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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-28.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 07:37:55 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 2.800
*******************************************************************
*********** 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 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164
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: 2.15 seconds
Total wall time used in HERMIT: 0.55 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
-2.486334 -0.581332 -0.168115 -0.068219
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 07:37:56 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 0.83 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -7.94175136349 7.33D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960108
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98194630569 1.51D-01 -4.02D-02 2 0 0 0
Virial theorem: -V/T = 1.987947
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98496764191 2.37D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.992750
@ MULPOP Li 0.26; H -0.26;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98508420967 3.40D-03 -1.17D-04 2 0 0 0
Virial theorem: -V/T = 1.993155
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 5 -7.98508784942 5.20D-04 -3.64D-06 2 0 0 0
Virial theorem: -V/T = 1.993115
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 6 -7.98508794264 6.16D-05 -9.32D-08 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 7 -7.98508794446 1.89D-05 -1.82D-09 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 8 -7.98508794470 3.56D-06 -2.31D-10 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 9 -7.98508794470 2.70D-07 -7.35D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.985087944703 2.70D-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 -2.43541421 -0.30772636 -0.00300157 0.05253277 0.05739733
0.14429142 0.16829986 0.17794512 0.21682540 0.34374123
0.39281691 0.41986695 0.45810743 0.50832235 0.53924162
0.67512798 0.77712646 0.81648883 0.96804454 0.99546340
1.23742920 1.24182160
2 B1 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
3 B2 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
4 A2 0.16829986 0.45810743 0.50832235 0.99546340 1.23742920
1.24289228 1.35808489 1.97537557 2.66513601 6.34997464
8.59871718
E(LUMO) : -0.00300157 au (symmetry 1)
- E(HOMO) : -0.30772636 au (symmetry 1)
------------------------------------------
gap : 0.30472478 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.394 0.395
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.985087944703
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.056516516132
@ Final gradient norm: 0.000000269565
Date and time (Linux) : Sat Jan 18 07:37:56 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 1.0024 -0.0077 -0.0042 -0.0591 -0.0003 0.0448 -0.0000
2 Li :s 0.0103 0.1962 -0.0871 -0.0105 0.0858 0.0883 -0.0000
3 Li :s 0.0161 0.0818 -9.3574 -32.7670 -16.5218 28.3776 -0.0000
4 Li :s -0.0072 0.3917 16.3279 58.8275 27.9238 -48.9884 0.0000
5 Li :s 0.0004 0.0217 -2.3918 -6.2655 -2.4736 3.5327 -0.0000
6 Li :pz -0.0219 0.0740 0.0340 -0.0128 -0.0389 -0.0008 -0.0000
7 Li :pz 0.0178 0.1692 -0.0604 0.2090 -0.8492 -0.0065 0.0000
8 Li :pz 0.0011 0.0633 -0.0214 0.2569 -1.8430 -0.8890 0.0000
9 Li :pz -0.0004 0.0055 0.5113 -0.5788 1.5231 0.5607 -0.0000
10 Li :dxx -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 -0.4038
11 Li :dyy -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 0.4038
12 Li :dzz -0.0050 0.0158 -0.0276 0.1601 -0.1817 0.2419 -0.0000
13 Li :dxx -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 1.8118
14 Li :dyy -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 -1.8118
15 Li :dzz -0.0042 -0.0113 0.0208 -0.5843 0.2434 -1.2465 0.0000
16 Li :dxx 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 -0.9043
17 Li :dyy 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 0.9043
18 Li :dzz -0.0000 -0.0231 -1.8721 -6.2546 -3.3544 6.5237 -0.0000
19 Li :fxxz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 -0.0137
20 Li :fyyz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 0.0137
21 Li :fzzz -0.0039 0.0055 -0.0074 0.0116 -0.0520 -0.0222 0.0000
22 Li :fxxz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 0.0423
23 Li :fyyz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 -0.0423
24 Li :fzzz -0.0023 -0.0035 0.0095 -0.0182 0.0671 0.0728 -0.0000
25 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 -0.1380
26 Li :g500 0.0006 0.0005 0.0143 0.0041 0.0329 -0.1218 0.0000
27 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 -0.1379
28 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 0.1380
29 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 0.1379
30 Li :g500 -0.0005 0.0029 -0.0108 0.0390 -0.0535 0.1000 -0.0000
31 H :s 0.0107 0.7866 0.1214 0.0405 -0.1251 0.1629 0.0000
32 H :s -0.0014 -0.0310 -0.0069 0.0088 -0.0221 -0.0673 0.0000
33 H :s 0.0201 -0.1653 0.1113 -0.2298 0.7769 0.4500 -0.0000
34 H :s 0.0014 0.0197 0.1750 -0.2815 0.9414 -0.7311 0.0000
36 H :pz -0.0050 -0.0146 -0.0003 -0.0171 0.0387 -0.0059 0.0000
37 H :pz -0.0087 0.0107 -0.0549 0.0964 -0.3427 -0.0985 0.0000
41 H :dxx -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 -0.0002
42 H :dyy -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 0.0002
43 H :dzz 0.0009 0.0035 0.0021 -0.0031 0.0109 0.0025 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0723 -0.0649 -0.0799 -0.0461 0.0127
2 Li :s 0.3115 -0.0771 -0.0868 -0.2546 0.2484
3 Li :s 61.0514 3.0025 -32.8264 51.1230 -43.7558
4 Li :s -104.2061 1.9196 50.7920 -91.2788 75.1034
5 Li :s 6.8313 -0.4633 -2.3727 4.5500 -3.5563
6 Li :pz -0.0288 -0.0700 -0.0919 0.0069 0.0108
7 Li :pz 0.1597 2.0756 -0.8416 0.4034 -0.2721
8 Li :pz 0.6367 4.8015 -1.5877 -1.3185 -1.0307
9 Li :pz -0.2507 -1.2412 -0.0452 0.1417 0.2496
10 Li :dxx 0.0085 -0.1406 0.0491 -0.0988 -0.5098
11 Li :dyy 0.0085 -0.1406 0.0491 -0.0988 -0.5098
12 Li :dzz -0.1366 0.5846 0.1451 0.9773 0.5422
13 Li :dxx -0.0094 0.5090 -0.4121 0.5046 2.3287
14 Li :dyy -0.0094 0.5090 -0.4121 0.5046 2.3287
15 Li :dzz 1.0434 -1.3315 0.5225 -3.5433 -2.8101
16 Li :dxx 12.2476 -0.3825 -6.2178 11.0684 -9.8334
17 Li :dyy 12.2476 -0.3825 -6.2178 11.0684 -9.8334
18 Li :dzz 11.7288 1.6640 -8.2287 11.1218 -8.8921
19 Li :fxxz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
20 Li :fyyz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
21 Li :fzzz 0.0374 0.1004 0.1591 0.1123 -0.0215
22 Li :fxxz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
23 Li :fyyz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
24 Li :fzzz -0.0636 -0.0950 -0.3748 -0.1311 0.1062
25 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
26 Li :g500 0.0433 -0.0971 0.0202 -0.0631 -0.3678
27 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
28 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
29 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
30 Li :g500 -0.0377 0.1699 0.0045 0.3313 0.1969
31 H :s -0.0327 -0.3889 0.2789 -0.1477 -0.1842
32 H :s 0.0318 0.0238 0.2047 0.0760 -0.0167
33 H :s -0.5466 -1.2853 -2.8225 -1.9417 -0.0011
34 H :s -0.0942 -6.2344 8.5229 4.3826 1.2874
35 H :pz -0.0038 0.0988 -0.1860 -0.1386 -0.0484
36 H :pz 0.0084 -0.3758 0.7023 0.5130 0.1655
37 H :pz 0.1831 0.9687 0.2689 0.2632 -0.1908
41 H :dxx 0.0062 -0.0173 0.0787 0.0306 0.0012
42 H :dyy 0.0062 -0.0173 0.0787 0.0306 0.0012
43 H :dzz -0.0045 -0.0494 0.0381 0.0310 0.0237
44 H :fxxz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
45 H :fyyz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
46 H :fzzz -0.0014 0.0364 -0.0708 -0.0540 -0.0182
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
2 Li :px 0.1772 0.2901 0.0458 -1.6675 -0.1441 -0.0000 0.1438
3 Li :px -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
4 Li :px 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
5 Li :dxz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
6 Li :dxz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
7 Li :dxz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
8 Li :fxxx -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
9 Li :fxyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
10 Li :fxzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
11 Li :fxxx 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
12 Li :fxyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
13 Li :fxzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
17 H :px -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
18 H :px 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
19 H :px -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
21 H :dxz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
22 H :fxxx -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
23 H :fxyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
24 H :fxzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
Orbital 8 9 10
1 Li :px 0.3378 0.0096 -0.0555
2 Li :px -0.1887 -0.4942 -0.8861
3 Li :px 2.3572 0.1597 0.0573
4 Li :px -0.6376 -0.0330 -0.0109
5 Li :dxz -0.1249 2.5907 -1.7464
6 Li :dxz 0.2632 -10.4294 5.5651
7 Li :dxz -0.0168 1.2078 -0.8201
8 Li :fxxx 0.1721 0.0036 -0.0092
9 Li :fxyy 0.1721 0.0036 -0.0092
10 Li :fxzz 0.1913 -0.0896 0.0429
11 Li :fxxx -0.4770 0.0522 0.1335
12 Li :fxyy -0.4770 0.0522 0.1335
13 Li :fxzz -0.5206 -0.3868 -0.4914
14 Li :g500 -0.0342 0.8766 -0.6327
15 Li :g500 -0.0342 0.8766 -0.6327
16 Li :g500 -0.0338 0.8966 -0.6205
17 H :px 0.0470 0.7198 0.8258
18 H :px -0.1742 -2.6459 -3.0618
19 H :px 0.0939 1.9987 2.4441
21 H :dxz 0.0152 -0.0097 -0.0279
22 H :fxxx 0.0175 0.2645 0.3067
23 H :fxyy 0.0175 0.2645 0.3067
24 H :fxzz 0.0170 0.2701 0.3047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
2 Li :py 0.1772 0.2901 0.0458 -1.6675 -0.1441 0.0000 0.1438
3 Li :py -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
4 Li :py 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
5 Li :dyz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
6 Li :dyz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
7 Li :dyz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
8 Li :fxxy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
9 Li :fyyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
10 Li :fyzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
11 Li :fxxy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
12 Li :fyyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
13 Li :fyzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
17 H :py -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
18 H :py 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
19 H :py -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
21 H :dyz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
22 H :fxxy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
23 H :fyyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
24 H :fyzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
Orbital 8 9 10
1 Li :py 0.3378 0.0096 -0.0555
2 Li :py -0.1887 -0.4942 -0.8861
3 Li :py 2.3572 0.1597 0.0573
4 Li :py -0.6376 -0.0330 -0.0109
5 Li :dyz -0.1249 2.5907 -1.7464
6 Li :dyz 0.2632 -10.4294 5.5651
7 Li :dyz -0.0168 1.2078 -0.8201
8 Li :fxxy 0.1721 0.0036 -0.0092
9 Li :fyyy 0.1721 0.0036 -0.0092
10 Li :fyzz 0.1913 -0.0896 0.0429
11 Li :fxxy -0.4770 0.0522 0.1335
12 Li :fyyy -0.4770 0.0522 0.1335
13 Li :fyzz -0.5206 -0.3868 -0.4914
14 Li :g500 -0.0342 0.8766 -0.6327
15 Li :g500 -0.0342 0.8766 -0.6327
16 Li :g500 -0.0338 0.8966 -0.6205
17 H :py 0.0470 0.7198 0.8258
18 H :py -0.1742 -2.6459 -3.0618
19 H :py 0.0939 1.9987 2.4441
21 H :dyz 0.0152 -0.0097 -0.0279
22 H :fxxy 0.0175 0.2645 0.3067
23 H :fyyy 0.0175 0.2645 0.3067
24 H :fyzz 0.0170 0.2701 0.3047
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8077 -1.6844 -0.8145 3.0912 -0.0834 0.0000 0.2402
2 Li :dxy 3.6237 7.7924 3.8331 -11.5075 0.3376 -0.0000 -0.8703
3 Li :dxy -1.8085 -1.6580 -0.7468 1.4427 -0.0398 0.0000 0.0917
4 Li :fxyz -0.0274 0.1585 -0.3690 -0.1448 -0.3649 0.0000 1.5483
5 Li :fxyz 0.0847 -0.5908 1.1409 0.0829 0.2933 -0.0000 -0.9855
6 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 0.2887 0.0588
7 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 -0.2887 0.0588
8 Li :g500 -0.2758 -0.5774 -0.3144 1.0817 0.6266 0.0000 0.2450
9 H :dxy 0.0000 -0.0006 0.0012 0.0009 0.0131 0.0000 0.0021
10 H :dxy -0.0003 0.0029 0.0033 -0.0039 -0.0840 -0.0000 -0.0085
11 H :fxyz -0.0004 0.0021 -0.0054 -0.0003 0.0172 -0.0000 0.0156
Orbital 8 9 10
1 Li :dxy -0.8223 -0.1499 0.1223
2 Li :dxy 9.9208 0.3404 -0.1281
3 Li :dxy -0.9581 -0.0197 0.0164
4 Li :fxyz -0.0008 -0.4613 0.2332
5 Li :fxyz -0.0071 0.0436 -0.1330
6 Li :g500 -1.0954 -0.0002 -0.0016
7 Li :g500 -1.0954 -0.0002 -0.0016
8 Li :g500 -1.1022 -0.3732 0.0777
9 H :dxy -0.0023 -0.1565 -0.0619
10 H :dxy 0.0203 1.3175 -0.0891
11 H :fxyz -0.0020 0.0090 1.0148
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:37:56 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 : -8.0434438794810639
Iter. 1: Coupled cluster CC2 energy : -8.0434403613459331
Iter. 2: Coupled cluster CC2 energy : -8.0435549884261572
Iter. 3: Coupled cluster CC2 energy : -8.0435593409002255
Iter. 4: Coupled cluster CC2 energy : -8.0435559803712149
Iter. 5: Coupled cluster CC2 energy : -8.0435567048119374
Iter. 6: Coupled cluster CC2 energy : -8.0435568111751135
Iter. 7: Coupled cluster CC2 energy : -8.0435567616534396
Iter. 8: Coupled cluster CC2 energy : -8.0435567656214157
CC2 energy converged to within 0.10D-07 is -8.043556765621
Final 2-norm of the CC vector function: 5.35373717D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total MP2 energy: -8.0434438795
Total CC2 energy: -8.0435567656
+--------------------------------------------+
! 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 0.1475023871 4.0137441269
2 0.2330085711 6.3404857526
3 0.2494309624 6.7873617515
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896054378533035
@@ 1 2 -7.810548194514437
@@ 1 3 -7.794125803231085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9070 %
Double Excitation Contribution : 4.0930 %
||T1||/||T2|| : 4.8406
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 | | 0.849680 |
| 1 1 | 2 2 | 46 | | -0.241017 |
| 1 1 | 3 2 | 47 | | -0.376919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.075945 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.105130 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058379 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064448 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045081 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.041944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6476 %
Double Excitation Contribution : 4.3524 %
||T1||/||T2|| : 4.6878
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 | | 0.213429 |
| 1 1 | 2 2 | 46 | | 0.902458 |
| 1 1 | 6 2 | 50 | | 0.210092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082467 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.088542 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063722 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.084971 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.060062 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2188 %
Double Excitation Contribution : 3.7812 %
||T1||/||T2|| : 5.0444
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 | | 0.433763 |
| 1 1 | 3 2 | 47 | | 0.846839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049487 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.039499 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.078358 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.064152 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078817 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.051030 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.040126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038891
--------------------------
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 0.1294632904 3.5228753354
2 0.2174064324 5.9159299615
3 0.2432296598 6.6186157249
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.914093475249266
@@ 1 2 -7.826150333230395
@@ 1 3 -7.800327105789546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.0067 % / 0.5196 %
||T1||/||T2|| : 13.7481
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 | | 0.808668 |
| 1 1 | 3 2 | 47 | | -0.468011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.017402 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025449 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026223 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021679 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019623 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015345 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.019801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.0026 % / 0.7214 %
||T1||/||T2|| : 11.7106
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 | | 0.803998 |
| 1 1 | 3 2 | 47 | | -0.360533 |
| 1 1 | 4 2 | 48 | | 0.227748 |
| 1 1 | 7 2 | 51 | | -0.285139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.032328 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.020081 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027117 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.025993 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031561 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.026233 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.017537 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.018691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.0039 % / 1.1171 %
||T1||/||T2|| : 9.3917
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 | | 0.557473 |
| 1 1 | 2 2 | 46 | | 0.396413 |
| 1 1 | 3 2 | 47 | | 0.625414 |
| 1 1 | 6 2 | 50 | | 0.275705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.059726 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032063 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026498 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.022039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
*******************************************************************************
--------------------------
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 0.1835703907 4.9952044302
2 0.2614217880 7.1136487143
3 0.3082678363 8.3883945342
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859986374947399
@@ 2 2 -7.782134977613492
@@ 2 3 -7.735288929280418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3860 %
Double Excitation Contribution : 4.6140 %
||T1||/||T2|| : 4.5468
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 | | 0.770650 |
| 2 1 | 2 2 | 26 | | -0.546286 |
| 2 1 | 3 2 | 27 | | 0.196913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5222 %
Double Excitation Contribution : 4.4778 %
||T1||/||T2|| : 4.6187
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 | | 0.587841 |
| 2 1 | 2 2 | 26 | | 0.734501 |
| 2 1 | 4 2 | 28 | | 0.248056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9370 %
Double Excitation Contribution : 4.0630 %
||T1||/||T2|| : 4.8592
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 | | 0.948899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
*******************************************************************************
--------------------------
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 0.1663682623 4.5271107046
2 0.2552871371 6.9467163728
3 0.2951245860 8.0307485002
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.877188503364828
@@ 2 2 -7.788269628474789
@@ 2 3 -7.748432179593141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4181 %
Double Excitation Contribution (+/-): 0.0051 % / 0.5768 %
||T1||/||T2|| : 13.0709
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 | | 0.688320 |
| 2 1 | 2 2 | 26 | | -0.593033 |
| 2 1 | 3 2 | 27 | | 0.325441 |
| 2 1 | 4 2 | 28 | | -0.206581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.0037 % / 1.0404 %
||T1||/||T2|| : 9.7353
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 | | 0.709569 |
| 2 1 | 2 2 | 26 | | 0.597861 |
| 2 1 | 3 2 | 27 | | -0.227053 |
| 2 1 | 4 2 | 28 | | 0.246559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.0036 % / 0.8257 %
||T1||/||T2|| : 10.9352
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 | | 0.408053 |
| 2 1 | 3 2 | 27 | | 0.878483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
*******************************************************************************
--------------------------
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 0.1835703907 4.9952044302
2 0.2614217880 7.1136487143
3 0.3082678363 8.3883945342
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859986374947395
@@ 3 2 -7.782134977613490
@@ 3 3 -7.735288929280414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3860 %
Double Excitation Contribution : 4.6140 %
||T1||/||T2|| : 4.5468
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 | | 0.770650 |
| 3 1 | 2 2 | 26 | | -0.546286 |
| 3 1 | 3 2 | 27 | | 0.196913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.073653 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.072869 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063703 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063253 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.047655 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052927 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.050044 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5222 %
Double Excitation Contribution : 4.4778 %
||T1||/||T2|| : 4.6187
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 | | 0.587841 |
| 3 1 | 2 2 | 26 | | 0.734501 |
| 3 1 | 4 2 | 28 | | 0.248056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057987 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.057387 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.047365 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059628 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042887 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063498 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068638 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.055254 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058534 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.044091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9370 %
Double Excitation Contribution : 4.0630 %
||T1||/||T2|| : 4.8592
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 | | 0.948899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.064868 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.073799 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065668 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088386 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.060277 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.044282 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.049152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
*******************************************************************************
--------------------------
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 0.1663682623 4.5271107046
2 0.2552871371 6.9467163728
3 0.2951245860 8.0307485002
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.877188503364827
@@ 3 2 -7.788269628474789
@@ 3 3 -7.748432179593136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4181 %
Double Excitation Contribution (+/-): 0.0051 % / 0.5768 %
||T1||/||T2|| : 13.0709
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 | | 0.688320 |
| 3 1 | 2 2 | 26 | | -0.593033 |
| 3 1 | 3 2 | 27 | | 0.325441 |
| 3 1 | 4 2 | 28 | | -0.206581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.023193 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025188 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020774 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025068 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018844 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.015789 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.016416 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.0037 % / 1.0404 %
||T1||/||T2|| : 9.7353
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 | | 0.709569 |
| 3 1 | 2 2 | 26 | | 0.597861 |
| 3 1 | 3 2 | 27 | | -0.227053 |
| 3 1 | 4 2 | 28 | | 0.246559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034313 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037497 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029814 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035950 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026872 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024232 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.023061 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.0036 % / 0.8257 %
||T1||/||T2|| : 10.9352
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 | | 0.408053 |
| 3 1 | 3 2 | 27 | | 0.878483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.019897 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018549 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021354 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033190 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033146 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026120 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027983 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.025173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
*******************************************************************************
--------------------------
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 0.3060241729 8.3273413463
2 0.5673496566 15.4383694860
3 0.5887643429 16.0210927440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.737532592721955
@@ 4 2 -7.476207109064490
@@ 4 3 -7.454792422713745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5349 %
Double Excitation Contribution : 4.4651 %
||T1||/||T2|| : 4.6256
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 | | 0.967669 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.084421 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.085921 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078102 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077814 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.059949 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043699 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.045823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9378 %
Double Excitation Contribution : 5.0622 %
||T1||/||T2|| : 4.3306
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 | | 0.801633 |
| 4 1 | 3 2 | 14 | | 0.532093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.047313 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066346 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.068169 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058797 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057672 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.045460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4786 %
Double Excitation Contribution : 4.5214 %
||T1||/||T2|| : 4.5953
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 | | -0.546411 |
| 4 1 | 3 2 | 14 | | 0.806141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.047529 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.051749 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051233 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.050856 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.054562 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.051621 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059320 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.043266 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | 3507 | -0.043220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042527
*******************************************************************************
--------------------------
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 0.3069483122 8.3524884551
2 0.5677385400 15.4489515421
3 0.5873845939 15.9835478624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.736608453451645
@@ 4 2 -7.475818225646019
@@ 4 3 -7.456172171765006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1083 %
Double Excitation Contribution (+/-): 0.0032 % / 0.8885 %
||T1||/||T2|| : 10.5424
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 | | 0.984633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.037665 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.039730 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033242 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038460 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.028762 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022648 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.020518 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.023771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.0039 % / 0.8080 %
||T1||/||T2|| : 11.0526
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 | | 0.741891 |
| 4 1 | 3 2 | 14 | | 0.644812 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.027728 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.028419 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025068 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025451 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018956 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.018865 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1765 %
Double Excitation Contribution (+/-): 0.0039 % / 0.8196 %
||T1||/||T2|| : 10.9742
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 | | -0.652711 |
| 4 1 | 3 2 | 14 | | 0.748017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026707 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027436 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023527 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024637 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018239 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.023936 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.025006 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020545 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022980 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.018721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018149
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 : -8.0435567656214157
Iter. 1: Coupled cluster CCSD energy : -8.0519887149648639
Iter. 2: Coupled cluster CCSD energy : -8.0552321717371722
Iter. 3: Coupled cluster CCSD energy : -8.0552396485023809
Iter. 4: Coupled cluster CCSD energy : -8.0552057981945548
Iter. 5: Coupled cluster CCSD energy : -8.0552350430956885
Iter. 6: Coupled cluster CCSD energy : -8.0552444804940819
Iter. 7: Coupled cluster CCSD energy : -8.0552427879766917
Iter. 8: Coupled cluster CCSD energy : -8.0552432367063176
Iter. 9: Coupled cluster CCSD energy : -8.0552432692992362
Iter. 10: Coupled cluster CCSD energy : -8.0552432587789351
Iter. 11: Coupled cluster CCSD energy : -8.0552432619974397
CCSD energy converged to within 0.10D-07 is -8.055243261997
Final 2-norm of the CC vector function: 1.17626461D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0435567656
Total CCSD energy: -8.0552432620
+--------------------------------------------+
! 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 0.1387758160 3.7762820494
2 0.2262867080 6.1575745527
3 0.2437368509 6.6324170952
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.916467445955757
@@ 1 2 -7.828956554009682
@@ 1 3 -7.811506411127181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1158 %
Double Excitation Contribution : 8.8842 %
||T1||/||T2|| : 3.2025
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 | | 0.821948 |
| 1 1 | 2 2 | 46 | | -0.233496 |
| 1 1 | 3 2 | 47 | | -0.377904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.087410 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.135716 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087453 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101108 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067212 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.075687 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.059934 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190909
Printed all double excitations greater than 0.059613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4216 %
Double Excitation Contribution : 8.5784 %
||T1||/||T2|| : 3.2645
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 | | 0.877987 |
| 1 1 | 3 2 | 47 | | -0.202061 |
| 1 1 | 6 2 | 50 | | 0.206481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.096829 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109488 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.086694 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117081 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087532 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066218 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.068801 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.191229
Printed all double excitations greater than 0.058578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6099 %
Double Excitation Contribution : 7.3901 %
||T1||/||T2|| : 3.5400
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 | | 0.453343 |
| 1 1 | 3 2 | 47 | | 0.810543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.094088 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084417 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.113627 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072616 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070689 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061203 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054370
--------------------------
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 0.1256726125 3.4197257423
2 0.2132286256 5.8022460562
3 0.2385003498 6.4899246530
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929570649538630
@@ 1 2 -7.842014636379762
@@ 1 3 -7.816742912181698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7297 %
Double Excitation Contribution (+/-): 0.0093 % / 1.2610 %
||T1||/||T2|| : 8.8160
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 | | 0.812511 |
| 1 1 | 3 2 | 47 | | -0.458664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.022973 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034640 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040581 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033126 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030900 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027218 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.035956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3717 %
Double Excitation Contribution (+/-): 0.0028 % / 1.6255 %
||T1||/||T2|| : 7.7726
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 | | 0.813653 |
| 1 1 | 3 2 | 47 | | -0.357275 |
| 1 1 | 4 2 | 48 | | 0.223203 |
| 1 1 | 7 2 | 51 | | -0.275350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042510 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041125 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036233 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047871 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029588 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031343 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9364 %
Double Excitation Contribution (+/-): 0.0046 % / 2.0589 %
||T1||/||T2|| : 6.8891
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 | | 0.552015 |
| 1 1 | 2 2 | 46 | | 0.354523 |
| 1 1 | 3 2 | 47 | | 0.647958 |
| 1 1 | 6 2 | 50 | | 0.271716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067480 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035481 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043874 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029047 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029027 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028730
*******************************************************************************
--------------------------
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 0.1751653040 4.7664903886
2 0.2552422636 6.9454953014
3 0.3002303548 8.1696835370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.880077957953840
@@ 2 2 -7.800000998397599
@@ 2 3 -7.755012907157599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8031 %
Double Excitation Contribution : 9.1969 %
||T1||/||T2|| : 3.1422
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 | | 0.739365 |
| 2 1 | 2 2 | 26 | | -0.543695 |
| 2 1 | 3 2 | 27 | | 0.203634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190581
Printed all double excitations greater than 0.060653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6037 %
Double Excitation Contribution : 8.3963 %
||T1||/||T2|| : 3.3030
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 | | 0.594905 |
| 2 1 | 2 2 | 26 | | 0.701482 |
| 2 1 | 4 2 | 28 | | 0.247249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4645 %
Double Excitation Contribution : 8.5355 %
||T1||/||T2|| : 3.2735
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 | | 0.921845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058431
*******************************************************************************
--------------------------
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 0.1604097469 4.3649712545
2 0.2500683427 6.8047057526
3 0.2884880312 7.8501586580
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.894833515075708
@@ 2 2 -7.805174919272449
@@ 2 3 -7.766755230758626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3416 %
Double Excitation Contribution (+/-): 0.0072 % / 1.6512 %
||T1||/||T2|| : 7.7007
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 | | 0.687234 |
| 2 1 | 2 2 | 26 | | -0.593389 |
| 2 1 | 3 2 | 27 | | 0.314568 |
| 2 1 | 4 2 | 28 | | -0.205520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9490 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0463 %
||T1||/||T2|| : 6.9106
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 | | 0.701767 |
| 2 1 | 2 2 | 26 | | 0.603822 |
| 2 1 | 3 2 | 27 | | -0.207757 |
| 2 1 | 4 2 | 28 | | 0.253616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0453 %
Double Excitation Contribution (+/-): 0.0042 % / 1.9505 %
||T1||/||T2|| : 7.0823
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 | | 0.376304 |
| 2 1 | 3 2 | 27 | | 0.885762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027962
*******************************************************************************
--------------------------
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 0.1751653040 4.7664903886
2 0.2552422636 6.9454953014
3 0.3002303548 8.1696835370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.880077957953842
@@ 3 2 -7.800000998397600
@@ 3 3 -7.755012907157595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8031 %
Double Excitation Contribution : 9.1969 %
||T1||/||T2|| : 3.1422
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 | | 0.739365 |
| 3 1 | 2 2 | 26 | | -0.543695 |
| 3 1 | 3 2 | 27 | | 0.203634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083037 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.090191 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078686 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092384 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067301 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.063867 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068720 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065770 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068953 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062942 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.063954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190581
Printed all double excitations greater than 0.060653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6037 %
Double Excitation Contribution : 8.3963 %
||T1||/||T2|| : 3.3030
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 | | 0.594905 |
| 3 1 | 2 2 | 26 | | 0.701482 |
| 3 1 | 4 2 | 28 | | 0.247249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061354 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069074 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080254 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062169 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076099 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.084198 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.072922 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083522 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060779 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063850 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4645 %
Double Excitation Contribution : 8.5355 %
||T1||/||T2|| : 3.2735
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 | | 0.921845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.091034 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.106765 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092928 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127654 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.090865 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068314 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076342 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.084900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058431
*******************************************************************************
--------------------------
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 0.1604097469 4.3649712545
2 0.2500683427 6.8047057526
3 0.2884880312 7.8501586580
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.894833515075709
@@ 3 2 -7.805174919272453
@@ 3 3 -7.766755230758624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3416 %
Double Excitation Contribution (+/-): 0.0072 % / 1.6512 %
||T1||/||T2|| : 7.7007
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 | | 0.687234 |
| 3 1 | 2 2 | 26 | | -0.593389 |
| 3 1 | 3 2 | 27 | | 0.314568 |
| 3 1 | 4 2 | 28 | | -0.205520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033445 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037269 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031674 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039556 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029275 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026810 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029525 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026770 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029594 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9490 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0463 %
||T1||/||T2|| : 6.9106
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 | | 0.701767 |
| 3 1 | 2 2 | 26 | | 0.603822 |
| 3 1 | 3 2 | 27 | | -0.207757 |
| 3 1 | 4 2 | 28 | | 0.253616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037636 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043027 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035889 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047760 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036720 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029593 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032203 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030810 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.032770 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0453 %
Double Excitation Contribution (+/-): 0.0042 % / 1.9505 %
||T1||/||T2|| : 7.0823
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 | | 0.376304 |
| 3 1 | 3 2 | 27 | | 0.885762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028203 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046558 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049156 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039159 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047688 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038875 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032532 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030355 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027962
*******************************************************************************
--------------------------
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 0.2990893775 8.1386359640
2 0.5482108625 14.9175764085
3 0.5737693814 15.6130590856
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.756153884506642
@@ 4 2 -7.507032399464364
@@ 4 3 -7.481473880580644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4162 %
Double Excitation Contribution : 8.5838 %
||T1||/||T2|| : 3.2634
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 | | 0.946005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.100765 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.111214 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096286 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117378 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086832 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.077618 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073217 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5115 %
Double Excitation Contribution : 35.4885 %
||T1||/||T2|| : 1.3483
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 | | 0.479869 |
| 4 1 | 3 2 | 14 | | 0.625684 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.127189 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.154962 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.131568 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.154962 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.180077 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.163879 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.131568 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.163879 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.125139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.160638
Printed all double excitations greater than 0.119144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0513 %
Double Excitation Contribution : 20.9487 %
||T1||/||T2|| : 1.9426
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 | | -0.818522 |
| 4 1 | 3 2 | 14 | | 0.341350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.106203 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.109680 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.106675 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.109680 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092519 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.103340 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.106676 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.103340 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.102636 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.096597 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.103660 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091832 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.177822
Printed all double excitations greater than 0.091539
*******************************************************************************
--------------------------
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 0.2988960074 8.1333740972
2 0.5592331944 15.2175093149
3 0.5788775966 15.7520606916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.756347254561825
@@ 4 2 -7.496010067631130
@@ 4 3 -7.476365665398623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8617 %
Double Excitation Contribution (+/-): 0.0038 % / 2.1345 %
||T1||/||T2|| : 6.7651
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 | | 0.978086 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051277 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.056786 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048530 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060184 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044484 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040186 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037485 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1037 %
||T1||/||T2|| : 6.8134
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 | | 0.756758 |
| 4 1 | 3 2 | 14 | | 0.616225 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.039819 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043297 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038106 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043452 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031022 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.032735 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034661 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.030993 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033295 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8757 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1197 %
||T1||/||T2|| : 6.7877
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 | | -0.622358 |
| 4 1 | 3 2 | 14 | | 0.764772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033300 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036560 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032143 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037556 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038028 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.041869 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034889 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043711 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032477 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029150
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 : -8.0552432619974397
Iter. 1: Coupled cluster CC3 energy : -8.0553516919790713
Iter. 2: Coupled cluster CC3 energy : -8.0553701499067358
Iter. 3: Coupled cluster CC3 energy : -8.0553776833778237
Iter. 4: Coupled cluster CC3 energy : -8.0553793875938222
Iter. 5: Coupled cluster CC3 energy : -8.0553793611876738
Iter. 6: Coupled cluster CC3 energy : -8.0553792514352711
Iter. 7: Coupled cluster CC3 energy : -8.0553792644280016
Iter. 8: Coupled cluster CC3 energy : -8.0553792777750779
Iter. 9: Coupled cluster CC3 energy : -8.0553792799903938
CC3 energy converged to within 0.10D-07 is -8.055379279990
Final 2-norm of the CC vector function: 1.84580903D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0552432620
Total CC3 energy: -8.0553792800
+--------------------------------------------+
! 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= 0.243737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384911430 3.7685357026
2 0.2262552353 6.1567181385
3 0.2436644977 6.6304482654
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.916888136963252
@@ 1 2 -7.829124044644137
@@ 1 3 -7.811714782286283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.820506 |
| 1 1 | 2 2 | 46 | | -0.233476 |
| 1 1 | 3 2 | 47 | | -0.378155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3278 %
Double Excitation Contribution : 8.6722 %
||T1||/||T2|| : 3.2452
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 | | 0.877443 |
| 1 1 | 3 2 | 47 | | -0.201642 |
| 1 1 | 6 2 | 50 | | 0.206599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5067 %
Double Excitation Contribution : 7.4933 %
||T1||/||T2|| : 3.5136
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 | | 0.454355 |
| 1 1 | 3 2 | 47 | | 0.809423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192361
Printed all double excitations greater than 0.054748
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= 0.243664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138491 3.768536
2 0.226255 6.156718
3 0.243664 6.630448
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 -7.811714780979909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.820506 |
| 1 1 | 2 2 | 46 | | -0.233476 |
| 1 1 | 3 2 | 47 | | -0.378155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3278 %
Double Excitation Contribution : 8.6722 %
||T1||/||T2|| : 3.2452
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 | | 0.877443 |
| 1 1 | 3 2 | 47 | | -0.201642 |
| 1 1 | 6 2 | 50 | | 0.206599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5067 %
Double Excitation Contribution : 7.4933 %
||T1||/||T2|| : 3.5136
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 | | 0.454355 |
| 1 1 | 3 2 | 47 | | 0.809423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.095079 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085001 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114540 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.072664 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071458 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.061550 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.069508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192361
Printed all double excitations greater than 0.054748
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= 0.226255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138492 3.768564
2 0.226256 6.156728
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 -7.829123687042004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.820506 |
| 1 1 | 2 2 | 46 | | -0.233475 |
| 1 1 | 3 2 | 47 | | -0.378155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3278 %
Double Excitation Contribution : 8.6722 %
||T1||/||T2|| : 3.2452
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 | | 0.877444 |
| 1 1 | 3 2 | 47 | | -0.201641 |
| 1 1 | 6 2 | 50 | | 0.206599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.097833 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.110410 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.087158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117693 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087691 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066769 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.069067 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.075684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058897
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138497 3.768703
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 -7.916881978624458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.820506 |
| 1 1 | 2 2 | 46 | | -0.233475 |
| 1 1 | 3 2 | 47 | | -0.378155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.088567 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.137603 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.088157 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102076 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067202 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076633 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.060338 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060271
--------------------------
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= 0.238500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1256524184 3.4191762339
2 0.2132422954 5.8026180300
3 0.2384771092 6.4892922434
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929726861591995
@@ 1 2 -7.842136984588519
@@ 1 3 -7.816902170802615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
||T1||/||T2|| : 8.7358
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 | | 0.812362 |
| 1 1 | 3 2 | 47 | | -0.458591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3479 %
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
||T1||/||T2|| : 7.7156
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 | | 0.813785 |
| 1 1 | 3 2 | 47 | | -0.356949 |
| 1 1 | 4 2 | 48 | | 0.223318 |
| 1 1 | 7 2 | 51 | | -0.275178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0884 %
||T1||/||T2|| : 6.8389
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 | | 0.552220 |
| 1 1 | 2 2 | 46 | | 0.353604 |
| 1 1 | 3 2 | 47 | | 0.648151 |
| 1 1 | 6 2 | 50 | | 0.271612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028937
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= 0.238477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125652 3.419176
2 0.213242 5.802618
3 0.238477 6.489292
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 -7.816902171341667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
||T1||/||T2|| : 8.7358
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 | | 0.812362 |
| 1 1 | 3 2 | 47 | | -0.458591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3479 %
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
||T1||/||T2|| : 7.7156
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 | | 0.813785 |
| 1 1 | 3 2 | 47 | | -0.356949 |
| 1 1 | 4 2 | 48 | | 0.223318 |
| 1 1 | 7 2 | 51 | | -0.275178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0884 %
||T1||/||T2|| : 6.8389
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 | | 0.552220 |
| 1 1 | 2 2 | 46 | | 0.353604 |
| 1 1 | 3 2 | 47 | | 0.648151 |
| 1 1 | 6 2 | 50 | | 0.271612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035646 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044200 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029040 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029210 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.032059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028937
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= 0.213242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125652 3.419161
2 0.213242 5.802606
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 -7.842137439349923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
||T1||/||T2|| : 8.7358
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 | | 0.812362 |
| 1 1 | 3 2 | 47 | | -0.458591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3479 %
Double Excitation Contribution (+/-): 0.0030 % / 1.6491 %
||T1||/||T2|| : 7.7156
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 | | 0.813785 |
| 1 1 | 3 2 | 47 | | -0.356949 |
| 1 1 | 4 2 | 48 | | 0.223318 |
| 1 1 | 7 2 | 51 | | -0.275178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043021 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041692 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.036489 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048255 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038508 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029887 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.031505 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125650 3.419108
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 -7.929729361682995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0097 % / 1.2837 %
||T1||/||T2|| : 8.7358
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 | | 0.812362 |
| 1 1 | 3 2 | 47 | | -0.458591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023189 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035020 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040858 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033347 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031187 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027337 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.036157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
*******************************************************************************
--------------------------
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= 0.300230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750209703 4.7625628688
2 0.2551662322 6.9434263806
3 0.3002017409 8.1689049125
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.880358309648722
@@ 2 2 -7.800213047835039
@@ 2 3 -7.755177539077716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738114 |
| 2 1 | 2 2 | 26 | | -0.543928 |
| 2 1 | 3 2 | 27 | | 0.203543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595545 |
| 2 1 | 2 2 | 26 | | 0.700066 |
| 2 1 | 4 2 | 28 | | 0.247426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3663 %
Double Excitation Contribution : 8.6337 %
||T1||/||T2|| : 3.2531
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 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058766
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= 0.300202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175021 4.762563
2 0.255166 6.943426
3 0.300202 8.168905
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 -7.755177538458696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738114 |
| 2 1 | 2 2 | 26 | | -0.543928 |
| 2 1 | 3 2 | 27 | | 0.203543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595545 |
| 2 1 | 2 2 | 26 | | 0.700066 |
| 2 1 | 4 2 | 28 | | 0.247426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3663 %
Double Excitation Contribution : 8.6337 %
||T1||/||T2|| : 3.2531
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 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058766
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= 0.255166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175023 4.762617
2 0.255168 6.943464
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 -7.800211661058562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738121 |
| 2 1 | 2 2 | 26 | | -0.543920 |
| 2 1 | 3 2 | 27 | | 0.203542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595538 |
| 2 1 | 2 2 | 26 | | 0.700072 |
| 2 1 | 4 2 | 28 | | 0.247428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175026 4.762712
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.880352843924651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738121 |
| 2 1 | 2 2 | 26 | | -0.543920 |
| 2 1 | 3 2 | 27 | | 0.203542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
*******************************************************************************
--------------------------
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= 0.288488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603665531 4.3637958914
2 0.2500413361 6.8039708650
3 0.2884699142 7.8496656672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.895012726869164
@@ 2 2 -7.805337943888675
@@ 2 3 -7.766909365829901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686898 |
| 2 1 | 2 2 | 26 | | -0.593557 |
| 2 1 | 3 2 | 27 | | 0.314340 |
| 2 1 | 4 2 | 28 | | -0.205832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
||T1||/||T2|| : 6.8610
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 | | 0.701945 |
| 2 1 | 2 2 | 26 | | 0.603585 |
| 2 1 | 3 2 | 27 | | -0.207063 |
| 2 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0164 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
||T1||/||T2|| : 7.0294
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 | | 0.375323 |
| 2 1 | 3 2 | 27 | | 0.886003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028168
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= 0.288470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160367 4.363796
2 0.250041 6.803971
3 0.288470 7.849666
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 -7.766909366218711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686898 |
| 2 1 | 2 2 | 26 | | -0.593557 |
| 2 1 | 3 2 | 27 | | 0.314340 |
| 2 1 | 4 2 | 28 | | -0.205832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
||T1||/||T2|| : 6.8610
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 | | 0.701945 |
| 2 1 | 2 2 | 26 | | 0.603585 |
| 2 1 | 3 2 | 27 | | -0.207063 |
| 2 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0164 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
||T1||/||T2|| : 7.0294
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 | | 0.375323 |
| 2 1 | 3 2 | 27 | | 0.886003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028168
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= 0.250041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160366 4.363781
2 0.250041 6.803951
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 -7.805338684283854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686900 |
| 2 1 | 2 2 | 26 | | -0.593555 |
| 2 1 | 3 2 | 27 | | 0.314339 |
| 2 1 | 4 2 | 28 | | -0.205831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0752 %
||T1||/||T2|| : 6.8610
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 | | 0.701943 |
| 2 1 | 2 2 | 26 | | 0.603586 |
| 2 1 | 3 2 | 27 | | -0.207064 |
| 2 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160365 4.363748
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 -7.895014502862294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686900 |
| 2 1 | 2 2 | 26 | | -0.593555 |
| 2 1 | 3 2 | 27 | | 0.314339 |
| 2 1 | 4 2 | 28 | | -0.205831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
*******************************************************************************
--------------------------
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= 0.300230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750209703 4.7625628688
2 0.2551662322 6.9434263806
3 0.3002017409 8.1689049125
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.880358309648722
@@ 3 2 -7.800213047835043
@@ 3 3 -7.755177539077738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738114 |
| 3 1 | 2 2 | 26 | | -0.543928 |
| 3 1 | 3 2 | 27 | | 0.203543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595545 |
| 3 1 | 2 2 | 26 | | 0.700066 |
| 3 1 | 4 2 | 28 | | 0.247426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3663 %
Double Excitation Contribution : 8.6337 %
||T1||/||T2|| : 3.2531
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 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058766
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= 0.300202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175021 4.762563
2 0.255166 6.943426
3 0.300202 8.168905
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 -7.755177538458717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738114 |
| 3 1 | 2 2 | 26 | | -0.543928 |
| 3 1 | 3 2 | 27 | | 0.203543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091050 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079084 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092877 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067318 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066751 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069884 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063511 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595545 |
| 3 1 | 2 2 | 26 | | 0.700066 |
| 3 1 | 4 2 | 28 | | 0.247426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062370 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077044 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083981 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060767 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3663 %
Double Excitation Contribution : 8.6337 %
||T1||/||T2|| : 3.2531
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 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.092027 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.107755 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093394 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128349 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.091016 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.068862 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.076629 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.085014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191171
Printed all double excitations greater than 0.058766
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= 0.255166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175023 4.762617
2 0.255168 6.943464
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 -7.800211661058564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738121 |
| 3 1 | 2 2 | 26 | | -0.543920 |
| 3 1 | 3 2 | 27 | | 0.203542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
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 | | 0.595538 |
| 3 1 | 2 2 | 26 | | 0.700072 |
| 3 1 | 4 2 | 28 | | 0.247428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.061998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069736 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.080763 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.062369 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.077045 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.085075 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.073370 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083982 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060768 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.064420 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.065603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175026 4.762712
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.880352843924651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6596 %
Double Excitation Contribution : 9.3404 %
||T1||/||T2|| : 3.1155
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 | | 0.738121 |
| 3 1 | 2 2 | 26 | | -0.543920 |
| 3 1 | 3 2 | 27 | | 0.203542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.083954 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.091051 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079085 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067319 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.064395 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.068808 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066750 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069883 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063510 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.064539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061124
*******************************************************************************
--------------------------
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= 0.288488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603665531 4.3637958914
2 0.2500413361 6.8039708650
3 0.2884699142 7.8496656672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.895012726869165
@@ 3 2 -7.805337943888676
@@ 3 3 -7.766909365829918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686898 |
| 3 1 | 2 2 | 26 | | -0.593557 |
| 3 1 | 3 2 | 27 | | 0.314340 |
| 3 1 | 4 2 | 28 | | -0.205832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
||T1||/||T2|| : 6.8610
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 | | 0.701945 |
| 3 1 | 2 2 | 26 | | 0.603585 |
| 3 1 | 3 2 | 27 | | -0.207063 |
| 3 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0164 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
||T1||/||T2|| : 7.0294
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 | | 0.375323 |
| 3 1 | 3 2 | 27 | | 0.886003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028168
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= 0.288470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160367 4.363796
2 0.250041 6.803971
3 0.288470 7.849666
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 -7.766909366218727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686898 |
| 3 1 | 2 2 | 26 | | -0.593557 |
| 3 1 | 3 2 | 27 | | 0.314340 |
| 3 1 | 4 2 | 28 | | -0.205832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037673 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0753 %
||T1||/||T2|| : 6.8610
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 | | 0.701945 |
| 3 1 | 2 2 | 26 | | 0.603585 |
| 3 1 | 3 2 | 27 | | -0.207063 |
| 3 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0164 %
Double Excitation Contribution (+/-): 0.0044 % / 1.9792 %
||T1||/||T2|| : 7.0294
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 | | 0.375323 |
| 3 1 | 3 2 | 27 | | 0.886003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028428 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047094 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049653 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039365 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047996 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038943 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032821 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.030489 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028168
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= 0.250041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160366 4.363781
2 0.250041 6.803951
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 -7.805338684283857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686900 |
| 3 1 | 2 2 | 26 | | -0.593555 |
| 3 1 | 3 2 | 27 | | 0.314339 |
| 3 1 | 4 2 | 28 | | -0.205831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9198 %
Double Excitation Contribution (+/-): 0.0049 % / 2.0752 %
||T1||/||T2|| : 6.8610
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 | | 0.701943 |
| 3 1 | 2 2 | 26 | | 0.603586 |
| 3 1 | 3 2 | 27 | | -0.207064 |
| 3 1 | 4 2 | 28 | | 0.253745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038046 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043434 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036064 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048042 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.036790 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.029717 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.032251 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031219 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.033156 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.034454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028846
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160365 4.363748
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 -7.895014502862294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.0075 % / 1.6792 %
||T1||/||T2|| : 7.6346
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 | | 0.686900 |
| 3 1 | 2 2 | 26 | | -0.593555 |
| 3 1 | 3 2 | 27 | | 0.314339 |
| 3 1 | 4 2 | 28 | | -0.205831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033869 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037674 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031890 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039820 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029341 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027052 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029600 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027196 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030005 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
*******************************************************************************
--------------------------
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= 0.573769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2990535918 8.1376621853
2 0.5466285141 14.8745185181
3 0.5730794141 15.5942841207
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.756325688208738
@@ 4 2 -7.508750765860509
@@ 4 3 -7.482299865860476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3057 %
Double Excitation Contribution : 8.6943 %
||T1||/||T2|| : 3.2407
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 | | 0.945410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9533 %
Double Excitation Contribution : 40.0467 %
||T1||/||T2|| : 1.2236
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 | | 0.451961 |
| 4 1 | 3 2 | 14 | | 0.610694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170254 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170254 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195065 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175229 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175229 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.154859
Printed all double excitations greater than 0.126565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3663 %
Double Excitation Contribution : 22.6337 %
||T1||/||T2|| : 1.8488
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 | | -0.830155 |
| 4 1 | 3 2 | 14 | | 0.283086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116657 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119913 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099703 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107242 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112878 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107242 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101676 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099952 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.175916
Printed all double excitations greater than 0.095150
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= 0.573079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299054 8.137663
2 0.546629 14.874526
3 0.573080 15.594287
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 -7.482299747201323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3057 %
Double Excitation Contribution : 8.6943 %
||T1||/||T2|| : 3.2407
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 | | 0.945410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096783 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9536 %
Double Excitation Contribution : 40.0464 %
||T1||/||T2|| : 1.2236
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 | | 0.451965 |
| 4 1 | 3 2 | 14 | | 0.610692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.154859
Printed all double excitations greater than 0.126565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3661 %
Double Excitation Contribution : 22.6339 %
||T1||/||T2|| : 1.8488
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 | | -0.830153 |
| 4 1 | 3 2 | 14 | | 0.283089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.116658 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.119914 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.112879 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.119914 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.099704 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.107243 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.112879 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.107243 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.101677 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.099951 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.106869 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.103171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.175916
Printed all double excitations greater than 0.095150
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= 0.546629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299054 8.137681
2 0.546639 14.874792
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 -7.508740723159851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3057 %
Double Excitation Contribution : 8.6943 %
||T1||/||T2|| : 3.2407
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 | | 0.945411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101887 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112293 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096784 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118067 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086937 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078281 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073488 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9536 %
Double Excitation Contribution : 40.0464 %
||T1||/||T2|| : 1.2236
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 | | 0.451966 |
| 4 1 | 3 2 | 14 | | 0.610692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.140830 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.170253 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142515 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.170253 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.195064 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.175228 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142515 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.175228 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.131052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.154859
Printed all double excitations greater than 0.126565
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299061 8.137854
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.756318645905887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.945439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.101823 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.112234 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096755 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118031 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.086930 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078256 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.073480 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.085927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
*******************************************************************************
--------------------------
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= 0.578878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2988874228 8.1331404963
2 0.5591950027 15.2164700680
3 0.5788381246 15.7509866043
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.756491857228064
@@ 4 2 -7.496184277245193
@@ 4 3 -7.476541155374564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
||T1||/||T2|| : 6.7164
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 | | 0.977933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8557 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
||T1||/||T2|| : 6.7554
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 | | 0.757927 |
| 4 1 | 3 2 | 14 | | 0.614498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8393 %
Double Excitation Contribution (+/-): 0.0049 % / 2.1557 %
||T1||/||T2|| : 6.7292
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 | | -0.620353 |
| 4 1 | 3 2 | 14 | | 0.766159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029398
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= 0.578838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298887 8.133140
2 0.559195 15.216470
3 0.578838 15.750987
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 -7.476541156245185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
||T1||/||T2|| : 6.7164
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 | | 0.977933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8557 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
||T1||/||T2|| : 6.7554
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 | | 0.757927 |
| 4 1 | 3 2 | 14 | | 0.614498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8393 %
Double Excitation Contribution (+/-): 0.0049 % / 2.1557 %
||T1||/||T2|| : 6.7292
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 | | -0.620353 |
| 4 1 | 3 2 | 14 | | 0.766159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033638 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036868 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032294 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037712 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.038489 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.042334 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035135 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044064 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.032579 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029398
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= 0.559195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298887 8.133126
2 0.559195 15.216459
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 -7.496184698288467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
||T1||/||T2|| : 6.7164
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 | | 0.977933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8557 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1389 %
||T1||/||T2|| : 6.7554
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 | | 0.757927 |
| 4 1 | 3 2 | 14 | | 0.614498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.040407 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.043871 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038452 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043844 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031154 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033117 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.034846 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.031324 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029287
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298880 8.132951
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.756498817286178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8313 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1647 %
||T1||/||T2|| : 6.7164
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 | | 0.977933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.051930 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.057408 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048845 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060577 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.044569 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.040559 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.037648 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9850879447
Total MP2 energy: -8.0434438795
Total CC2 energy: -8.0435567656
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1475024 | 4.01374 | 32373.032 | 95.91 |
| ^1A1 | 2 | 0.2330086 | 6.34049 | 51139.470 | 95.65 |
| ^1A1 | 3 | 0.2494310 | 6.78736 | 54743.768 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1294633 | 3.52288 | 28413.908 | 99.47 |
| ^3A1 | 2 | 0.2174064 | 5.91593 | 47715.196 | 99.28 |
| ^3A1 | 3 | 0.2432297 | 6.61862 | 53382.739 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 |
| ^1B1 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 |
| ^1B1 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 |
| ^3B1 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 |
| ^3B1 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1835704 | 4.99520 | 40289.043 | 95.39 |
| ^1B2 | 2 | 0.2614218 | 7.11365 | 57375.450 | 95.52 |
| ^1B2 | 3 | 0.3082678 | 8.38839 | 67656.969 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1663683 | 4.52711 | 36513.613 | 99.42 |
| ^3B2 | 2 | 0.2552871 | 6.94672 | 56029.050 | 98.96 |
| ^3B2 | 3 | 0.2951246 | 8.03075 | 64772.359 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3060242 | 8.32734 | 67164.542 | 95.53 |
| ^1A2 | 2 | 0.5673497 | 15.43837 | 124518.856 | 94.94 |
| ^1A2 | 3 | 0.5887643 | 16.02109 | 129218.836 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3069483 | 8.35249 | 67367.367 | 99.11 |
| ^3A2 | 2 | 0.5677385 | 15.44895 | 124604.206 | 99.19 |
| ^3A2 | 3 | 0.5873846 | 15.98355 | 128916.016 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8960543785
2 ^1A1 -7.8105481945
3 ^1A1 -7.7941258032
1 ^3A1 -7.9140934752
2 ^3A1 -7.8261503332
3 ^3A1 -7.8003271058
1 ^1B1 -7.8599863749
2 ^1B1 -7.7821349776
3 ^1B1 -7.7352889293
1 ^3B1 -7.8771885034
2 ^3B1 -7.7882696285
3 ^3B1 -7.7484321796
1 ^1B2 -7.8599863749
2 ^1B2 -7.7821349776
3 ^1B2 -7.7352889293
1 ^3B2 -7.8771885034
2 ^3B2 -7.7882696285
3 ^3B2 -7.7484321796
1 ^1A2 -7.7375325927
2 ^1A2 -7.4762071091
3 ^1A2 -7.4547924227
1 ^3A2 -7.7366084535
2 ^3A2 -7.4758182256
3 ^3A2 -7.4561721718
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0435567656
Total CCSD energy: -8.0552432620
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1387758 | 3.77628 | 30457.771 | 91.12 |
| ^1A1 | 2 | 0.2262867 | 6.15757 | 49664.191 | 91.42 |
| ^1A1 | 3 | 0.2437369 | 6.63242 | 53494.055 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1256726 | 3.41973 | 27581.950 | 98.73 |
| ^3A1 | 2 | 0.2132286 | 5.80225 | 46798.274 | 98.37 |
| ^3A1 | 3 | 0.2385003 | 6.48992 | 52344.776 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 |
| ^1B1 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 |
| ^1B1 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 |
| ^3B1 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 |
| ^3B1 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1751653 | 4.76649 | 38444.340 | 90.80 |
| ^1B2 | 2 | 0.2552423 | 6.94550 | 56019.201 | 91.60 |
| ^1B2 | 3 | 0.3002304 | 8.16968 | 65892.946 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1604097 | 4.36497 | 35205.870 | 98.34 |
| ^3B2 | 2 | 0.2500683 | 6.80471 | 54883.657 | 97.95 |
| ^3B2 | 3 | 0.2884880 | 7.85016 | 63315.804 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2990894 | 8.13864 | 65642.530 | 91.42 |
| ^1A2 | 2 | 0.5482109 | 14.91758 | 120318.376 | 64.51 |
| ^1A2 | 3 | 0.5737694 | 15.61306 | 125927.822 | 79.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2988960 | 8.13337 | 65600.090 | 97.86 |
| ^3A2 | 2 | 0.5592332 | 15.21751 | 122737.498 | 97.89 |
| ^3A2 | 3 | 0.5788776 | 15.75206 | 127048.946 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9164674460
2 ^1A1 -7.8289565540
3 ^1A1 -7.8115064111
1 ^3A1 -7.9295706495
2 ^3A1 -7.8420146364
3 ^3A1 -7.8167429122
1 ^1B1 -7.8800779580
2 ^1B1 -7.8000009984
3 ^1B1 -7.7550129072
1 ^3B1 -7.8948335151
2 ^3B1 -7.8051749193
3 ^3B1 -7.7667552308
1 ^1B2 -7.8800779580
2 ^1B2 -7.8000009984
3 ^1B2 -7.7550129072
1 ^3B2 -7.8948335151
2 ^3B2 -7.8051749193
3 ^3B2 -7.7667552308
1 ^1A2 -7.7561538845
2 ^1A2 -7.5070323995
3 ^1A2 -7.4814738806
1 ^3A2 -7.7563472546
2 ^3A2 -7.4960100676
3 ^3A2 -7.4763656654
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0552432620
Total CC3 energy: -8.0553792800
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1384973 | 3.76870 | 30396.644 | 90.92 |
| ^1A1 | 2 | 0.2262556 | 6.15673 | 49657.362 | 91.33 |
| ^1A1 | 3 | 0.2436645 | 6.63045 | 53478.176 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1256499 | 3.41911 | 27576.969 | 98.71 |
| ^3A1 | 2 | 0.2132418 | 5.80261 | 46801.174 | 98.35 |
| ^3A1 | 3 | 0.2384771 | 6.48929 | 52339.675 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 |
| ^1B1 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 |
| ^1B1 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 |
| ^3B1 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 |
| ^3B1 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1750264 | 4.76271 | 38413.862 | 90.66 |
| ^1B2 | 2 | 0.2551676 | 6.94346 | 56002.819 | 91.48 |
| ^1B2 | 3 | 0.3002017 | 8.16890 | 65886.666 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603648 | 4.36375 | 35196.000 | 98.31 |
| ^3B2 | 2 | 0.2500406 | 6.80395 | 54877.567 | 97.92 |
| ^3B2 | 3 | 0.2884699 | 7.84967 | 63311.827 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2990606 | 8.13785 | 65636.222 | 91.31 |
| ^1A2 | 2 | 0.5466386 | 14.87479 | 119973.295 | 59.95 |
| ^1A2 | 3 | 0.5730795 | 15.59429 | 125776.418 | 77.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2988805 | 8.13295 | 65596.679 | 97.83 |
| ^3A2 | 2 | 0.5591946 | 15.21646 | 122729.024 | 97.86 |
| ^3A2 | 3 | 0.5788381 | 15.75099 | 127040.283 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9168819786
2 ^1A1 -7.8291236870
3 ^1A1 -7.8117147810
1 ^3A1 -7.9297293617
2 ^3A1 -7.8421374393
3 ^3A1 -7.8169021713
1 ^1B1 -7.8803528439
2 ^1B1 -7.8002116611
3 ^1B1 -7.7551775385
1 ^3B1 -7.8950145029
2 ^3B1 -7.8053386843
3 ^3B1 -7.7669093662
1 ^1B2 -7.8803528439
2 ^1B2 -7.8002116611
3 ^1B2 -7.7551775385
1 ^3B2 -7.8950145029
2 ^3B2 -7.8053386843
3 ^3B2 -7.7669093662
1 ^1A2 -7.7563186459
2 ^1A2 -7.5087407232
3 ^1A2 -7.4822997472
1 ^3A2 -7.7564988173
2 ^3A2 -7.4961846983
3 ^3A2 -7.4765411562
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2871.259 729.854
Date and time (Linux) : Sat Jan 18 07:50:06 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 47 minutes 55 seconds
Total wall time used in DALTON: 12 minutes 11 seconds
Date and time (Linux) : Sat Jan 18 07:50:06 2020
Host name : nazare095.cluster
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