 H :px -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736
19 H :px 0.4463 0.8952 0.6924 2.4757 -1.2602 0.0000 0.5757
21 H :dxz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509
22 H :fxxx 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319
23 H :fxyy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319
24 H :fxzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304
Orbital 8 9 10
1 Li :px 0.3124 -0.0599 -0.2544
2 Li :px 10.6895 6.1959 19.0512
3 Li :px 2.9924 0.3719 1.6844
4 Li :px -0.7408 -0.0630 -0.3556
5 Li :dxz 2.6440 4.5652 4.6497
6 Li :dxz -2.3783 -12.9441 -2.3005
7 Li :dxz 0.1679 1.5209 0.0482
8 Li :fxxx -0.5072 -0.3307 -1.1487
9 Li :fxyy -0.5072 -0.3307 -1.1487
10 Li :fxzz 0.7112 0.2458 1.4592
11 Li :fxxx -1.4177 -0.5593 -1.7503
12 Li :fxyy -1.4177 -0.5593 -1.7503
13 Li :fxzz -1.5013 -0.4997 -2.0094
14 Li :g500 0.2777 1.2523 0.1432
15 Li :g500 0.2777 1.2523 0.1432
16 Li :g500 0.5588 1.4430 1.0594
17 H :px -0.0758 -0.2290 0.3759
18 H :px 0.3036 0.9204 -1.4882
19 H :px -5.7481 -3.6528 -10.2318
20 H :dxz -0.0231 -0.0014 -0.0164
21 H :dxz 0.2320 0.0520 0.3311
22 H :fxxx -0.0305 -0.0842 0.1382
23 H :fxyy -0.0305 -0.0842 0.1382
24 H :fxzz -0.0342 -0.0867 0.1250
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255
2 Li :py -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105
3 Li :py -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120
4 Li :py 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134
5 Li :dyz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 0.0000 -1.4815
6 Li :dyz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761
7 Li :dyz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285
8 Li :fxxy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415
9 Li :fyyy 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415
10 Li :fyzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292
11 Li :fxxy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320
12 Li :fyyy 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320
13 Li :fyzz 0.1056 0.2247 0.2057 0.6610 0.3814 -0.0000 0.8757
14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179
15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179
16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 0.0000 -0.4066
17 H :py 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540
18 H :py -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736
19 H :py 0.4463 0.8952 0.6924 2.4757 -1.2602 -0.0000 0.5757
21 H :dyz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 0.0000 -0.0509
22 H :fxxy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319
23 H :fyyy 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319
24 H :fyzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304
Orbital 8 9 10
1 Li :py 0.3124 -0.0599 -0.2544
2 Li :py 10.6895 6.1959 19.0512
3 Li :py 2.9924 0.3719 1.6844
4 Li :py -0.7408 -0.0630 -0.3556
5 Li :dyz 2.6440 4.5652 4.6497
6 Li :dyz -2.3783 -12.9441 -2.3005
7 Li :dyz 0.1679 1.5209 0.0482
8 Li :fxxy -0.5072 -0.3307 -1.1487
9 Li :fyyy -0.5072 -0.3307 -1.1487
10 Li :fyzz 0.7112 0.2458 1.4592
11 Li :fxxy -1.4177 -0.5593 -1.7503
12 Li :fyyy -1.4177 -0.5593 -1.7503
13 Li :fyzz -1.5013 -0.4997 -2.0094
14 Li :g500 0.2777 1.2523 0.1432
15 Li :g500 0.2777 1.2523 0.1432
16 Li :g500 0.5588 1.4430 1.0594
17 H :py -0.0758 -0.2290 0.3759
18 H :py 0.3036 0.9204 -1.4882
19 H :py -5.7481 -3.6528 -10.2318
20 H :dyz -0.0231 -0.0014 -0.0164
21 H :dyz 0.2320 0.0520 0.3311
22 H :fxxy -0.0305 -0.0842 0.1382
23 H :fyyy -0.0305 -0.0842 0.1382
24 H :fyzz -0.0342 -0.0867 0.1250
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8243 -1.5925 -0.9917 3.0601 0.1394 -0.0000 0.3887
2 Li :dxy 3.6904 7.5504 4.3436 -11.5075 0.2370 0.0000 -0.6158
3 Li :dxy -1.8231 -1.5905 -0.8648 1.4385 -0.0178 -0.0000 0.0754
4 Li :fxyz -0.0284 0.2478 -0.4513 -0.1885 0.1614 -0.0000 1.7545
5 Li :fxyz 0.0829 -0.7115 1.1373 0.0987 -0.0028 -0.0000 -1.0749
6 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 0.2887 0.0454
7 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 -0.2887 0.0454
8 Li :g500 -0.2813 -0.5433 -0.3756 1.0633 0.6664 -0.0000 0.0853
9 H :dxy -0.0007 0.0085 -0.0130 -0.0027 0.0358 0.0000 0.0370
10 H :dxy 0.0024 -0.0598 0.1014 0.0437 -0.2579 -0.0000 -0.2570
11 H :fxyz 0.0003 0.0030 -0.0056 -0.0078 -0.0069 0.0000 0.0101
Orbital 8 9 10
1 Li :dxy -0.7877 -0.9644 0.0450
2 Li :dxy 10.0091 -1.0455 2.0777
3 Li :dxy -0.9652 0.0793 -0.1942
4 Li :fxyz 0.0202 -1.1732 0.0985
5 Li :fxyz -0.0058 0.4841 -0.0757
6 Li :g500 -1.1071 0.1861 -0.2309
7 Li :g500 -1.1071 0.1861 -0.2309
8 Li :g500 -1.1068 -0.1309 -0.2911
9 H :dxy 0.0079 -0.1637 -0.1053
10 H :dxy -0.0767 1.8762 -0.1094
11 H :fxyz 0.0159 -0.0224 1.0492
Total CPU time used in SIRIUS : 1.56 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.7465507497167891
Iter. 1: Coupled cluster CC2 energy : -7.7465463273817505
Iter. 2: Coupled cluster CC2 energy : -7.7466969168125672
Iter. 3: Coupled cluster CC2 energy : -7.7467025157288170
Iter. 4: Coupled cluster CC2 energy : -7.7466979522170698
Iter. 5: Coupled cluster CC2 energy : -7.7466991388252513
Iter. 6: Coupled cluster CC2 energy : -7.7466993501463479
Iter. 7: Coupled cluster CC2 energy : -7.7466992485879622
Iter. 8: Coupled cluster CC2 energy : -7.7466992575763873
CC2 energy converged to within 0.10D-07 is -7.746699257576
Final 2-norm of the CC vector function: 1.07132318D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total MP2 energy: -7.7465507497
Total CC2 energy: -7.7466992576
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234027054 3.3579584299
2 0.2265071414 6.1635728517
3 0.2372265643 6.4552631860
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.623296552148917
@@ 1 2 -7.520192116147708
@@ 1 3 -7.509472693274868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7015 %
Double Excitation Contribution : 3.2985 %
||T1||/||T2|| : 5.4145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.789488 |
| 1 1 | 3 2 | 47 | | -0.520684 |
| 1 1 | 6 2 | 50 | | 0.216046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055369 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.041946 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.069429 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060170 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.051260 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2468 %
Double Excitation Contribution : 4.7532 %
||T1||/||T2|| : 4.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.288913 |
| 1 1 | 2 2 | 46 | | 0.810434 |
| 1 1 | 3 2 | 47 | | -0.351103 |
| 1 1 | 6 2 | 50 | | 0.225926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.088751 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062164 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.082715 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077357 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.062030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7367 %
Double Excitation Contribution : 4.2633 %
||T1||/||T2|| : 4.7388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.496966 |
| 1 1 | 2 2 | 46 | | 0.476247 |
| 1 1 | 3 2 | 47 | | 0.627449 |
| 1 1 | 7 2 | 51 | | 0.240430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.055800 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045536 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.068121 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.043499 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.052873 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.056768 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.056004 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.041334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195690
Printed all double excitations greater than 0.041295
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1030711316 2.8047081616
2 0.2091888637 5.6923185425
3 0.2329713377 6.3394725794
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.643628126024272
@@ 1 2 -7.537510393878187
@@ 1 3 -7.513727919901248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5161 %
Double Excitation Contribution (+/-): 0.0129 % / 0.4711 %
||T1||/||T2|| : 14.3403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.750748 |
| 1 1 | 3 2 | 47 | | -0.529176 |
| 1 1 | 6 2 | 50 | | 0.200528 |
| 1 1 | 7 2 | 51 | | -0.239498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016821 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026239 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.019424 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.015665 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020959 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015053 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.015207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1992 %
Double Excitation Contribution (+/-): 0.0070 % / 0.7937 %
||T1||/||T2|| : 11.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.821857 |
| 1 1 | 4 2 | 48 | | -0.332805 |
| 1 1 | 7 2 | 51 | | 0.304483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.037368 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018865 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024093 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.028064 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028136 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.0096 % / 1.2016 %
||T1||/||T2|| : 9.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.621253 |
| 1 1 | 3 2 | 47 | | 0.691144 |
| 1 1 | 6 2 | 50 | | -0.251155 |
| 1 1 | 7 2 | 51 | | 0.203515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024042 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.048991 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033672 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036178 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026649 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025915 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.031621 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022670 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696803606 4.6172374847
2 0.2514930497 6.8434740019
3 0.3033701976 8.2551230061
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.577018896992000
@@ 2 2 -7.495206207862411
@@ 2 3 -7.443329059926755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6301 %
Double Excitation Contribution : 4.3699 %
||T1||/||T2|| : 4.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.704472 |
| 2 1 | 2 2 | 26 | | -0.620372 |
| 2 1 | 4 2 | 28 | | 0.216657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061279 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047004 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.042956 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065545 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.054454 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047822 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050319 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2894 %
Double Excitation Contribution : 4.7106 %
||T1||/||T2|| : 4.4976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.665263 |
| 2 1 | 2 2 | 26 | | 0.644450 |
| 2 1 | 4 2 | 28 | | -0.298439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065383 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.063472 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.072545 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.064053 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054927 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047267 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.051661 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.049439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5550 %
Double Excitation Contribution : 4.4450 %
||T1||/||T2|| : 4.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.955122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.064430 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065966 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.045018 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.083819 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086166 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.045944 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.069413 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.045462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042166
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423262454 3.8728941471
2 0.2432926177 6.6203288954
3 0.2950406363 8.0284641128
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.604373012161662
@@ 2 2 -7.503406639887634
@@ 2 3 -7.451658621243206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4994 %
Double Excitation Contribution (+/-): 0.0097 % / 0.4908 %
||T1||/||T2|| : 14.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.585735 |
| 2 1 | 2 2 | 26 | | 0.664893 |
| 2 1 | 3 2 | 27 | | 0.262975 |
| 2 1 | 4 2 | 28 | | -0.336546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016510 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015580 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020680 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019199 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017681 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017526 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015854 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.0085 % / 1.1660 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.795805 |
| 2 1 | 2 2 | 26 | | 0.470025 |
| 2 1 | 4 2 | 28 | | -0.313062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.035759 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031110 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026738 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040800 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038707 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0779 %
Double Excitation Contribution (+/-): 0.0085 % / 0.9136 %
||T1||/||T2|| : 10.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.353668 |
| 2 1 | 3 2 | 27 | | 0.909483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019764 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032640 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.024868 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023581 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034600 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.030380 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019205
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696803606 4.6172374847
2 0.2514930497 6.8434740019
3 0.3033701976 8.2551230061
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.577018896992005
@@ 3 2 -7.495206207862426
@@ 3 3 -7.443329059926748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6301 %
Double Excitation Contribution : 4.3699 %
||T1||/||T2|| : 4.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.704472 |
| 3 1 | 2 2 | 26 | | -0.620372 |
| 3 1 | 4 2 | 28 | | 0.216657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061279 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047004 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.042956 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065545 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.054454 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047822 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050319 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2894 %
Double Excitation Contribution : 4.7106 %
||T1||/||T2|| : 4.4976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.665263 |
| 3 1 | 2 2 | 26 | | 0.644450 |
| 3 1 | 4 2 | 28 | | -0.298439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065383 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.063472 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.072545 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.064053 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054927 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047267 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.051661 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.049439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5550 %
Double Excitation Contribution : 4.4450 %
||T1||/||T2|| : 4.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.955122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.064430 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065966 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.045018 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.083819 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086166 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.045944 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.069413 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.045462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423262454 3.8728941471
2 0.2432926177 6.6203288954
3 0.2950406363 8.0284641128
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.604373012161665
@@ 3 2 -7.503406639887642
@@ 3 3 -7.451658621243195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4994 %
Double Excitation Contribution (+/-): 0.0097 % / 0.4908 %
||T1||/||T2|| : 14.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.585735 |
| 3 1 | 2 2 | 26 | | 0.664893 |
| 3 1 | 3 2 | 27 | | 0.262975 |
| 3 1 | 4 2 | 28 | | -0.336546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016510 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015580 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020680 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019199 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017681 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017526 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015854 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.0085 % / 1.1660 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.795805 |
| 3 1 | 2 2 | 26 | | 0.470025 |
| 3 1 | 4 2 | 28 | | -0.313062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.035759 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031110 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026738 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040800 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038707 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0779 %
Double Excitation Contribution (+/-): 0.0085 % / 0.9136 %
||T1||/||T2|| : 10.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.353668 |
| 3 1 | 3 2 | 27 | | 0.909483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019764 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032640 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.024868 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023581 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034600 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.030380 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2982416414 8.1155678904
2 0.5537992564 15.0696443417
3 0.5783882054 15.7387436789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.448457616218666
@@ 4 2 -7.192900001155133
@@ 4 3 -7.168311052205635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2726 %
Double Excitation Contribution : 4.7274 %
||T1||/||T2|| : 4.4892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.964244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.077977 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.063774 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.054778 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.090214 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074259 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.047723 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8978 %
Double Excitation Contribution : 5.1022 %
||T1||/||T2|| : 4.3127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.833187 |
| 4 1 | 3 2 | 14 | | 0.473109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050581 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.059866 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.045913 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.065386 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056333 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.049923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4075 %
Double Excitation Contribution : 4.5925 %
||T1||/||T2|| : 4.5579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.493812 |
| 4 1 | 3 2 | 14 | | 0.838324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.049710 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.044589 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.063253 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.062197 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.042860
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2992273009 8.1423890511
2 0.5536571931 15.0657786011
3 0.5775705817 15.7164950063
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.447471956668458
@@ 4 2 -7.193042064512353
@@ 4 3 -7.169128675900785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0480 %
Double Excitation Contribution (+/-): 0.0082 % / 0.9437 %
||T1||/||T2|| : 10.2002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.982011 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034333 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.029739 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.024655 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.039703 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037098 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.021240 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1478 %
Double Excitation Contribution (+/-): 0.0090 % / 0.8432 %
||T1||/||T2|| : 10.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.805032 |
| 4 1 | 3 2 | 14 | | -0.555886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.025802 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.021261 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.030315 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025423 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.023220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1652 %
Double Excitation Contribution (+/-): 0.0085 % / 0.8263 %
||T1||/||T2|| : 10.8992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.568705 |
| 4 1 | 3 2 | 14 | | 0.812932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.019797 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023650 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.019990 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018278 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.024072 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.019864 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.027125 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.025577 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.024953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018273
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.7466992575763873
Iter. 1: Coupled cluster CCSD energy : -7.7558730152068431
Iter. 2: Coupled cluster CCSD energy : -7.7596198634880817
Iter. 3: Coupled cluster CCSD energy : -7.7596112442204364
Iter. 4: Coupled cluster CCSD energy : -7.7595901410090402
Iter. 5: Coupled cluster CCSD energy : -7.7596303167260450
Iter. 6: Coupled cluster CCSD energy : -7.7596390705701017
Iter. 7: Coupled cluster CCSD energy : -7.7596363439045630
Iter. 8: Coupled cluster CCSD energy : -7.7596369577709892
Iter. 9: Coupled cluster CCSD energy : -7.7596370551509057
Iter. 10: Coupled cluster CCSD energy : -7.7596370161641381
Iter. 11: Coupled cluster CCSD energy : -7.7596369901123419
Iter. 12: Coupled cluster CCSD energy : -7.7596370043867209
Iter. 13: Coupled cluster CCSD energy : -7.7596370197919322
Iter. 14: Coupled cluster CCSD energy : -7.7596370218485120
CCSD energy converged to within 0.10D-07 is -7.759637021849
Final 2-norm of the CC vector function: 2.69591948D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7466992576
Total CCSD energy: -7.7596370218
+--------------------------------------------+
! 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: 6609
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 0.1162344898 3.1629013604
2 0.2199777865 5.9859000653
3 0.2324333623 6.3248335247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.643402532048419
@@ 1 2 -7.539659235379333
@@ 1 3 -7.527203659551721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7015 %
Double Excitation Contribution : 8.2985 %
||T1||/||T2|| : 3.3242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.767225 |
| 1 1 | 3 2 | 47 | | -0.508982 |
| 1 1 | 6 2 | 50 | | 0.211157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077028 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.111951 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.082138 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.094955 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072621 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.061639 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5608 %
Double Excitation Contribution : 9.4392 %
||T1||/||T2|| : 3.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.222159 |
| 1 1 | 2 2 | 46 | | 0.826812 |
| 1 1 | 3 2 | 47 | | -0.284448 |
| 1 1 | 6 2 | 50 | | 0.217577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.109743 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067810 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.105399 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119719 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.099491 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.068432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.190327
Printed all double excitations greater than 0.061447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8662 %
Double Excitation Contribution : 8.1338 %
||T1||/||T2|| : 3.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.521300 |
| 1 1 | 2 2 | 46 | | 0.379195 |
| 1 1 | 3 2 | 47 | | 0.640508 |
| 1 1 | 7 2 | 51 | | 0.234644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.059487 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060357 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065040 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.082463 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066273 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.069633 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.093816 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.057040
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.1017010864 2.7674273353
2 0.2050245800 5.5790026197
3 0.2284810966 6.2172869030
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.657935935495786
@@ 1 2 -7.554612441818262
@@ 1 3 -7.531155925296080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8821 %
Double Excitation Contribution (+/-): 0.0149 % / 1.1030 %
||T1||/||T2|| : 9.4048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.756421 |
| 1 1 | 3 2 | 47 | | -0.529898 |
| 1 1 | 6 2 | 50 | | 0.203958 |
| 1 1 | 7 2 | 51 | | -0.224397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022805 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035093 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032382 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021231 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033440 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023000 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023239 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1383 %
Double Excitation Contribution (+/-): 0.0064 % / 1.8553 %
||T1||/||T2|| : 7.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.832486 |
| 1 1 | 4 2 | 48 | | -0.322992 |
| 1 1 | 7 2 | 51 | | 0.299533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.049484 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041555 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033372 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.043702 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.043915 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032080 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6903 %
Double Excitation Contribution (+/-): 0.0091 % / 2.3005 %
||T1||/||T2|| : 6.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.617365 |
| 1 1 | 3 2 | 47 | | 0.685444 |
| 1 1 | 6 2 | 50 | | -0.246490 |
| 1 1 | 7 2 | 51 | | 0.222822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064658 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035727 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053935 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040057 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037226 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031932 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030395
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1616300924 4.3981785440
2 0.2462665936 6.7012548954
3 0.2951372044 8.0310918632
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.598006929453633
@@ 2 2 -7.513370428289384
@@ 2 3 -7.464499817464337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4579 %
Double Excitation Contribution : 9.5421 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.675635 |
| 2 1 | 2 2 | 26 | | -0.609576 |
| 2 1 | 4 2 | 28 | | 0.214492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077787 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065056 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076610 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086369 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.072933 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074028 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061839 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069449 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190219
Printed all double excitations greater than 0.061781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0489 %
Double Excitation Contribution : 8.9511 %
||T1||/||T2|| : 3.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.662584 |
| 2 1 | 2 2 | 26 | | 0.617005 |
| 2 1 | 4 2 | 28 | | -0.291598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072378 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076513 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090513 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.081021 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066968 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061228 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064603 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.074936 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4732 %
Double Excitation Contribution : 9.5268 %
||T1||/||T2|| : 3.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.924640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.097998 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.079075 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082712 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105694 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.130100 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108856 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.062711 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081455 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065317 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.062935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190235
Printed all double excitations greater than 0.061731
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1387267817 3.7749477559
2 0.2388170210 6.4985417152
3 0.2879057357 7.8343135891
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.620910240191583
@@ 2 2 -7.520820000815063
@@ 2 3 -7.471731286197506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5017 %
||T1||/||T2|| : 8.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.592250 |
| 2 1 | 2 2 | 26 | | 0.661064 |
| 2 1 | 3 2 | 27 | | 0.258210 |
| 2 1 | 4 2 | 28 | | -0.325367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027916 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029413 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033659 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029494 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027338 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029314 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032374 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7326 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2594 %
||T1||/||T2|| : 6.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.779978 |
| 2 1 | 2 2 | 26 | | 0.482378 |
| 2 1 | 4 2 | 28 | | -0.320190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043920 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032013 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038293 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045035 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054574 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.047737 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7429 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2492 %
||T1||/||T2|| : 6.5806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.330848 |
| 2 1 | 3 2 | 27 | | 0.910550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.050321 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.033306 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042198 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046842 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054529 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050040 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1616300924 4.3981785440
2 0.2462665936 6.7012548954
3 0.2951372044 8.0310918632
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.598006929453634
@@ 3 2 -7.513370428289383
@@ 3 3 -7.464499817464325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4579 %
Double Excitation Contribution : 9.5421 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.675635 |
| 3 1 | 2 2 | 26 | | -0.609576 |
| 3 1 | 4 2 | 28 | | 0.214492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077787 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065056 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076610 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086369 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.072933 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074028 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061839 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069449 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190219
Printed all double excitations greater than 0.061781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0489 %
Double Excitation Contribution : 8.9511 %
||T1||/||T2|| : 3.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.662584 |
| 3 1 | 2 2 | 26 | | 0.617005 |
| 3 1 | 4 2 | 28 | | -0.291598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072378 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076513 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090513 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.081021 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066968 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061228 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064603 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.074936 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4732 %
Double Excitation Contribution : 9.5268 %
||T1||/||T2|| : 3.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.924640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.097998 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.079075 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082712 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105694 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.130100 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108856 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.062711 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081455 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065317 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.062935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190235
Printed all double excitations greater than 0.061731
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1387267817 3.7749477559
2 0.2388170210 6.4985417152
3 0.2879057357 7.8343135891
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.620910240191582
@@ 3 2 -7.520820000815062
@@ 3 3 -7.471731286197497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5017 %
||T1||/||T2|| : 8.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.592250 |
| 3 1 | 2 2 | 26 | | 0.661064 |
| 3 1 | 3 2 | 27 | | 0.258210 |
| 3 1 | 4 2 | 28 | | -0.325367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027916 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029413 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033659 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029494 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027338 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029314 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032374 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7326 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2594 %
||T1||/||T2|| : 6.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.779978 |
| 3 1 | 2 2 | 26 | | 0.482378 |
| 3 1 | 4 2 | 28 | | -0.320190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043920 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032013 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038293 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045035 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054574 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.047737 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7429 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2492 %
||T1||/||T2|| : 6.5806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.330848 |
| 3 1 | 3 2 | 27 | | 0.910550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.050321 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.033306 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042198 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046842 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054529 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050040 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.2912616792 7.9256334573
2 0.5090724514 13.8525660659
3 0.5585303086 15.1983828191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.468375342686100
@@ 4 2 -7.250564570444720
@@ 4 3 -7.201106713289898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5275 %
Double Excitation Contribution : 9.4725 %
||T1||/||T2|| : 3.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.938967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.101647 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.074809 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084881 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.104511 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.119848 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.103785 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.066822 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.073278 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.063823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190292
Printed all double excitations greater than 0.061555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3734 %
Double Excitation Contribution : 72.6266 %
||T1||/||T2|| : 0.6139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.113375 |
| 4 1 | 2 2 | 13 | | 0.316024 |
| 4 1 | 3 2 | 14 | | 0.389434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.238219 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.174778 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.238219 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.339849 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.187439 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.229930 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.187439 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.174779 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.229931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8547
Printed all single excitations greater than 0.104639
Printed all double excitations greater than 0.170442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2978 %
Double Excitation Contribution : 24.7022 %
||T1||/||T2|| : 1.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.859176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.114413 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144495 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144497 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.145329 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.108419 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101990 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.173549
Printed all double excitations greater than 0.099403
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.2912759505 7.9260217990
2 0.5460964006 14.8600389718
3 0.5682943693 15.4640764285
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.468361071390671
@@ 4 2 -7.213540621271307
@@ 4 3 -7.191342652506027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6529 %
Double Excitation Contribution (+/-): 0.0076 % / 2.3396 %
||T1||/||T2|| : 6.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974712 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.052116 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.038324 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043718 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053136 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061978 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.053714 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.034667 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.037774 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030743 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7838 %
Double Excitation Contribution (+/-): 0.0090 % / 2.2072 %
||T1||/||T2|| : 6.6424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.800871 |
| 4 1 | 3 2 | 14 | | -0.549781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.041142 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034136 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042170 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.046392 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.039587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.031560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5774 %
Double Excitation Contribution (+/-): 0.0080 % / 2.4145 %
||T1||/||T2|| : 6.3465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.561021 |
| 4 1 | 3 2 | 14 | | 0.808008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033700 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.042607 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035653 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041852 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.050453 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031129
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.7596370218485120
Iter. 1: Coupled cluster CC3 energy : -7.7599314678589817
Iter. 2: Coupled cluster CC3 energy : -7.7599858926205458
Iter. 3: Coupled cluster CC3 energy : -7.7600072510798244
Iter. 4: Coupled cluster CC3 energy : -7.7600092505874390
Iter. 5: Coupled cluster CC3 energy : -7.7600079528631269
Iter. 6: Coupled cluster CC3 energy : -7.7600077753091750
Iter. 7: Coupled cluster CC3 energy : -7.7600080152253073
Iter. 8: Coupled cluster CC3 energy : -7.7600080730276924
Iter. 9: Coupled cluster CC3 energy : -7.7600080781614551
CC3 energy converged to within 0.10D-07 is -7.760008078161
Final 2-norm of the CC vector function: 8.34349393D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7596370218
Total CC3 energy: -7.7600080782
+--------------------------------------------+
! 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: 6609
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= 0.232433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1154998063 3.1429096058
2 0.2192627753 5.9664436227
3 0.2318234055 6.3082357566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.644508271846853
@@ 1 2 -7.540745302821159
@@ 1 3 -7.528184672637247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2999 %
Double Excitation Contribution : 8.7001 %
||T1||/||T2|| : 3.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765606 |
| 1 1 | 3 2 | 47 | | -0.507790 |
| 1 1 | 6 2 | 50 | | 0.210509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2428 %
Double Excitation Contribution : 9.7572 %
||T1||/||T2|| : 3.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.217736 |
| 1 1 | 2 2 | 46 | | 0.827161 |
| 1 1 | 3 2 | 47 | | -0.281193 |
| 1 1 | 6 2 | 50 | | 0.216920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112452 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189992
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5874 %
Double Excitation Contribution : 8.4126 %
||T1||/||T2|| : 3.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.523048 |
| 1 1 | 2 2 | 46 | | 0.371500 |
| 1 1 | 3 2 | 47 | | 0.641479 |
| 1 1 | 7 2 | 51 | | 0.233745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.061260 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061574 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066086 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.084053 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066655 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071140 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096308 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058009
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= 0.231823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115500 3.142912
2 0.219263 5.966445
3 0.231823 6.308237
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.528184620087135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2999 %
Double Excitation Contribution : 8.7001 %
||T1||/||T2|| : 3.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765606 |
| 1 1 | 3 2 | 47 | | -0.507790 |
| 1 1 | 6 2 | 50 | | 0.210509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2428 %
Double Excitation Contribution : 9.7572 %
||T1||/||T2|| : 3.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.217737 |
| 1 1 | 2 2 | 46 | | 0.827161 |
| 1 1 | 3 2 | 47 | | -0.281194 |
| 1 1 | 6 2 | 50 | | 0.216920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112452 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189992
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5874 %
Double Excitation Contribution : 8.4126 %
||T1||/||T2|| : 3.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.523047 |
| 1 1 | 2 2 | 46 | | 0.371500 |
| 1 1 | 3 2 | 47 | | 0.641479 |
| 1 1 | 7 2 | 51 | | 0.233745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.061260 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061574 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066086 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.084053 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.066655 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071140 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096308 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058009
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= 0.219263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115501 3.142952
2 0.219264 5.966481
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.540743935986571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2999 %
Double Excitation Contribution : 8.7001 %
||T1||/||T2|| : 3.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765606 |
| 1 1 | 3 2 | 47 | | -0.507791 |
| 1 1 | 6 2 | 50 | | 0.210509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079475 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083970 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097527 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073779 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063104 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2428 %
Double Excitation Contribution : 9.7572 %
||T1||/||T2|| : 3.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.217738 |
| 1 1 | 2 2 | 46 | | 0.827161 |
| 1 1 | 3 2 | 47 | | -0.281193 |
| 1 1 | 6 2 | 50 | | 0.216920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.112453 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.069170 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107283 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.122292 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100989 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.069584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189992
Printed all double excitations greater than 0.062473
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115516 3.143359
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.644491757632119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3065 %
Double Excitation Contribution : 8.6935 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.765638 |
| 1 1 | 3 2 | 47 | | -0.507800 |
| 1 1 | 6 2 | 50 | | 0.210531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079424 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115569 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083933 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097493 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.073762 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063082 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058969
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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= 0.228481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1016136776 2.7650488226
2 0.2045728263 5.5667097747
3 0.2279272684 6.2022164734
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.658394400546667
@@ 1 2 -7.555435251887179
@@ 1 3 -7.532080809722412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.0156 % / 1.1478 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.756842 |
| 1 1 | 3 2 | 47 | | -0.529736 |
| 1 1 | 6 2 | 50 | | 0.203936 |
| 1 1 | 7 2 | 51 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0633 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9299 %
||T1||/||T2|| : 7.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.833278 |
| 1 1 | 4 2 | 48 | | -0.321986 |
| 1 1 | 7 2 | 51 | | 0.299132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5997 %
Double Excitation Contribution (+/-): 0.0097 % / 2.3906 %
||T1||/||T2|| : 6.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.616480 |
| 1 1 | 3 2 | 47 | | 0.685680 |
| 1 1 | 6 2 | 50 | | -0.245788 |
| 1 1 | 7 2 | 51 | | 0.223638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066618 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036225 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055201 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040618 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.038033 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032557 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030986
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= 0.227927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101614 2.765048
2 0.204573 5.566710
3 0.227927 6.202216
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 -7.532080810831981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.0156 % / 1.1478 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.756842 |
| 1 1 | 3 2 | 47 | | -0.529736 |
| 1 1 | 6 2 | 50 | | 0.203936 |
| 1 1 | 7 2 | 51 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0633 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9299 %
||T1||/||T2|| : 7.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.833278 |
| 1 1 | 4 2 | 48 | | -0.321986 |
| 1 1 | 7 2 | 51 | | 0.299132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5997 %
Double Excitation Contribution (+/-): 0.0097 % / 2.3906 %
||T1||/||T2|| : 6.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.616480 |
| 1 1 | 3 2 | 47 | | 0.685680 |
| 1 1 | 6 2 | 50 | | -0.245788 |
| 1 1 | 7 2 | 51 | | 0.223638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066618 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036225 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055201 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.040618 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.038033 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032557 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030986
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= 0.204573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101613 2.765026
2 0.204573 5.566717
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.555434999742362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.0156 % / 1.1478 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.756842 |
| 1 1 | 3 2 | 47 | | -0.529736 |
| 1 1 | 6 2 | 50 | | 0.203936 |
| 1 1 | 7 2 | 51 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0633 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9299 %
||T1||/||T2|| : 7.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.833278 |
| 1 1 | 4 2 | 48 | | -0.321987 |
| 1 1 | 7 2 | 51 | | 0.299133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.050926 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.042913 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033954 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044758 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.044559 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032654 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027833
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101609 2.764934
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.658398621742159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.0156 % / 1.1478 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.756842 |
| 1 1 | 3 2 | 47 | | -0.529736 |
| 1 1 | 6 2 | 50 | | 0.203936 |
| 1 1 | 7 2 | 51 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023516 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033086 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021728 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034067 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.023374 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.023496 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.295137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608892824 4.3780200773
2 0.2456351711 6.6840730163
3 0.2944779335 8.0131521912
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.599118795811050
@@ 2 2 -7.514372907060713
@@ 2 3 -7.465530144612146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.673841 |
| 2 1 | 2 2 | 26 | | -0.608452 |
| 2 1 | 4 2 | 28 | | 0.214213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.661911 |
| 2 1 | 2 2 | 26 | | 0.615319 |
| 2 1 | 4 2 | 28 | | -0.290954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1527 %
Double Excitation Contribution : 9.8473 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062761
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= 0.294478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160889 4.378022
2 0.245635 6.684075
3 0.294478 8.013154
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.465530074286129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.673841 |
| 2 1 | 2 2 | 26 | | -0.608452 |
| 2 1 | 4 2 | 28 | | 0.214213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.661911 |
| 2 1 | 2 2 | 26 | | 0.615319 |
| 2 1 | 4 2 | 28 | | -0.290955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1527 %
Double Excitation Contribution : 9.8473 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062761
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= 0.245635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160896 4.378194
2 0.245640 6.684218
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.514367587619234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.673845 |
| 2 1 | 2 2 | 26 | | -0.608448 |
| 2 1 | 4 2 | 28 | | 0.214211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077803 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073834 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063804 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.661907 |
| 2 1 | 2 2 | 26 | | 0.615323 |
| 2 1 | 4 2 | 28 | | -0.290956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074245 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077680 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069201 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063150 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065732 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076523 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160907 4.378495
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.599101334715710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0894 %
Double Excitation Contribution : 9.9106 %
||T1||/||T2|| : 3.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.673876 |
| 2 1 | 2 2 | 26 | | -0.608469 |
| 2 1 | 4 2 | 28 | | 0.214217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079987 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066914 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077772 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088094 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073819 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076385 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063771 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070715 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189831
Printed all double excitations greater than 0.062962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.287906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383978997 3.7659984228
2 0.2382556050 6.4832648069
3 0.2873563099 7.8193629526
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.621610178452096
@@ 2 2 -7.521752473197353
@@ 2 3 -7.472651768308852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.592744 |
| 2 1 | 2 2 | 26 | | 0.660578 |
| 2 1 | 3 2 | 27 | | 0.258019 |
| 2 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.778756 |
| 2 1 | 2 2 | 26 | | 0.483472 |
| 2 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6528 %
Double Excitation Contribution (+/-): 0.0084 % / 2.3388 %
||T1||/||T2|| : 6.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.329882 |
| 2 1 | 3 2 | 27 | | 0.910417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
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= 0.287356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.765998
2 0.238256 6.483265
3 0.287356 7.819363
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.472651766479386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.592744 |
| 2 1 | 2 2 | 26 | | 0.660578 |
| 2 1 | 3 2 | 27 | | 0.258019 |
| 2 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.778756 |
| 2 1 | 2 2 | 26 | | 0.483472 |
| 2 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6528 %
Double Excitation Contribution (+/-): 0.0084 % / 2.3388 %
||T1||/||T2|| : 6.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.329882 |
| 2 1 | 3 2 | 27 | | 0.910417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
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= 0.238256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.766002
2 0.238256 6.483273
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.521752158246731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.592745 |
| 2 1 | 2 2 | 26 | | 0.660577 |
| 2 1 | 3 2 | 27 | | 0.258019 |
| 2 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.778756 |
| 2 1 | 2 2 | 26 | | 0.483472 |
| 2 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.766011
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.621609700600978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.592745 |
| 2 1 | 2 2 | 26 | | 0.660577 |
| 2 1 | 3 2 | 27 | | 0.258019 |
| 2 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.295137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608892824 4.3780200773
2 0.2456351711 6.6840730163
3 0.2944779335 8.0131521912
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.599118795811050
@@ 3 2 -7.514372907060713
@@ 3 3 -7.465530144612134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.673841 |
| 3 1 | 2 2 | 26 | | -0.608452 |
| 3 1 | 4 2 | 28 | | 0.214213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.661911 |
| 3 1 | 2 2 | 26 | | 0.615319 |
| 3 1 | 4 2 | 28 | | -0.290954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1527 %
Double Excitation Contribution : 9.8473 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062761
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= 0.294478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160889 4.378022
2 0.245635 6.684075
3 0.294478 8.013154
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.465530074286114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.673841 |
| 3 1 | 2 2 | 26 | | -0.608452 |
| 3 1 | 4 2 | 28 | | 0.214213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077802 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063805 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.661911 |
| 3 1 | 2 2 | 26 | | 0.615319 |
| 3 1 | 4 2 | 28 | | -0.290955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074246 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077681 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069200 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063149 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065731 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076522 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1527 %
Double Excitation Contribution : 9.8473 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.100841 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.080572 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085158 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107286 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.132560 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.110201 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.063736 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082594 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065857 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062761
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= 0.245635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160896 4.378194
2 0.245640 6.684218
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.514367587619233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0826 %
Double Excitation Contribution : 9.9174 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.673845 |
| 3 1 | 2 2 | 26 | | -0.608448 |
| 3 1 | 4 2 | 28 | | 0.214211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080035 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066952 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077803 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088125 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073834 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076429 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063804 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070746 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.661907 |
| 3 1 | 2 2 | 26 | | 0.615323 |
| 3 1 | 4 2 | 28 | | -0.290956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074245 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077680 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.092276 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082122 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069201 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063150 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065732 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076523 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160907 4.378495
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.599101334715709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0894 %
Double Excitation Contribution : 9.9106 %
||T1||/||T2|| : 3.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.673876 |
| 3 1 | 2 2 | 26 | | -0.608469 |
| 3 1 | 4 2 | 28 | | 0.214217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079987 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066914 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077772 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088094 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.073819 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076385 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.063771 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070715 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189831
Printed all double excitations greater than 0.062962
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.287906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383978997 3.7659984228
2 0.2382556050 6.4832648069
3 0.2873563099 7.8193629526
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.621610178452098
@@ 3 2 -7.521752473197354
@@ 3 3 -7.472651768308842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.592744 |
| 3 1 | 2 2 | 26 | | 0.660578 |
| 3 1 | 3 2 | 27 | | 0.258019 |
| 3 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.778756 |
| 3 1 | 2 2 | 26 | | 0.483472 |
| 3 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6528 %
Double Excitation Contribution (+/-): 0.0084 % / 2.3388 %
||T1||/||T2|| : 6.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.329882 |
| 3 1 | 3 2 | 27 | | 0.910417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
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= 0.287356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.765998
2 0.238256 6.483265
3 0.287356 7.819363
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.472651766479377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.592744 |
| 3 1 | 2 2 | 26 | | 0.660578 |
| 3 1 | 3 2 | 27 | | 0.258019 |
| 3 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.778756 |
| 3 1 | 2 2 | 26 | | 0.483472 |
| 3 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6528 %
Double Excitation Contribution (+/-): 0.0084 % / 2.3388 %
||T1||/||T2|| : 6.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.329882 |
| 3 1 | 3 2 | 27 | | 0.910417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.051895 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.034012 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.043534 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.047643 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.055753 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.050756 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030641
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= 0.238256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.766002
2 0.238256 6.483273
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.521752158246731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.592745 |
| 3 1 | 2 2 | 26 | | 0.660577 |
| 3 1 | 3 2 | 27 | | 0.258019 |
| 3 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6462 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3453 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.778756 |
| 3 1 | 2 2 | 26 | | 0.483472 |
| 3 1 | 4 2 | 28 | | -0.320307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.045178 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032619 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039406 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.045731 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.055664 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.048367 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138398 3.766011
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.621609700600978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4187 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5697 %
||T1||/||T2|| : 7.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.592745 |
| 3 1 | 2 2 | 26 | | 0.660577 |
| 3 1 | 3 2 | 27 | | 0.258019 |
| 3 1 | 4 2 | 28 | | -0.324694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.028891 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034483 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030004 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028374 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033191 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.558530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2905908964 7.9073805301
2 0.4994346278 13.5903075454
3 0.5558687463 15.1259580248
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.469417181750909
@@ 4 2 -7.260573450338899
@@ 4 3 -7.204139331902657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1817 %
Double Excitation Contribution : 9.8183 %
||T1||/||T2|| : 3.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.937108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104440 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076264 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087240 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106072 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122212 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105101 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067863 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074326 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189928
Printed all double excitations greater than 0.062668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9288 %
Double Excitation Contribution : 80.0712 %
||T1||/||T2|| : 0.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.103063 |
| 4 1 | 2 2 | 13 | | 0.260812 |
| 4 1 | 3 2 | 14 | | 0.335647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255748 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.187071 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255748 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360564 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194383 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241629 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194383 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.187071 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.089283
Printed all double excitations greater than 0.178965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4207 %
Double Excitation Contribution : 23.5793 %
||T1||/||T2|| : 1.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.844880 |
| 4 1 | 3 2 | 14 | | 0.186880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.118358 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144751 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144751 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.133139 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.109850 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101798 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.174838
Printed all double excitations greater than 0.097117
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= 0.555869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290591 7.907389
2 0.499440 13.590456
3 0.555870 15.125996
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.204137950538537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1817 %
Double Excitation Contribution : 9.8183 %
||T1||/||T2|| : 3.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.937108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104440 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076264 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087240 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106072 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122212 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105101 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067863 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074326 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189928
Printed all double excitations greater than 0.062668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9312 %
Double Excitation Contribution : 80.0688 %
||T1||/||T2|| : 0.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.103066 |
| 4 1 | 2 2 | 13 | | 0.260847 |
| 4 1 | 3 2 | 14 | | 0.335654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255742 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.187067 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255742 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360559 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194380 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241627 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194380 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.187067 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.089289
Printed all double excitations greater than 0.178962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4183 %
Double Excitation Contribution : 23.5817 %
||T1||/||T2|| : 1.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.844870 |
| 4 1 | 3 2 | 14 | | 0.186867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.118365 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144761 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144761 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.133153 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.109850 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101797 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.174835
Printed all double excitations greater than 0.097122
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= 0.499440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290598 7.907569
2 0.499554 13.593547
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= 0.499554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290598 7.907569
2 0.499553 13.593541
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.260454612897233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1819 %
Double Excitation Contribution : 9.8181 %
||T1||/||T2|| : 3.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.937110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104443 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076265 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087243 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106074 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122214 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105102 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067865 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074327 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189928
Printed all double excitations greater than 0.062668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9953 %
Double Excitation Contribution : 80.0047 %
||T1||/||T2|| : 0.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.103161 |
| 4 1 | 2 2 | 13 | | 0.261291 |
| 4 1 | 3 2 | 14 | | 0.336212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.255558 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.186955 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.255558 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.360346 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.194346 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.241521 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.194346 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.186955 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.241521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.089432
Printed all double excitations greater than 0.178891
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290622 7.908226
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.469386104158405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1942 %
Double Excitation Contribution : 9.8058 %
||T1||/||T2|| : 3.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.937175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.104322 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.076200 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087152 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105995 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.122138 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105062 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067830 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074308 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.064395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.568294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2906911877 7.9101095941
2 0.5455657015 14.8455979144
3 0.5676752114 15.4472282838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.469316890491242
@@ 4 2 -7.214442376695592
@@ 4 3 -7.192332866764787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5589 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4331 %
||T1||/||T2|| : 6.3217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6862 %
Double Excitation Contribution (+/-): 0.0096 % / 2.3043 %
||T1||/||T2|| : 6.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.801101 |
| 4 1 | 3 2 | 14 | | -0.548768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4524 %
Double Excitation Contribution (+/-): 0.0085 % / 2.5390 %
||T1||/||T2|| : 6.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.559372 |
| 4 1 | 3 2 | 14 | | 0.808344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034281 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.043901 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.036713 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042607 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.051619 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.044615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031922
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= 0.567675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290691 7.910110
2 0.545566 14.845598
3 0.567675 15.447228
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.192332861790495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5589 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4331 %
||T1||/||T2|| : 6.3217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6862 %
Double Excitation Contribution (+/-): 0.0096 % / 2.3043 %
||T1||/||T2|| : 6.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.801101 |
| 4 1 | 3 2 | 14 | | -0.548768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4524 %
Double Excitation Contribution (+/-): 0.0085 % / 2.5390 %
||T1||/||T2|| : 6.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.559372 |
| 4 1 | 3 2 | 14 | | 0.808344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034281 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.043901 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.036713 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042607 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.051619 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.044615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031922
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= 0.545566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290691 7.910110
2 0.545566 14.845600
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.214442318227385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5589 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4331 %
||T1||/||T2|| : 6.3217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053782 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039194 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045116 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054139 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063360 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054520 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035314 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038402 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6862 %
Double Excitation Contribution (+/-): 0.0096 % / 2.3043 %
||T1||/||T2|| : 6.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.801101 |
| 4 1 | 3 2 | 14 | | -0.548768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042478 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.030442 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.035239 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.042993 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.047457 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.040221 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030423
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290713 7.910714
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.469294684259495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5622 %
Double Excitation Contribution (+/-): 0.0080 % / 2.4298 %
||T1||/||T2|| : 6.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.053713 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.039152 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045065 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054091 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.063313 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054496 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035299 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038394 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.033608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6797664880
Total MP2 energy: -7.7465507497
Total CC2 energy: -7.7466992576
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1234027 | 3.35796 | 27083.763 | 96.70 |
| ^1A1 | 2 | 0.2265071 | 6.16357 | 49712.571 | 95.25 |
| ^1A1 | 3 | 0.2372266 | 6.45526 | 52065.212 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1030711 | 2.80471 | 22621.498 | 99.52 |
| ^3A1 | 2 | 0.2091889 | 5.69232 | 45911.648 | 99.20 |
| ^3A1 | 3 | 0.2329713 | 6.33947 | 51131.298 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1696804 | 4.61724 | 37240.534 | 95.63 |
| ^1B1 | 2 | 0.2514930 | 6.84347 | 55196.344 | 95.29 |
| ^1B1 | 3 | 0.3033702 | 8.25512 | 66582.062 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1423262 | 3.87289 | 31237.000 | 99.50 |
| ^3B1 | 2 | 0.2432926 | 6.62033 | 53396.557 | 98.83 |
| ^3B1 | 3 | 0.2950406 | 8.02846 | 64753.934 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1696804 | 4.61724 | 37240.534 | 95.63 |
| ^1B2 | 2 | 0.2514930 | 6.84347 | 55196.344 | 95.29 |
| ^1B2 | 3 | 0.3033702 | 8.25512 | 66582.062 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1423262 | 3.87289 | 31237.000 | 99.50 |
| ^3B2 | 2 | 0.2432926 | 6.62033 | 53396.557 | 98.83 |
| ^3B2 | 3 | 0.2950406 | 8.02846 | 64753.934 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2982416 | 8.11557 | 65456.474 | 95.27 |
| ^1A2 | 2 | 0.5537993 | 15.06964 | 121544.887 | 94.90 |
| ^1A2 | 3 | 0.5783882 | 15.73874 | 126941.537 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2992273 | 8.14239 | 65672.801 | 99.05 |
| ^3A2 | 2 | 0.5536572 | 15.06578 | 121513.707 | 99.15 |
| ^3A2 | 3 | 0.5775706 | 15.71650 | 126762.089 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6232965521
2 ^1A1 -7.5201921161
3 ^1A1 -7.5094726933
1 ^3A1 -7.6436281260
2 ^3A1 -7.5375103939
3 ^3A1 -7.5137279199
1 ^1B1 -7.5770188970
2 ^1B1 -7.4952062079
3 ^1B1 -7.4433290599
1 ^3B1 -7.6043730122
2 ^3B1 -7.5034066399
3 ^3B1 -7.4516586212
1 ^1B2 -7.5770188970
2 ^1B2 -7.4952062079
3 ^1B2 -7.4433290599
1 ^3B2 -7.6043730122
2 ^3B2 -7.5034066399
3 ^3B2 -7.4516586212
1 ^1A2 -7.4484576162
2 ^1A2 -7.1929000012
3 ^1A2 -7.1683110522
1 ^3A2 -7.4474719567
2 ^3A2 -7.1930420645
3 ^3A2 -7.1691286759
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7466992576
Total CCSD energy: -7.7596370218
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1162345 | 3.16290 | 25510.522 | 91.70 |
| ^1A1 | 2 | 0.2199778 | 5.98590 | 48279.543 | 90.56 |
| ^1A1 | 3 | 0.2324334 | 6.32483 | 51013.226 | 91.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1017011 | 2.76743 | 22320.808 | 98.88 |
| ^3A1 | 2 | 0.2050246 | 5.57900 | 44997.694 | 98.14 |
| ^3A1 | 3 | 0.2284811 | 6.21729 | 50145.804 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1616301 | 4.39818 | 35473.705 | 90.46 |
| ^1B1 | 2 | 0.2462666 | 6.70125 | 54049.269 | 91.05 |
| ^1B1 | 3 | 0.2951372 | 8.03109 | 64775.129 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1387268 | 3.77495 | 30447.009 | 98.49 |
| ^3B1 | 2 | 0.2388170 | 6.49854 | 52414.277 | 97.73 |
| ^3B1 | 3 | 0.2879057 | 7.83431 | 63188.005 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1616301 | 4.39818 | 35473.705 | 90.46 |
| ^1B2 | 2 | 0.2462666 | 6.70125 | 54049.269 | 91.05 |
| ^1B2 | 3 | 0.2951372 | 8.03109 | 64775.129 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1387268 | 3.77495 | 30447.009 | 98.49 |
| ^3B2 | 2 | 0.2388170 | 6.49854 | 52414.277 | 97.73 |
| ^3B2 | 3 | 0.2879057 | 7.83431 | 63188.005 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2912617 | 7.92563 | 63924.549 | 90.53 |
| ^1A2 | 2 | 0.5090725 | 13.85257 | 111728.488 | 27.37 |
| ^1A2 | 3 | 0.5585303 | 15.19838 | 122583.232 | 75.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2912760 | 7.92602 | 63927.681 | 97.65 |
| ^3A2 | 2 | 0.5460964 | 14.86004 | 119854.305 | 97.78 |
| ^3A2 | 3 | 0.5682944 | 15.46408 | 124726.196 | 97.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6434025320
2 ^1A1 -7.5396592354
3 ^1A1 -7.5272036596
1 ^3A1 -7.6579359355
2 ^3A1 -7.5546124418
3 ^3A1 -7.5311559253
1 ^1B1 -7.5980069295
2 ^1B1 -7.5133704283
3 ^1B1 -7.4644998175
1 ^3B1 -7.6209102402
2 ^3B1 -7.5208200008
3 ^3B1 -7.4717312862
1 ^1B2 -7.5980069295
2 ^1B2 -7.5133704283
3 ^1B2 -7.4644998175
1 ^3B2 -7.6209102402
2 ^3B2 -7.5208200008
3 ^3B2 -7.4717312862
1 ^1A2 -7.4683753427
2 ^1A2 -7.2505645704
3 ^1A2 -7.2011067133
1 ^3A2 -7.4683610714
2 ^3A2 -7.2135406213
3 ^3A2 -7.1913426525
Total SCF energy: -7.6797664880
Total RSTAR energy: -7.7596370218
Total CC3 energy: -7.7600080782
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1155163 | 3.14336 | 25352.902 | 91.31 |
| ^1A1 | 2 | 0.2192641 | 5.96648 | 48122.916 | 90.24 |
| ^1A1 | 3 | 0.2318235 | 6.30824 | 50879.368 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1016095 | 2.76493 | 22300.698 | 98.84 |
| ^3A1 | 2 | 0.2045731 | 5.56672 | 44898.601 | 98.06 |
| ^3A1 | 3 | 0.2279273 | 6.20222 | 50024.253 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1609067 | 4.37850 | 35314.948 | 90.09 |
| ^1B1 | 2 | 0.2456405 | 6.68422 | 53911.856 | 90.72 |
| ^1B1 | 3 | 0.2944780 | 8.01315 | 64630.451 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1383984 | 3.76601 | 30374.933 | 98.42 |
| ^3B1 | 2 | 0.2382559 | 6.48327 | 52291.130 | 97.65 |
| ^3B1 | 3 | 0.2873563 | 7.81936 | 63067.420 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1609067 | 4.37850 | 35314.948 | 90.09 |
| ^1B2 | 2 | 0.2456405 | 6.68422 | 53911.856 | 90.72 |
| ^1B2 | 3 | 0.2944780 | 8.01315 | 64630.451 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1383984 | 3.76601 | 30374.933 | 98.42 |
| ^3B2 | 2 | 0.2382559 | 6.48327 | 52291.130 | 97.65 |
| ^3B2 | 3 | 0.2873563 | 7.81936 | 63067.420 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2906220 | 7.90823 | 63784.150 | 90.19 |
| ^1A2 | 2 | 0.4995535 | 13.59354 | 109639.312 | 20.00 |
| ^1A2 | 3 | 0.5558701 | 15.12600 | 121999.390 | 76.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2907134 | 7.91071 | 63804.214 | 97.56 |
| ^3A2 | 2 | 0.5455658 | 14.84560 | 119737.843 | 97.69 |
| ^3A2 | 3 | 0.5676752 | 15.44723 | 124590.308 | 97.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6444917576
2 ^1A1 -7.5407439360
3 ^1A1 -7.5281846201
1 ^3A1 -7.6583986217
2 ^3A1 -7.5554349997
3 ^3A1 -7.5320808108
1 ^1B1 -7.5991013347
2 ^1B1 -7.5143675876
3 ^1B1 -7.4655300743
1 ^3B1 -7.6216097006
2 ^3B1 -7.5217521582
3 ^3B1 -7.4726517665
1 ^1B2 -7.5991013347
2 ^1B2 -7.5143675876
3 ^1B2 -7.4655300743
1 ^3B2 -7.6216097006
2 ^3B2 -7.5217521582
3 ^3B2 -7.4726517665
1 ^1A2 -7.4693861042
2 ^1A2 -7.2604546129
3 ^1A2 -7.2041379505
1 ^3A2 -7.4692946843
2 ^3A2 -7.2144423182
3 ^3A2 -7.1923328618
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3210.933 814.751
Date and time (Linux) : Sat Jan 18 07:34:53 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 53 minutes 35 seconds
Total wall time used in DALTON: 13 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:34:53 2020
Host name : nazare095.cluster
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