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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-27.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 07:36:54 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 2.700
*******************************************************************
*********** 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 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 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 1.34347699 3.41477769 11.39047229
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 1.91 seconds
Total CPU time used in HERMIT: 2.05 seconds
Total wall time used in HERMIT: 0.53 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
-2.488072 -0.581097 -0.167384 -0.067446
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 07:36:54 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 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.94144419558 7.30D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.957848
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97959055560 1.48D-01 -3.81D-02 2 0 0 0
Virial theorem: -V/T = 1.984764
@ MULPOP Li 0.34; H -0.34;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98243778883 2.39D-02 -2.85D-03 2 0 0 0
Virial theorem: -V/T = 1.989242
@ MULPOP Li 0.24; H -0.24;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98255693046 3.64D-03 -1.19D-04 2 0 0 0
Virial theorem: -V/T = 1.989628
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 5 -7.98256139215 6.61D-04 -4.46D-06 2 0 0 0
Virial theorem: -V/T = 1.989597
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 6 -7.98256158181 1.39D-04 -1.90D-07 2 0 0 0
Virial theorem: -V/T = 1.989597
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 7 -7.98256159363 3.65D-05 -1.18D-08 2 0 0 0
Virial theorem: -V/T = 1.989599
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 8 -7.98256159444 2.81D-06 -8.09D-10 2 0 0 0
Virial theorem: -V/T = 1.989600
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 9 -7.98256159445 3.03D-07 -2.87D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982561594445 3.03D-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 -2.43122719 -0.31038950 -0.00228713 0.05237379 0.05753150
0.14506605 0.16879261 0.17861661 0.21402036 0.34773271
0.39199815 0.42271850 0.45906894 0.50907102 0.53273310
0.67782961 0.78565261 0.82089488 0.96844908 0.99696234
1.22083030 1.23661525
2 B1 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871
0.49022932 0.49130492 0.65985923 0.98820484 1.03335787
1.24683606 1.28291081 1.35044684 1.46309522 1.51863167
1.97748719 2.41731572 3.25683750 4.34010242 5.00270758
3 B2 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871
0.49022932 0.49130492 0.65985923 0.98820484 1.03335787
1.24683606 1.28291081 1.35044684 1.46309522 1.51863167
1.97748719 2.41731572 3.25683750 4.34010242 5.00270758
4 A2 0.16879261 0.45906894 0.50907102 0.99696234 1.23661525
1.24454527 1.35863898 1.97768674 2.70065351 6.35249104
8.62622489
E(LUMO) : -0.00228713 au (symmetry 1)
- E(HOMO) : -0.31038950 au (symmetry 1)
------------------------------------------
gap : 0.30810237 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.404 0.401
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982561594445
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.093672705556
@ Final gradient norm: 0.000000303162
Date and time (Linux) : Sat Jan 18 07:36:55 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 1.0023 -0.0089 -0.0032 0.0605 -0.0023 -0.0474 -0.0000
2 Li :s 0.0106 0.2031 -0.0825 0.0243 0.0903 -0.0981 -0.0000
3 Li :s 0.0113 0.0921 -9.6506 30.2209 -21.1450 -29.3303 -0.0000
4 Li :s -0.0083 0.3880 16.7514 -54.7196 35.6185 50.7817 0.0000
5 Li :s 0.0004 0.0198 -2.4370 5.8897 -3.2643 -3.6452 -0.0000
6 Li :pz -0.0219 0.0790 0.0349 0.0097 -0.0367 -0.0042 -0.0000
7 Li :pz 0.0082 0.1778 -0.1395 -0.5041 -1.2568 0.2497 0.0000
8 Li :pz 0.0004 0.0621 -0.0420 -0.5032 -1.8601 0.8991 0.0000
9 Li :pz -0.0002 0.0046 0.5206 0.7726 1.4502 -0.5614 -0.0000
10 Li :dxx -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 -0.4049
11 Li :dyy -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 0.4049
12 Li :dzz -0.0064 0.0176 -0.0381 -0.2047 -0.2164 -0.1955 0.0000
13 Li :dxx -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 1.8170
14 Li :dyy -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 -1.8170
15 Li :dzz -0.0025 -0.0145 0.0322 0.6296 0.2220 1.1751 0.0000
16 Li :dxx 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 -0.9054
17 Li :dyy 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 0.9054
18 Li :dzz 0.0001 -0.0239 -1.9222 5.7684 -4.1834 -6.7354 -0.0000
19 Li :fxxz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 -0.0137
20 Li :fyyz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 0.0137
21 Li :fzzz -0.0039 0.0060 -0.0083 -0.0194 -0.0543 0.0275 0.0000
22 Li :fxxz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 0.0420
23 Li :fyyz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 -0.0420
24 Li :fzzz -0.0016 -0.0044 0.0145 0.0388 0.0927 -0.0957 -0.0000
25 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 -0.1383
26 Li :g500 0.0006 0.0006 0.0146 -0.0006 0.0324 0.1219 0.0000
27 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 -0.1384
28 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 0.1383
29 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 0.1384
30 Li :g500 -0.0007 0.0032 -0.0131 -0.0499 -0.0597 -0.0898 0.0000
31 H :s 0.0131 0.7951 0.1212 -0.0541 -0.1169 -0.1591 0.0000
32 H :s -0.0017 -0.0312 -0.0092 -0.0181 -0.0351 0.0755 0.0000
33 H :s 0.0262 -0.1784 0.1728 0.4793 1.0984 -0.6963 -0.0000
34 H :s 0.0010 0.0148 0.2001 0.4392 1.0187 0.8172 0.0000
35 H :pz 0.0009 0.0022 -0.0015 -0.0065 -0.0136 -0.0115 -0.0000
36 H :pz -0.0049 -0.0167 0.0062 0.0285 0.0582 0.0444 0.0000
37 H :pz -0.0108 0.0123 -0.0748 -0.1836 -0.4342 0.1607 0.0000
41 H :dxx -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 0.0001
42 H :dyy -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 -0.0001
43 H :dzz 0.0010 0.0039 0.0024 0.0051 0.0115 -0.0037 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0678 -0.0727 -0.1122 0.0723 0.0107
2 Li :s 0.3015 -0.0897 -0.1309 0.2990 0.2391
3 Li :s 60.6710 5.4775 -34.2748 -51.3216 -42.6589
4 Li :s -103.3687 -0.8941 53.7978 91.2135 73.1402
5 Li :s 6.7720 -0.3075 -2.4902 -4.5618 -3.4608
6 Li :pz -0.0314 -0.0823 -0.0963 -0.0021 0.0112
7 Li :pz 0.4045 3.0714 0.5172 -1.2603 -0.4003
8 Li :pz 0.5978 4.8488 -1.6166 1.3404 -0.9816
9 Li :pz -0.2382 -1.2616 -0.0244 -0.1544 0.2482
10 Li :dxx 0.0145 -0.1408 0.0325 0.0947 -0.5164
11 Li :dyy 0.0145 -0.1408 0.0325 0.0947 -0.5164
12 Li :dzz -0.1079 0.6805 0.4574 -1.1557 0.5461
13 Li :dxx -0.0649 0.4131 -0.4926 -0.4014 2.3850
14 Li :dyy -0.0649 0.4131 -0.4926 -0.4014 2.3850
15 Li :dzz 1.0365 -1.3623 -0.0262 3.8194 -2.8978
16 Li :dxx 12.1622 -0.0483 -6.6307 -11.0504 -9.5958
17 Li :dyy 12.1622 -0.0483 -6.6307 -11.0504 -9.5958
18 Li :dzz 11.5920 1.9718 -8.6251 -11.0798 -8.5880
19 Li :fxxz -0.0231 -0.0930 -0.1145 0.0817 0.0005
20 Li :fyyz -0.0231 -0.0930 -0.1145 0.0817 0.0005
21 Li :fzzz 0.0406 0.1034 0.2045 -0.1386 -0.0238
22 Li :fxxz -0.1298 -0.3857 -0.5108 0.2932 0.1003
23 Li :fyyz -0.1298 -0.3857 -0.5108 0.2932 0.1003
24 Li :fzzz -0.0842 -0.1508 -0.5064 0.2095 0.1247
25 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868
26 Li :g500 0.0477 -0.0937 0.0107 0.0608 -0.3735
27 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179
28 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868
29 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179
30 Li :g500 -0.0330 0.1873 0.0809 -0.3738 0.2017
31 H :s -0.0297 -0.3808 0.2678 0.1590 -0.1928
32 H :s 0.0407 0.0633 0.2513 -0.1069 -0.0264
33 H :s -0.7775 -2.0845 -4.2530 2.7986 0.1861
34 H :s -0.0085 -6.5223 9.2643 -4.7634 1.1020
35 H :pz -0.0049 0.1085 -0.1932 0.1189 -0.0320
36 H :pz 0.0119 -0.4134 0.7244 -0.4356 0.1028
37 H :pz 0.2401 1.1759 0.6966 -0.5423 -0.2057
41 H :dxx 0.0085 -0.0075 0.0880 -0.0337 -0.0039
42 H :dyy 0.0085 -0.0075 0.0880 -0.0337 -0.0039
43 H :dzz -0.0045 -0.0483 0.0309 -0.0258 0.0208
44 H :fxxz -0.0016 0.0388 -0.0735 0.0469 -0.0125
45 H :fyyz -0.0016 0.0388 -0.0735 0.0469 -0.0125
46 H :fzzz -0.0017 0.0406 -0.0731 0.0461 -0.0120
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294
2 Li :px 0.1773 -0.2923 0.0392 -1.6637 0.1374 -0.0000 0.1597
3 Li :px -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181
4 Li :px 1.2305 -1.3267 -0.1098 -0.9743 0.0412 0.0000 -0.0120
5 Li :dxz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137
6 Li :dxz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470
7 Li :dxz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189
8 Li :fxxx -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637
9 Li :fxyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637
10 Li :fxzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039
11 Li :fxxx 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006
12 Li :fxyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006
13 Li :fxzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614
14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496
15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496
16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380
17 H :px -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224
18 H :px 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590
19 H :px -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198
21 H :dxz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333
22 H :fxxx -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847
23 H :fxyy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847
24 H :fxzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820
Orbital 8 9 10
1 Li :px 0.3364 0.0171 -0.0561
2 Li :px -0.1867 -0.4130 -1.1028
3 Li :px 2.3552 0.1396 0.0766
4 Li :px -0.6368 -0.0292 -0.0153
5 Li :dxz -0.1184 2.8147 -1.3351
6 Li :dxz 0.2466 -11.1507 3.8027
7 Li :dxz -0.0138 1.3335 -0.5935
8 Li :fxxx 0.1715 0.0057 -0.0078
9 Li :fxyy 0.1715 0.0057 -0.0078
10 Li :fxzz 0.1941 -0.1047 0.0109
11 Li :fxxx -0.4769 0.0367 0.1552
12 Li :fxyy -0.4769 0.0367 0.1552
13 Li :fxzz -0.5221 -0.2820 -0.5344
14 Li :g500 -0.0338 0.9608 -0.4935
15 Li :g500 -0.0338 0.9608 -0.4935
16 Li :g500 -0.0320 0.9791 -0.4745
17 H :px 0.0545 0.5722 0.9512
18 H :px -0.2008 -2.0975 -3.5287
19 H :px 0.0986 1.5945 2.8741
21 H :dxz 0.0171 -0.0137 -0.0323
22 H :fxxx 0.0202 0.2095 0.3525
23 H :fxyy 0.0202 0.2095 0.3525
24 H :fxzz 0.0202 0.2158 0.3514
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294
2 Li :py 0.1773 -0.2923 0.0392 -1.6637 0.1374 0.0000 0.1597
3 Li :py -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181
4 Li :py 1.2305 -1.3267 -0.1098 -0.9743 0.0412 -0.0000 -0.0120
5 Li :dyz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137
6 Li :dyz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470
7 Li :dyz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189
8 Li :fxxy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637
9 Li :fyyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637
10 Li :fyzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039
11 Li :fxxy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006
12 Li :fyyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006
13 Li :fyzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614
14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496
15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496
16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380
17 H :py -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224
18 H :py 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590
19 H :py -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198
21 H :dyz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333
22 H :fxxy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847
23 H :fyyy -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847
24 H :fyzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820
Orbital 8 9 10
1 Li :py 0.3364 0.0171 -0.0561
2 Li :py -0.1867 -0.4130 -1.1028
3 Li :py 2.3552 0.1396 0.0766
4 Li :py -0.6368 -0.0292 -0.0153
5 Li :dyz -0.1184 2.8147 -1.3351
6 Li :dyz 0.2466 -11.1507 3.8027
7 Li :dyz -0.0138 1.3335 -0.5935
8 Li :fxxy 0.1715 0.0057 -0.0078
9 Li :fyyy 0.1715 0.0057 -0.0078
10 Li :fyzz 0.1941 -0.1047 0.0109
11 Li :fxxy -0.4769 0.0367 0.1552
12 Li :fyyy -0.4769 0.0367 0.1552
13 Li :fyzz -0.5221 -0.2820 -0.5344
14 Li :g500 -0.0338 0.9608 -0.4935
15 Li :g500 -0.0338 0.9608 -0.4935
16 Li :g500 -0.0320 0.9791 -0.4745
17 H :py 0.0545 0.5722 0.9512
18 H :py -0.2008 -2.0975 -3.5287
19 H :py 0.0986 1.5945 2.8741
21 H :dyz 0.0171 -0.0137 -0.0323
22 H :fxxy 0.0202 0.2095 0.3525
23 H :fyyy 0.0202 0.2095 0.3525
24 H :fyzz 0.0202 0.2158 0.3514
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8099 -1.6841 -0.8210 3.0899 -0.0775 0.0000 0.2425
2 Li :dxy 3.6340 7.7885 3.8591 -11.5055 0.3252 -0.0000 -0.8745
3 Li :dxy -1.8108 -1.6550 -0.7513 1.4415 -0.0389 0.0000 0.0920
4 Li :fxyz -0.0274 0.1604 -0.3710 -0.1441 -0.3341 0.0000 1.5596
5 Li :fxyz 0.0840 -0.5939 1.1404 0.0827 0.2773 -0.0000 -0.9901
6 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 0.2887 0.0603
7 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 -0.2887 0.0603
8 Li :g500 -0.2767 -0.5766 -0.3179 1.0825 0.6348 0.0000 0.2407
9 H :dxy -0.0001 -0.0005 0.0005 0.0011 0.0155 0.0000 0.0042
10 H :dxy 0.0001 0.0016 0.0075 -0.0044 -0.1011 -0.0000 -0.0230
11 H :fxyz -0.0004 0.0026 -0.0060 -0.0008 0.0173 -0.0000 0.0170
Orbital 8 9 10
1 Li :dxy -0.8212 -0.1884 0.1256
2 Li :dxy 9.9147 0.3732 -0.0412
3 Li :dxy -0.9573 -0.0227 0.0086
4 Li :fxyz -0.0026 -0.5153 0.2453
5 Li :fxyz -0.0067 0.0712 -0.1425
6 Li :g500 -1.0947 -0.0014 -0.0111
7 Li :g500 -1.0947 -0.0014 -0.0111
8 Li :g500 -1.1024 -0.3841 0.0639
9 H :dxy -0.0027 -0.1577 -0.0654
10 H :dxy 0.0237 1.3470 -0.0947
11 H :fxyz -0.0011 0.0086 1.0155
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:36:55 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 : -8.0411686747436431
Iter. 1: Coupled cluster CC2 energy : -8.0411652784705758
Iter. 2: Coupled cluster CC2 energy : -8.0412754665682744
Iter. 3: Coupled cluster CC2 energy : -8.0412793261313098
Iter. 4: Coupled cluster CC2 energy : -8.0412761528170069
Iter. 5: Coupled cluster CC2 energy : -8.0412767627417736
Iter. 6: Coupled cluster CC2 energy : -8.0412768612565433
Iter. 7: Coupled cluster CC2 energy : -8.0412768161835899
Iter. 8: Coupled cluster CC2 energy : -8.0412768201494185
CC2 energy converged to within 0.10D-07 is -8.041276820149
Final 2-norm of the CC vector function: 5.18943109D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total MP2 energy: -8.0411686747
Total CC2 energy: -8.0412768201
+--------------------------------------------+
! 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 0.1496475783 4.0721177489
2 0.2350202348 6.3952259065
3 0.2516193018 6.8469094954
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891629241861551
@@ 1 2 -7.806256585342059
@@ 1 3 -7.789657518368742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9935 %
Double Excitation Contribution : 4.0065 %
||T1||/||T2|| : 4.8949
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 | | 0.845060 |
| 1 1 | 3 2 | 47 | | -0.411314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.073558 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103136 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.058061 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064643 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044235 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.041289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7043 %
Double Excitation Contribution : 4.2957 %
||T1||/||T2|| : 4.7201
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 | | -0.210561 |
| 1 1 | 2 2 | 46 | | 0.916153 |
| 1 1 | 6 2 | 50 | | -0.209332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.083803 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.080646 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.066248 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087381 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060247 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.041659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution : 3.8144 %
||T1||/||T2|| : 5.0216
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 | | 0.444486 |
| 1 1 | 3 2 | 47 | | 0.838206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049590 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.040369 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073509 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064014 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078643 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.049502 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.039835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039061
--------------------------
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 0.1317984025 3.5864169683
2 0.2193472452 5.9687421654
3 0.2458270780 6.6892950678
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909478417662564
@@ 1 2 -7.821929574917652
@@ 1 3 -7.795449742182350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.0070 % / 0.5173 %
||T1||/||T2|| : 13.7733
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 | | 0.804613 |
| 1 1 | 3 2 | 47 | | -0.487690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.015321 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.015156 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025385 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026130 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021281 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019343 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015646 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.018831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.0028 % / 0.7205 %
||T1||/||T2|| : 11.7160
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 | | 0.839673 |
| 1 1 | 3 2 | 47 | | 0.254286 |
| 1 1 | 4 2 | 48 | | 0.233423 |
| 1 1 | 7 2 | 51 | | 0.289674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.033972 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026903 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.026325 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032671 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.026920 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.019268 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.019427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8802 %
Double Excitation Contribution (+/-): 0.0042 % / 1.1156 %
||T1||/||T2|| : 9.3969
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 | | 0.563035 |
| 1 1 | 2 2 | 46 | | -0.314867 |
| 1 1 | 3 2 | 47 | | 0.671144 |
| 1 1 | 6 2 | 50 | | 0.272139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.059463 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029333 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032779 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.026119 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021164
*******************************************************************************
--------------------------
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 0.1857595116 5.0547734395
2 0.2637609020 7.1772992427
3 0.3105950572 8.4517214344
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855517308596383
@@ 2 2 -7.777515918193460
@@ 2 3 -7.730681762977622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4481 %
Double Excitation Contribution : 4.5519 %
||T1||/||T2|| : 4.5792
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 | | 0.766878 |
| 2 1 | 2 2 | 26 | | 0.551239 |
| 2 1 | 3 2 | 27 | | 0.196697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.071727 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068749 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.063306 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063382 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046734 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.051998 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.048786 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5559 %
Double Excitation Contribution : 4.4441 %
||T1||/||T2|| : 4.6370
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 | | -0.593187 |
| 2 1 | 2 2 | 26 | | 0.729526 |
| 2 1 | 4 2 | 28 | | -0.250654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057711 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.053009 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.048603 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060467 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042685 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061492 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065645 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054646 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058603 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9523 %
Double Excitation Contribution : 4.0477 %
||T1||/||T2|| : 4.8688
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 | | 0.948809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.063874 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.068926 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066226 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088719 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059371 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.046566 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040238
*******************************************************************************
--------------------------
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 0.1679327108 4.5696815152
2 0.2573223981 7.0020986397
3 0.2979522788 8.1076939353
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.873344109341144
@@ 2 2 -7.783954422080592
@@ 2 3 -7.743324541325963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4276 %
Double Excitation Contribution (+/-): 0.0053 % / 0.5672 %
||T1||/||T2|| : 13.1793
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 | | 0.680877 |
| 2 1 | 2 2 | 26 | | 0.598970 |
| 2 1 | 3 2 | 27 | | 0.323945 |
| 2 1 | 4 2 | 28 | | -0.214960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.022427 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.023444 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020621 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024945 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018390 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.015671 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9594 %
Double Excitation Contribution (+/-): 0.0039 % / 1.0366 %
||T1||/||T2|| : 9.7520
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 | | 0.716979 |
| 2 1 | 2 2 | 26 | | -0.588002 |
| 2 1 | 3 2 | 27 | | -0.224040 |
| 2 1 | 4 2 | 28 | | 0.251179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033977 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035803 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030309 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036542 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026679 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023400 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.020879 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1717 %
Double Excitation Contribution (+/-): 0.0038 % / 0.8245 %
||T1||/||T2|| : 10.9422
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 | | -0.408290 |
| 2 1 | 3 2 | 27 | | 0.879073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.018451 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018576 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021376 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.032676 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.031834 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026379 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028539 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018202
*******************************************************************************
--------------------------
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 0.1857595116 5.0547734395
2 0.2637609020 7.1772992427
3 0.3105950572 8.4517214344
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855517308596379
@@ 3 2 -7.777515918193457
@@ 3 3 -7.730681762977605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4481 %
Double Excitation Contribution : 4.5519 %
||T1||/||T2|| : 4.5792
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 | | 0.766878 |
| 3 1 | 2 2 | 26 | | 0.551239 |
| 3 1 | 3 2 | 27 | | 0.196697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.071727 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068749 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.063306 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063382 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046734 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.051998 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.048786 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5559 %
Double Excitation Contribution : 4.4441 %
||T1||/||T2|| : 4.6370
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 | | -0.593187 |
| 3 1 | 2 2 | 26 | | 0.729526 |
| 3 1 | 4 2 | 28 | | -0.250654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057711 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.053009 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.048603 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060467 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042685 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061492 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065645 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054646 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058603 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9523 %
Double Excitation Contribution : 4.0477 %
||T1||/||T2|| : 4.8688
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 | | 0.948809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.063874 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.068926 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066226 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088719 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059371 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.046566 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040238
*******************************************************************************
--------------------------
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 0.1679327108 4.5696815152
2 0.2573223981 7.0020986397
3 0.2979522788 8.1076939353
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.873344109341145
@@ 3 2 -7.783954422080591
@@ 3 3 -7.743324541325953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4276 %
Double Excitation Contribution (+/-): 0.0053 % / 0.5672 %
||T1||/||T2|| : 13.1793
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 | | 0.680877 |
| 3 1 | 2 2 | 26 | | 0.598970 |
| 3 1 | 3 2 | 27 | | 0.323945 |
| 3 1 | 4 2 | 28 | | -0.214960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.022427 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.023444 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020621 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024945 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018390 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.015671 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9594 %
Double Excitation Contribution (+/-): 0.0039 % / 1.0366 %
||T1||/||T2|| : 9.7520
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 | | 0.716979 |
| 3 1 | 2 2 | 26 | | -0.588002 |
| 3 1 | 3 2 | 27 | | -0.224040 |
| 3 1 | 4 2 | 28 | | 0.251179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033977 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035803 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030309 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036542 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026679 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023400 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.020879 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1717 %
Double Excitation Contribution (+/-): 0.0038 % / 0.8245 %
||T1||/||T2|| : 10.9422
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 | | -0.408290 |
| 3 1 | 3 2 | 27 | | 0.879073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.018451 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018576 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021376 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.032676 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.031834 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026379 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028539 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018202
*******************************************************************************
--------------------------
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 0.3083185664 8.3897749686
2 0.5694320897 15.4950353756
3 0.5910598906 16.0835577741
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.732958253778192
@@ 4 2 -7.471844730400573
@@ 4 3 -7.450216929554320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5713 %
Double Excitation Contribution : 4.4287 %
||T1||/||T2|| : 4.6454
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 | | 0.967658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.082714 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.081347 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.078099 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078296 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.059094 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043370 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.043604 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.044943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0007 %
Double Excitation Contribution : 4.9993 %
||T1||/||T2|| : 4.3592
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 | | 0.799967 |
| 4 1 | 3 2 | 14 | | 0.534488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046739 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.064533 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.065060 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.058254 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057876 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution : 4.4524 %
||T1||/||T2|| : 4.6325
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 | | 0.549166 |
| 4 1 | 3 2 | 14 | | -0.804711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.046418 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.050710 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.049312 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.042498 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.049744 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.051555 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.051504 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059667 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.042744 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | 3507 | 0.042464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
*******************************************************************************
--------------------------
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 0.3092166320 8.4142125771
2 0.5696389463 15.5006642278
3 0.5897145619 16.0469495176
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.732060188161751
@@ 4 2 -7.471637873884043
@@ 4 3 -7.451562258265014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1132 %
Double Excitation Contribution (+/-): 0.0034 % / 0.8834 %
||T1||/||T2|| : 10.5717
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 | | 0.984437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.036893 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.037569 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033331 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038737 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028374 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022375 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.021338 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.023207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1977 %
Double Excitation Contribution (+/-): 0.0041 % / 0.7981 %
||T1||/||T2|| : 11.1196
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 | | -0.740486 |
| 4 1 | 3 2 | 14 | | -0.645785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026977 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026863 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024898 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025497 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018628 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.019224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1845 %
Double Excitation Contribution (+/-): 0.0041 % / 0.8113 %
||T1||/||T2|| : 11.0285
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 | | -0.654058 |
| 4 1 | 3 2 | 14 | | 0.746912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026094 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026075 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023539 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024811 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.023435 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.023824 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.020552 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023247 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018061
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 : -8.0412768201494185
Iter. 1: Coupled cluster CCSD energy : -8.0497076122642426
Iter. 2: Coupled cluster CCSD energy : -8.0529255022087760
Iter. 3: Coupled cluster CCSD energy : -8.0529277519248339
Iter. 4: Coupled cluster CCSD energy : -8.0528944449170403
Iter. 5: Coupled cluster CCSD energy : -8.0529220474005356
Iter. 6: Coupled cluster CCSD energy : -8.0529308622194637
Iter. 7: Coupled cluster CCSD energy : -8.0529293280876661
Iter. 8: Coupled cluster CCSD energy : -8.0529297356384060
Iter. 9: Coupled cluster CCSD energy : -8.0529297594493574
Iter. 10: Coupled cluster CCSD energy : -8.0529297476758046
Iter. 11: Coupled cluster CCSD energy : -8.0529297498771282
CCSD energy converged to within 0.10D-07 is -8.052929749877
Final 2-norm of the CC vector function: 1.15939985D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0412768201
Total CCSD energy: -8.0529297499
+--------------------------------------------+
! 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 0.1410029684 3.8368859477
2 0.2283080315 6.2125775641
3 0.2460105466 6.6942875021
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911926781482977
@@ 1 2 -7.824621718350286
@@ 1 3 -7.806919203319095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3048 %
Double Excitation Contribution : 8.6952 %
||T1||/||T2|| : 3.2405
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 | | 0.817966 |
| 1 1 | 3 2 | 47 | | -0.411138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.084793 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.132869 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.085715 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101097 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065374 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073980 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061192 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.191107
Printed all double excitations greater than 0.058975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5269 %
Double Excitation Contribution : 8.4731 %
||T1||/||T2|| : 3.2866
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 | | 0.895178 |
| 1 1 | 6 2 | 50 | | -0.205975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.098783 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.103974 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089495 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121333 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088001 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065055 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073172 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6536 %
Double Excitation Contribution : 7.3464 %
||T1||/||T2|| : 3.5514
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 | | 0.463123 |
| 1 1 | 3 2 | 47 | | 0.806346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088874 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.082936 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.113108 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070149 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.069414 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.062953 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.065940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192513
Printed all double excitations greater than 0.054209
--------------------------
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 0.1280489369 3.4843888194
2 0.2151535495 5.8546259004
3 0.2411123799 6.5610016064
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.924880812985380
@@ 1 2 -7.837776200347182
@@ 1 3 -7.811817370008189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7470 %
Double Excitation Contribution (+/-): 0.0096 % / 1.2434 %
||T1||/||T2|| : 8.8774
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 | | 0.808363 |
| 1 1 | 3 2 | 47 | | -0.480984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034287 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040269 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030164 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027660 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3881 %
Double Excitation Contribution (+/-): 0.0030 % / 1.6089 %
||T1||/||T2|| : 7.8127
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 | | 0.848573 |
| 1 1 | 3 2 | 47 | | 0.251113 |
| 1 1 | 4 2 | 48 | | 0.228754 |
| 1 1 | 7 2 | 51 | | 0.280156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043883 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040560 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036075 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048646 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038636 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029967 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.033874 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9562 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0388 %
||T1||/||T2|| : 6.9230
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 | | 0.558126 |
| 1 1 | 2 2 | 46 | | -0.271254 |
| 1 1 | 3 2 | 47 | | 0.686885 |
| 1 1 | 6 2 | 50 | | 0.268433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067214 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034503 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044643 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028640 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034202 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029604 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | -0.028604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
*******************************************************************************
--------------------------
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 0.1774285221 4.8280756849
2 0.2576562453 7.0111830862
3 0.3025853263 8.2337655698
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.875501227768551
@@ 2 2 -7.795273504532495
@@ 2 3 -7.750344423592845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9549 %
Double Excitation Contribution : 9.0451 %
||T1||/||T2|| : 3.1711
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 | | 0.736216 |
| 2 1 | 2 2 | 26 | | 0.548484 |
| 2 1 | 3 2 | 27 | | 0.203437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080800 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.085484 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077497 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092244 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065667 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062353 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064819 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064802 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066644 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062423 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.064708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.190741
Printed all double excitations greater than 0.060150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7229 %
Double Excitation Contribution : 8.2771 %
||T1||/||T2|| : 3.3289
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 | | -0.599906 |
| 2 1 | 2 2 | 26 | | 0.697215 |
| 2 1 | 4 2 | 28 | | -0.249651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060665 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065359 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057658 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081043 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073824 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.080482 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071491 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083252 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059106 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062394 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.191544
Printed all double excitations greater than 0.057540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5587 %
Double Excitation Contribution : 8.4413 %
||T1||/||T2|| : 3.2934
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 | | 0.922170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.089139 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.100509 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092440 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127791 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088999 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066848 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.079758 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058108
*******************************************************************************
--------------------------
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 0.1621113347 4.4112738136
2 0.2521906379 6.8624563429
3 0.2912904563 7.9264165244
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.890818415167796
@@ 2 2 -7.800739111944515
@@ 2 3 -7.761639293529051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3818 %
Double Excitation Contribution (+/-): 0.0074 % / 1.6109 %
||T1||/||T2|| : 7.7972
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 | | 0.680332 |
| 2 1 | 2 2 | 26 | | 0.598927 |
| 2 1 | 3 2 | 27 | | 0.313612 |
| 2 1 | 4 2 | 28 | | -0.213201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032279 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.034960 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031040 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039262 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028415 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.025911 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027653 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026222 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028291 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9785 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0167 %
||T1||/||T2|| : 6.9618
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 | | 0.708802 |
| 2 1 | 2 2 | 26 | | -0.594265 |
| 2 1 | 3 2 | 27 | | -0.206168 |
| 2 1 | 4 2 | 28 | | 0.257879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037199 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041331 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036070 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048338 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036207 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031138 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031551 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029581 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030244 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0629 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9327 %
||T1||/||T2|| : 7.1151
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 | | -0.378065 |
| 2 1 | 3 2 | 27 | | 0.885777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028203 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.045617 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047219 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039026 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048285 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038332 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031917 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031733 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027836
*******************************************************************************
--------------------------
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 0.1774285221 4.8280756849
2 0.2576562453 7.0111830862
3 0.3025853263 8.2337655698
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.875501227768552
@@ 3 2 -7.795273504532501
@@ 3 3 -7.750344423592839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9549 %
Double Excitation Contribution : 9.0451 %
||T1||/||T2|| : 3.1711
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 | | 0.736216 |
| 3 1 | 2 2 | 26 | | 0.548484 |
| 3 1 | 3 2 | 27 | | 0.203437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080800 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.085484 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077497 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092244 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065667 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062353 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064819 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064802 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066644 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062423 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.064708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.190741
Printed all double excitations greater than 0.060150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7229 %
Double Excitation Contribution : 8.2771 %
||T1||/||T2|| : 3.3289
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 | | -0.599906 |
| 3 1 | 2 2 | 26 | | 0.697215 |
| 3 1 | 4 2 | 28 | | -0.249651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060665 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065359 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057658 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081043 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073824 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.080482 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071491 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083252 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059106 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062394 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.191544
Printed all double excitations greater than 0.057540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5587 %
Double Excitation Contribution : 8.4413 %
||T1||/||T2|| : 3.2934
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 | | 0.922170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.089139 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.100509 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092440 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127791 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088999 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066848 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.079758 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058108
*******************************************************************************
--------------------------
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 0.1621113347 4.4112738136
2 0.2521906379 6.8624563429
3 0.2912904563 7.9264165244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.890818415167796
@@ 3 2 -7.800739111944520
@@ 3 3 -7.761639293529050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3818 %
Double Excitation Contribution (+/-): 0.0074 % / 1.6109 %
||T1||/||T2|| : 7.7972
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 | | 0.680332 |
| 3 1 | 2 2 | 26 | | 0.598927 |
| 3 1 | 3 2 | 27 | | 0.313612 |
| 3 1 | 4 2 | 28 | | -0.213201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032279 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.034960 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031040 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039262 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028415 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.025911 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027653 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026222 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028291 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9785 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0167 %
||T1||/||T2|| : 6.9618
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 | | 0.708802 |
| 3 1 | 2 2 | 26 | | -0.594265 |
| 3 1 | 3 2 | 27 | | -0.206168 |
| 3 1 | 4 2 | 28 | | 0.257879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037199 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041331 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036070 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048338 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036207 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031138 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031551 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029581 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030244 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0629 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9327 %
||T1||/||T2|| : 7.1151
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 | | -0.378065 |
| 3 1 | 3 2 | 27 | | 0.885777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028203 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.045617 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047219 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039026 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048285 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038332 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031917 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031733 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027836
*******************************************************************************
--------------------------
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 0.3014236872 8.2021557631
2 0.5506064149 14.9827627048
3 0.5766822908 15.6923233826
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.751506062649216
@@ 4 2 -7.502323334960245
@@ 4 3 -7.476247459057676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5272 %
Double Excitation Contribution : 8.4728 %
||T1||/||T2|| : 3.2867
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 | | 0.946375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.098495 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.105668 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095447 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117787 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085173 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076037 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.075779 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4861 %
Double Excitation Contribution : 33.5139 %
||T1||/||T2|| : 1.4085
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 | | 0.496134 |
| 4 1 | 3 2 | 14 | | 0.627706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.117306 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147366 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.122293 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147366 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.177413 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157410 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.122293 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157410 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.117946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.163078
Printed all double excitations greater than 0.115782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4317 %
Double Excitation Contribution : 19.5683 %
||T1||/||T2|| : 2.0274
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 | | 0.810723 |
| 4 1 | 3 2 | 14 | | -0.378298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.096417 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.102521 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098741 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.102521 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.089833 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.099490 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098741 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.099490 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098786 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.093255 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.098037 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089570 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.179367
Printed all double excitations greater than 0.088472
*******************************************************************************
--------------------------
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 0.3012267832 8.1967977314
2 0.5612787575 15.2731719200
3 0.5812145512 15.8156524607
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.751702966699979
@@ 4 2 -7.491650992347516
@@ 4 3 -7.471715198694512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8927 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1033 %
||T1||/||T2|| : 6.8158
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 | | 0.978018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050085 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.053931 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048079 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060384 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043618 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039330 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038786 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9378 %
Double Excitation Contribution (+/-): 0.0052 % / 2.0570 %
||T1||/||T2|| : 6.8915
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 | | -0.753864 |
| 4 1 | 3 2 | 14 | | -0.619428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038657 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041026 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037431 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043359 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030285 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.031900 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032171 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030338 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.031835 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0920 %
||T1||/||T2|| : 6.8330
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 | | -0.626066 |
| 4 1 | 3 2 | 14 | | 0.761935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.032676 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034942 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031973 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037834 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037065 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.039691 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034471 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043903 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031944 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028961
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 : -8.0529297498771282
Iter. 1: Coupled cluster CC3 energy : -8.0530422183319459
Iter. 2: Coupled cluster CC3 energy : -8.0530612023344492
Iter. 3: Coupled cluster CC3 energy : -8.0530685893791922
Iter. 4: Coupled cluster CC3 energy : -8.0530702145976409
Iter. 5: Coupled cluster CC3 energy : -8.0530702026997627
Iter. 6: Coupled cluster CC3 energy : -8.0530700981486589
Iter. 7: Coupled cluster CC3 energy : -8.0530701079300435
CC3 energy converged to within 0.10D-07 is -8.053070107930
Final 2-norm of the CC vector function: 1.70752423D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0529297499
Total CC3 energy: -8.0530701079
+--------------------------------------------+
! 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= 0.246011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1407145268 3.8290370533
2 0.2282644037 6.2113903899
3 0.2459297754 6.6920896077
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.912355581107571
@@ 1 2 -7.824805704254106
@@ 1 3 -7.807140332507136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1072 %
Double Excitation Contribution : 8.8928 %
||T1||/||T2|| : 3.2008
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 | | 0.816541 |
| 1 1 | 3 2 | 47 | | -0.411357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4294 %
Double Excitation Contribution : 8.5706 %
||T1||/||T2|| : 3.2662
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 | | 0.894588 |
| 1 1 | 6 2 | 50 | | -0.206067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5476 %
Double Excitation Contribution : 7.4524 %
||T1||/||T2|| : 3.5240
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 | | 0.464131 |
| 1 1 | 3 2 | 47 | | 0.805073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.089886 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083531 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114064 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070208 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070180 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063325 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.066010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054598
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= 0.245930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140715 3.829037
2 0.228264 6.211390
3 0.245930 6.692090
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 -7.807140330981508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1072 %
Double Excitation Contribution : 8.8928 %
||T1||/||T2|| : 3.2008
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 | | 0.816541 |
| 1 1 | 3 2 | 47 | | -0.411357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4294 %
Double Excitation Contribution : 8.5706 %
||T1||/||T2|| : 3.2662
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 | | 0.894588 |
| 1 1 | 6 2 | 50 | | -0.206067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5476 %
Double Excitation Contribution : 7.4524 %
||T1||/||T2|| : 3.5240
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 | | 0.464131 |
| 1 1 | 3 2 | 47 | | 0.805073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.089886 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083531 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114064 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070208 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070180 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063325 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.066010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054598
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= 0.228264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140716 3.829066
2 0.228265 6.211401
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.824805320214905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1072 %
Double Excitation Contribution : 8.8928 %
||T1||/||T2|| : 3.2008
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 | | 0.816541 |
| 1 1 | 3 2 | 47 | | -0.411357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4294 %
Double Excitation Contribution : 8.5706 %
||T1||/||T2|| : 3.2662
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 | | 0.894588 |
| 1 1 | 6 2 | 50 | | -0.206067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058551
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140721 3.829204
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.912349462077829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1072 %
Double Excitation Contribution : 8.8928 %
||T1||/||T2|| : 3.2008
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 | | 0.816541 |
| 1 1 | 3 2 | 47 | | -0.411357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059642
--------------------------
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= 0.241112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1280302527 3.4838803960
2 0.2151592272 5.8547803987
3 0.2410798398 6.5601161468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.925039855257610
@@ 1 2 -7.837910880691202
@@ 1 3 -7.811990268102676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.0101 % / 1.2665 %
||T1||/||T2|| : 8.7942
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 | | 0.808225 |
| 1 1 | 3 2 | 47 | | -0.480950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution (+/-): 0.0032 % / 1.6330 %
||T1||/||T2|| : 7.7534
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 | | 0.848656 |
| 1 1 | 3 2 | 47 | | 0.250827 |
| 1 1 | 4 2 | 48 | | 0.228852 |
| 1 1 | 7 2 | 51 | | 0.279995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9254 %
Double Excitation Contribution (+/-): 0.0052 % / 2.0693 %
||T1||/||T2|| : 6.8705
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 | | 0.558300 |
| 1 1 | 2 2 | 46 | | -0.270272 |
| 1 1 | 3 2 | 47 | | 0.686979 |
| 1 1 | 6 2 | 50 | | 0.268296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068007 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044996 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034426 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028807
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= 0.241080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128030 3.483880
2 0.215159 5.854780
3 0.241080 6.560116
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 -7.811990268881405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.0101 % / 1.2665 %
||T1||/||T2|| : 8.7942
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 | | 0.808225 |
| 1 1 | 3 2 | 47 | | -0.480950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution (+/-): 0.0032 % / 1.6330 %
||T1||/||T2|| : 7.7534
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 | | 0.848656 |
| 1 1 | 3 2 | 47 | | 0.250827 |
| 1 1 | 4 2 | 48 | | 0.228852 |
| 1 1 | 7 2 | 51 | | 0.279995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9254 %
Double Excitation Contribution (+/-): 0.0052 % / 2.0693 %
||T1||/||T2|| : 6.8705
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 | | 0.558300 |
| 1 1 | 2 2 | 46 | | -0.270272 |
| 1 1 | 3 2 | 47 | | 0.686979 |
| 1 1 | 6 2 | 50 | | 0.268296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068007 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044996 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034426 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028807
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= 0.215159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128030 3.483863
2 0.215159 5.854768
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 -7.837911350278738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.0101 % / 1.2665 %
||T1||/||T2|| : 8.7942
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 | | 0.808225 |
| 1 1 | 3 2 | 47 | | -0.480949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution (+/-): 0.0032 % / 1.6330 %
||T1||/||T2|| : 7.7534
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 | | 0.848656 |
| 1 1 | 3 2 | 47 | | 0.250827 |
| 1 1 | 4 2 | 48 | | 0.228852 |
| 1 1 | 7 2 | 51 | | 0.279995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128028 3.483808
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.925042529527182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.0101 % / 1.2665 %
||T1||/||T2|| : 8.7942
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 | | 0.808225 |
| 1 1 | 3 2 | 47 | | -0.480949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
*******************************************************************************
--------------------------
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= 0.302585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772769305 4.8239506669
2 0.2575729434 7.0089163248
3 0.3025455231 8.2326824710
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.875793177448567
@@ 2 2 -7.795497164534977
@@ 2 3 -7.750524584796743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734978 |
| 2 1 | 2 2 | 26 | | 0.548674 |
| 2 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600494 |
| 2 1 | 2 2 | 26 | | 0.695825 |
| 2 1 | 4 2 | 28 | | -0.249791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4571 %
Double Excitation Contribution : 8.5429 %
||T1||/||T2|| : 3.2719
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 | | 0.921673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058457
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= 0.302546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177277 4.823951
2 0.257573 7.008916
3 0.302546 8.232682
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 -7.750524583885048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734978 |
| 2 1 | 2 2 | 26 | | 0.548674 |
| 2 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600494 |
| 2 1 | 2 2 | 26 | | 0.695825 |
| 2 1 | 4 2 | 28 | | -0.249791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4571 %
Double Excitation Contribution : 8.5429 %
||T1||/||T2|| : 3.2719
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 | | 0.921673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058457
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= 0.257573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177279 4.824006
2 0.257574 7.008955
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.795495750486539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734985 |
| 2 1 | 2 2 | 26 | | 0.548667 |
| 2 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600486 |
| 2 1 | 2 2 | 26 | | 0.695830 |
| 2 1 | 4 2 | 28 | | -0.249793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066043 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057982 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081591 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061469 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074779 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071950 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059115 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062961 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057962
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177282 4.824101
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.875787635736123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734985 |
| 2 1 | 2 2 | 26 | | 0.548667 |
| 2 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
*******************************************************************************
--------------------------
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= 0.291290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620650251 4.4100136645
2 0.2521561055 6.8615166674
3 0.2912641131 7.9256996891
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.891005082846454
@@ 2 2 -7.800914002438100
@@ 2 3 -7.761805994794988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680022 |
| 2 1 | 2 2 | 26 | | 0.599062 |
| 2 1 | 3 2 | 27 | | 0.313391 |
| 2 1 | 4 2 | 28 | | -0.213481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708935 |
| 2 1 | 2 2 | 26 | | -0.594059 |
| 2 1 | 3 2 | 27 | | -0.205520 |
| 2 1 | 4 2 | 28 | | 0.257989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0331 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9622 %
||T1||/||T2|| : 7.0599
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 | | -0.377133 |
| 2 1 | 3 2 | 27 | | 0.885996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028049
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= 0.291264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162065 4.410014
2 0.252156 6.861517
3 0.291264 7.925700
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 -7.761805995373386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680022 |
| 2 1 | 2 2 | 26 | | 0.599062 |
| 2 1 | 3 2 | 27 | | 0.313391 |
| 2 1 | 4 2 | 28 | | -0.213481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708935 |
| 2 1 | 2 2 | 26 | | -0.594059 |
| 2 1 | 3 2 | 27 | | -0.205520 |
| 2 1 | 4 2 | 28 | | 0.257989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0331 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9622 %
||T1||/||T2|| : 7.0599
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 | | -0.377133 |
| 2 1 | 3 2 | 27 | | 0.885996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028049
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= 0.252156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162064 4.409998
2 0.252155 6.861496
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.800914772277632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680024 |
| 2 1 | 2 2 | 26 | | 0.599060 |
| 2 1 | 3 2 | 27 | | 0.313391 |
| 2 1 | 4 2 | 28 | | -0.213480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708933 |
| 2 1 | 2 2 | 26 | | -0.594061 |
| 2 1 | 3 2 | 27 | | -0.205521 |
| 2 1 | 4 2 | 28 | | 0.257990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031585 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029987 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162063 4.409964
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.891006921262326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680024 |
| 2 1 | 2 2 | 26 | | 0.599060 |
| 2 1 | 3 2 | 27 | | 0.313391 |
| 2 1 | 4 2 | 28 | | -0.213480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
*******************************************************************************
--------------------------
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= 0.302585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772769305 4.8239506669
2 0.2575729434 7.0089163248
3 0.3025455231 8.2326824710
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.875793177448566
@@ 3 2 -7.795497164534979
@@ 3 3 -7.750524584796753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734978 |
| 3 1 | 2 2 | 26 | | 0.548674 |
| 3 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600494 |
| 3 1 | 2 2 | 26 | | 0.695825 |
| 3 1 | 4 2 | 28 | | -0.249791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4571 %
Double Excitation Contribution : 8.5429 %
||T1||/||T2|| : 3.2719
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 | | 0.921673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058457
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= 0.302546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177277 4.823951
2 0.257573 7.008916
3 0.302546 8.232682
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 -7.750524583885057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734978 |
| 3 1 | 2 2 | 26 | | 0.548674 |
| 3 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600494 |
| 3 1 | 2 2 | 26 | | 0.695825 |
| 3 1 | 4 2 | 28 | | -0.249791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4571 %
Double Excitation Contribution : 8.5429 %
||T1||/||T2|| : 3.2719
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 | | 0.921673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058457
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= 0.257573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177279 4.824006
2 0.257574 7.008955
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.795495750486543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734985 |
| 3 1 | 2 2 | 26 | | 0.548667 |
| 3 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6012 %
Double Excitation Contribution : 8.3988 %
||T1||/||T2|| : 3.3025
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 | | -0.600486 |
| 3 1 | 2 2 | 26 | | 0.695830 |
| 3 1 | 4 2 | 28 | | -0.249793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066043 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057982 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081591 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061469 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074779 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071950 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059115 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062961 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057962
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177282 4.824101
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.875787635736124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution : 9.1904 %
||T1||/||T2|| : 3.1434
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 | | 0.734985 |
| 3 1 | 2 2 | 26 | | 0.548667 |
| 3 1 | 3 2 | 27 | | 0.203364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
*******************************************************************************
--------------------------
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= 0.291290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620650251 4.4100136645
2 0.2521561055 6.8615166674
3 0.2912641131 7.9256996891
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.891005082846455
@@ 3 2 -7.800914002438102
@@ 3 3 -7.761805994794996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680022 |
| 3 1 | 2 2 | 26 | | 0.599062 |
| 3 1 | 3 2 | 27 | | 0.313391 |
| 3 1 | 4 2 | 28 | | -0.213481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708935 |
| 3 1 | 2 2 | 26 | | -0.594059 |
| 3 1 | 3 2 | 27 | | -0.205520 |
| 3 1 | 4 2 | 28 | | 0.257989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0331 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9622 %
||T1||/||T2|| : 7.0599
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 | | -0.377133 |
| 3 1 | 3 2 | 27 | | 0.885996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028049
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= 0.291264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162065 4.410014
2 0.252156 6.861517
3 0.291264 7.925700
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 -7.761805995373393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680022 |
| 3 1 | 2 2 | 26 | | 0.599062 |
| 3 1 | 3 2 | 27 | | 0.313391 |
| 3 1 | 4 2 | 28 | | -0.213481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708935 |
| 3 1 | 2 2 | 26 | | -0.594059 |
| 3 1 | 3 2 | 27 | | -0.205520 |
| 3 1 | 4 2 | 28 | | 0.257989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0331 %
Double Excitation Contribution (+/-): 0.0047 % / 1.9622 %
||T1||/||T2|| : 7.0599
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 | | -0.377133 |
| 3 1 | 3 2 | 27 | | 0.885996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028049
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= 0.252156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162064 4.409998
2 0.252155 6.861496
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.800914772277634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680024 |
| 3 1 | 2 2 | 26 | | 0.599060 |
| 3 1 | 3 2 | 27 | | 0.313391 |
| 3 1 | 4 2 | 28 | | -0.213480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0462 %
||T1||/||T2|| : 6.9101
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 | | 0.708933 |
| 3 1 | 2 2 | 26 | | -0.594061 |
| 3 1 | 3 2 | 27 | | -0.205521 |
| 3 1 | 4 2 | 28 | | 0.257990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031585 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029987 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162063 4.409964
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.891006921262327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3533 %
Double Excitation Contribution (+/-): 0.0077 % / 1.6390 %
||T1||/||T2|| : 7.7283
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 | | 0.680024 |
| 3 1 | 2 2 | 26 | | 0.599060 |
| 3 1 | 3 2 | 27 | | 0.313391 |
| 3 1 | 4 2 | 28 | | -0.213480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
*******************************************************************************
--------------------------
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= 0.576682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3013771889 8.2008904781
2 0.5490256688 14.9397484156
3 0.5760067775 15.6739417305
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.751692919074830
@@ 4 2 -7.504044439102738
@@ 4 3 -7.477063330416424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4133 %
Double Excitation Contribution : 8.5867 %
||T1||/||T2|| : 3.2628
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 | | 0.945762 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0037 %
Double Excitation Contribution : 37.9963 %
||T1||/||T2|| : 1.2774
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 | | 0.468610 |
| 4 1 | 3 2 | 14 | | 0.613795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130684 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192977 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168964 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168964 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.157485
Printed all double excitations greater than 0.123282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6351 %
Double Excitation Contribution : 21.3649 %
||T1||/||T2|| : 1.9185
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 | | 0.823759 |
| 4 1 | 3 2 | 14 | | -0.321844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.107334 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.113560 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.105601 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.113560 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.098118 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.104320 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.105600 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.104320 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098679 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.096814 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.101469 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.177353
Printed all double excitations greater than 0.092444
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= 0.576007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301377 8.200891
2 0.549026 14.939755
3 0.576007 15.673945
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.477063216271976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4133 %
Double Excitation Contribution : 8.5867 %
||T1||/||T2|| : 3.2628
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 | | 0.945762 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0039 %
Double Excitation Contribution : 37.9961 %
||T1||/||T2|| : 1.2774
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 | | 0.468614 |
| 4 1 | 3 2 | 14 | | 0.613793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130683 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192976 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168963 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168963 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.157485
Printed all double excitations greater than 0.123282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6349 %
Double Excitation Contribution : 21.3651 %
||T1||/||T2|| : 1.9185
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 | | 0.823757 |
| 4 1 | 3 2 | 14 | | -0.321847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.107334 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.113561 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.105601 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.113560 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.098119 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.104321 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.105601 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.104321 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098680 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.096814 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.101468 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.177353
Printed all double excitations greater than 0.092445
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= 0.549026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301378 8.200911
2 0.549036 14.940026
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.504034238214356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4133 %
Double Excitation Contribution : 8.5867 %
||T1||/||T2|| : 3.2628
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 | | 0.945763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0039 %
Double Excitation Contribution : 37.9961 %
||T1||/||T2|| : 1.2774
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 | | 0.468615 |
| 4 1 | 3 2 | 14 | | 0.613793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130683 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192977 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168963 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168963 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.157485
Printed all double excitations greater than 0.123282
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301385 8.201093
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.751685462476302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4188 %
Double Excitation Contribution : 8.5812 %
||T1||/||T2|| : 3.2640
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 | | 0.945792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099566 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106726 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095936 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118498 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085299 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076671 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076075 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191226
Printed all double excitations greater than 0.058587
*******************************************************************************
--------------------------
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= 0.581215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012089656 8.1963128900
2 0.5612352180 15.2719871490
3 0.5811662980 15.8143394261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.751861142344256
@@ 4 2 -7.491834889937590
@@ 4 3 -7.471903809882446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1343 %
||T1||/||T2|| : 6.7647
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 | | 0.977862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9022 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0922 %
||T1||/||T2|| : 6.8315
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 | | -0.754968 |
| 4 1 | 3 2 | 14 | | -0.617800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.0052 % / 2.1290 %
||T1||/||T2|| : 6.7717
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 | | -0.624162 |
| 4 1 | 3 2 | 14 | | 0.763247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033029 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035274 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032139 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038017 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037528 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.040160 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034721 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044276 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032055 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
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= 0.581166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301209 8.196313
2 0.561235 15.271987
3 0.581166 15.814339
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 -7.471903810968263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1343 %
||T1||/||T2|| : 6.7647
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 | | 0.977862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9022 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0922 %
||T1||/||T2|| : 6.8315
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 | | -0.754968 |
| 4 1 | 3 2 | 14 | | -0.617800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.0052 % / 2.1290 %
||T1||/||T2|| : 6.7717
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 | | -0.624162 |
| 4 1 | 3 2 | 14 | | 0.763247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033029 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035274 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032139 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038017 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037528 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.040160 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034721 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044276 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032055 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
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= 0.561235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301208 8.196298
2 0.561235 15.271975
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 -7.491835323883423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1343 %
||T1||/||T2|| : 6.7647
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 | | 0.977862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9022 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0922 %
||T1||/||T2|| : 6.8315
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 | | -0.754968 |
| 4 1 | 3 2 | 14 | | -0.617800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028967
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301202 8.196120
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.751868214944225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1343 %
||T1||/||T2|| : 6.7647
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 | | 0.977862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9825615944
Total MP2 energy: -8.0411686747
Total CC2 energy: -8.0412768201
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1496476 | 4.07212 | 32843.847 | 95.99 |
| ^1A1 | 2 | 0.2350202 | 6.39523 | 51580.979 | 95.70 |
| ^1A1 | 3 | 0.2516193 | 6.84691 | 55224.053 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1317984 | 3.58642 | 28926.406 | 99.48 |
| ^3A1 | 2 | 0.2193472 | 5.96874 | 48141.155 | 99.28 |
| ^3A1 | 3 | 0.2458271 | 6.68930 | 53952.807 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1857595 | 5.05477 | 40769.500 | 95.45 |
| ^1B1 | 2 | 0.2637609 | 7.17730 | 57888.826 | 95.56 |
| ^1B1 | 3 | 0.3105951 | 8.45172 | 68167.735 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1679327 | 4.56968 | 36856.969 | 99.43 |
| ^3B1 | 2 | 0.2573224 | 7.00210 | 56475.738 | 98.96 |
| ^3B1 | 3 | 0.2979523 | 8.10769 | 65392.966 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1857595 | 5.05477 | 40769.500 | 95.45 |
| ^1B2 | 2 | 0.2637609 | 7.17730 | 57888.826 | 95.56 |
| ^1B2 | 3 | 0.3105951 | 8.45172 | 68167.735 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1679327 | 4.56968 | 36856.969 | 99.43 |
| ^3B2 | 2 | 0.2573224 | 7.00210 | 56475.738 | 98.96 |
| ^3B2 | 3 | 0.2979523 | 8.10769 | 65392.966 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3083186 | 8.38977 | 67668.103 | 95.57 |
| ^1A2 | 2 | 0.5694321 | 15.49504 | 124975.897 | 95.00 |
| ^1A2 | 3 | 0.5910599 | 16.08356 | 129722.650 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3092166 | 8.41421 | 67865.206 | 99.11 |
| ^3A2 | 2 | 0.5696389 | 15.50066 | 125021.297 | 99.20 |
| ^3A2 | 3 | 0.5897146 | 16.04695 | 129427.385 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8916292419
2 ^1A1 -7.8062565853
3 ^1A1 -7.7896575184
1 ^3A1 -7.9094784177
2 ^3A1 -7.8219295749
3 ^3A1 -7.7954497422
1 ^1B1 -7.8555173086
2 ^1B1 -7.7775159182
3 ^1B1 -7.7306817630
1 ^3B1 -7.8733441093
2 ^3B1 -7.7839544221
3 ^3B1 -7.7433245413
1 ^1B2 -7.8555173086
2 ^1B2 -7.7775159182
3 ^1B2 -7.7306817630
1 ^3B2 -7.8733441093
2 ^3B2 -7.7839544221
3 ^3B2 -7.7433245413
1 ^1A2 -7.7329582538
2 ^1A2 -7.4718447304
3 ^1A2 -7.4502169296
1 ^3A2 -7.7320601882
2 ^3A2 -7.4716378739
3 ^3A2 -7.4515622583
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0412768201
Total CCSD energy: -8.0529297499
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1410030 | 3.83689 | 30946.574 | 91.30 |
| ^1A1 | 2 | 0.2283080 | 6.21258 | 50107.821 | 91.53 |
| ^1A1 | 3 | 0.2460105 | 6.69429 | 53993.074 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1280489 | 3.48439 | 28103.493 | 98.75 |
| ^3A1 | 2 | 0.2151535 | 5.85463 | 47220.746 | 98.39 |
| ^3A1 | 3 | 0.2411124 | 6.56100 | 52918.050 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1774285 | 4.82808 | 38941.059 | 90.95 |
| ^1B1 | 2 | 0.2576562 | 7.01118 | 56549.009 | 91.72 |
| ^1B1 | 3 | 0.3025853 | 8.23377 | 66409.802 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621113 | 4.41127 | 35579.325 | 98.38 |
| ^3B1 | 2 | 0.2521906 | 6.86246 | 55349.447 | 97.98 |
| ^3B1 | 3 | 0.2912905 | 7.92642 | 63930.865 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1774285 | 4.82808 | 38941.059 | 90.95 |
| ^1B2 | 2 | 0.2576562 | 7.01118 | 56549.009 | 91.72 |
| ^1B2 | 3 | 0.3025853 | 8.23377 | 66409.802 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621113 | 4.41127 | 35579.325 | 98.38 |
| ^3B2 | 2 | 0.2521906 | 6.86246 | 55349.447 | 97.98 |
| ^3B2 | 3 | 0.2912905 | 7.92642 | 63930.865 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3014237 | 8.20216 | 66154.852 | 91.53 |
| ^1A2 | 2 | 0.5506064 | 14.98276 | 120844.139 | 66.49 |
| ^1A2 | 3 | 0.5766823 | 15.69232 | 126567.132 | 80.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3012268 | 8.19680 | 66111.637 | 97.89 |
| ^3A2 | 2 | 0.5612788 | 15.27317 | 123186.447 | 97.94 |
| ^3A2 | 3 | 0.5812146 | 15.81565 | 127561.848 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9119267815
2 ^1A1 -7.8246217184
3 ^1A1 -7.8069192033
1 ^3A1 -7.9248808130
2 ^3A1 -7.8377762003
3 ^3A1 -7.8118173700
1 ^1B1 -7.8755012278
2 ^1B1 -7.7952735045
3 ^1B1 -7.7503444236
1 ^3B1 -7.8908184152
2 ^3B1 -7.8007391119
3 ^3B1 -7.7616392935
1 ^1B2 -7.8755012278
2 ^1B2 -7.7952735045
3 ^1B2 -7.7503444236
1 ^3B2 -7.8908184152
2 ^3B2 -7.8007391119
3 ^3B2 -7.7616392935
1 ^1A2 -7.7515060626
2 ^1A2 -7.5023233350
3 ^1A2 -7.4762474591
1 ^3A2 -7.7517029667
2 ^3A2 -7.4916509923
3 ^3A2 -7.4717151987
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0529297499
Total CC3 energy: -8.0530701079
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1407206 | 3.82920 | 30884.612 | 91.11 |
| ^1A1 | 2 | 0.2282648 | 6.21140 | 50098.330 | 91.43 |
| ^1A1 | 3 | 0.2459298 | 6.69209 | 53975.347 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1280276 | 3.48381 | 28098.805 | 98.72 |
| ^3A1 | 2 | 0.2151588 | 5.85477 | 47221.889 | 98.36 |
| ^3A1 | 3 | 0.2410798 | 6.56012 | 52910.908 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1772825 | 4.82410 | 38909.005 | 90.81 |
| ^1B1 | 2 | 0.2575744 | 7.00895 | 56531.037 | 91.60 |
| ^1B1 | 3 | 0.3025455 | 8.23268 | 66401.067 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1620632 | 4.40996 | 35568.758 | 98.35 |
| ^3B1 | 2 | 0.2521553 | 6.86150 | 55341.699 | 97.95 |
| ^3B1 | 3 | 0.2912641 | 7.92570 | 63925.083 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1772825 | 4.82410 | 38909.005 | 90.81 |
| ^1B2 | 2 | 0.2575744 | 7.00895 | 56531.037 | 91.60 |
| ^1B2 | 3 | 0.3025455 | 8.23268 | 66401.067 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1620632 | 4.40996 | 35568.758 | 98.35 |
| ^3B2 | 2 | 0.2521553 | 6.86150 | 55341.699 | 97.95 |
| ^3B2 | 3 | 0.2912641 | 7.92570 | 63925.083 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3013846 | 8.20109 | 66146.283 | 91.42 |
| ^1A2 | 2 | 0.5490359 | 14.94003 | 120499.444 | 62.00 |
| ^1A2 | 3 | 0.5760069 | 15.67394 | 126418.899 | 78.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3012019 | 8.19612 | 66106.174 | 97.86 |
| ^3A2 | 2 | 0.5612348 | 15.27198 | 123176.796 | 97.90 |
| ^3A2 | 3 | 0.5811663 | 15.81434 | 127551.258 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9123494621
2 ^1A1 -7.8248053202
3 ^1A1 -7.8071403310
1 ^3A1 -7.9250425295
2 ^3A1 -7.8379113503
3 ^3A1 -7.8119902689
1 ^1B1 -7.8757876357
2 ^1B1 -7.7954957505
3 ^1B1 -7.7505245839
1 ^3B1 -7.8910069213
2 ^3B1 -7.8009147723
3 ^3B1 -7.7618059954
1 ^1B2 -7.8757876357
2 ^1B2 -7.7954957505
3 ^1B2 -7.7505245839
1 ^3B2 -7.8910069213
2 ^3B2 -7.8009147723
3 ^3B2 -7.7618059954
1 ^1A2 -7.7516854625
2 ^1A2 -7.5040342382
3 ^1A2 -7.4770632163
1 ^3A2 -7.7518682149
2 ^3A2 -7.4918353239
3 ^3A2 -7.4719038110
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2885.645 736.195
Date and time (Linux) : Sat Jan 18 07:49:11 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 48 minutes 9 seconds
Total wall time used in DALTON: 12 minutes 17 seconds
Date and time (Linux) : Sat Jan 18 07:49:11 2020
Host name : nazare095.cluster
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