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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 07:31:55 2020
Host name : nazare094.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 2.300
*******************************************************************
*********** 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 -0.28888916 Isotope 1
1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.305423 0.000000 1.000000 0.000000
IC 1.305423 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 387138.14 MHz ( 12.913538 cm-1)
@ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492
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 1.25 seconds
Total CPU time used in HERMIT: 1.41 seconds
Total wall time used in HERMIT: 0.36 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
-2.498994 -0.574880 -0.164311 -0.065815
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 07:31:55 2020
Host name : nazare094.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 0.76 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -7.92309962956 7.49D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.942635
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95467468261 1.45D-01 -3.16D-02 2 0 0 0
Virial theorem: -V/T = 1.967122
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.95725364402 2.88D-02 -2.58D-03 2 0 0 0
Virial theorem: -V/T = 1.970702
@ MULPOP Li 0.29; H -0.29;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.95746745839 6.73D-03 -2.14D-04 2 0 0 0
Virial theorem: -V/T = 1.971135
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 5 -7.95748913581 1.63D-03 -2.17D-05 2 0 0 0
Virial theorem: -V/T = 1.971178
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 6 -7.95749074829 3.00D-04 -1.61D-06 2 0 0 0
Virial theorem: -V/T = 1.971208
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 7 -7.95749079913 3.10D-05 -5.08D-08 2 0 0 0
Virial theorem: -V/T = 1.971218
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 8 -7.95749079948 2.88D-06 -3.51D-10 2 0 0 0
Virial theorem: -V/T = 1.971218
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 9 -7.95749079949 4.31D-07 -2.82D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.957490799486 4.31D-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 -2.41941627 -0.31917371 0.00012082 0.05098137 0.05898593
0.14695146 0.17049786 0.18090798 0.20517908 0.35275798
0.38909353 0.43318367 0.46232114 0.50724207 0.51115061
0.67319920 0.79626979 0.86752091 0.97942494 1.00204187
1.11941168 1.23106967
2 B1 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531
0.49295220 0.49342755 0.66428068 0.99535226 1.09691205
1.25151265 1.27106204 1.35706913 1.46839518 1.54404774
1.97483584 2.51914540 3.38347108 4.36124697 5.10724019
3 B2 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531
0.49295220 0.49342755 0.66428068 0.99535226 1.09691205
1.25151265 1.27106204 1.35706913 1.46839518 1.54404774
1.97483584 2.51914540 3.38347108 4.36124697 5.10724019
4 A2 0.17049786 0.46232114 0.51115061 1.00204187 1.23106967
1.25035759 1.35618175 1.98505424 2.85222110 6.35748684
8.74489322
E(LUMO) : 0.00012082 au (symmetry 1)
- E(HOMO) : -0.31917371 au (symmetry 1)
------------------------------------------
gap : 0.31929452 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.161 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.957490799486
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.261838625573
@ Final gradient norm: 0.000000431434
Date and time (Linux) : Sat Jan 18 07:31:55 2020
Host name : nazare094.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 1.0002 -0.0145 0.0064 -0.0471 -0.0307 0.0513 -0.0000
2 Li :s 0.0097 0.2362 0.0762 -0.0284 0.0515 0.1235 -0.0000
3 Li :s 0.0010 0.0782 10.6368 -22.1349 -30.3527 31.9072 -0.0000
4 Li :s -0.0232 0.3702 -18.1124 42.6030 50.1998 -57.3831 0.0000
5 Li :s 0.0009 0.0137 2.5890 -4.7190 -4.7929 4.0285 -0.0000
6 Li :pz -0.0204 0.1019 -0.0383 -0.0038 -0.0349 0.0222 -0.0000
7 Li :pz -0.0185 0.1385 0.3354 1.8427 -2.1506 -2.4423 0.0000
8 Li :pz -0.0008 0.0528 0.1020 1.0701 -1.7900 -1.0644 0.0000
9 Li :pz 0.0001 0.0031 -0.5481 -1.1721 1.2052 0.6030 -0.0000
10 Li :dxx 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 -0.4090
11 Li :dyy 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 0.4090
12 Li :dzz -0.0079 0.0150 0.0453 0.3225 -0.2111 -0.1451 0.0000
13 Li :dxx -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 1.8354
14 Li :dyy -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 -1.8354
15 Li :dzz 0.0030 -0.0135 -0.0430 -0.7592 0.1238 -0.5127 -0.0000
16 Li :dxx 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 -0.9094
17 Li :dyy 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 0.9094
18 Li :dzz 0.0028 -0.0264 2.0741 -4.4168 -5.6866 7.5634 -0.0000
19 Li :fxxz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 -0.0139
20 Li :fyyz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 0.0139
21 Li :fzzz -0.0022 0.0071 0.0004 0.0031 -0.0104 -0.0172 0.0000
22 Li :fxxz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 0.0411
23 Li :fyyz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 -0.0411
24 Li :fzzz 0.0011 -0.0024 -0.0280 -0.1451 0.1612 0.3287 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 -0.1396
26 Li :g500 0.0007 0.0007 -0.0149 -0.0033 0.0265 -0.1207 0.0000
27 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 -0.1401
28 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 0.1396
29 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 0.1401
30 Li :g500 -0.0009 0.0023 0.0135 0.0708 -0.0480 0.0211 0.0000
31 H :s 0.0297 0.8337 -0.1199 0.0857 -0.1086 0.1523 -0.0000
32 H :s -0.0025 -0.0326 0.0133 0.0417 -0.0448 -0.0836 0.0000
33 H :s 0.0296 -0.1748 -0.2809 -1.4426 1.6233 2.5494 -0.0000
34 H :s -0.0065 0.0004 -0.2970 -0.8574 1.1742 -1.5568 0.0000
35 H :pz -0.0001 0.0032 0.0080 0.0108 -0.0223 0.0629 -0.0000
36 H :pz -0.0045 -0.0230 -0.0286 -0.0406 0.0850 -0.2437 0.0000
37 H :pz -0.0123 -0.0013 0.0938 0.4112 -0.4779 -0.5726 0.0000
41 H :dxx -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 0.0010
42 H :dyy -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 -0.0010
43 H :dzz 0.0012 0.0060 -0.0025 -0.0109 0.0109 0.0188 -0.0000
44 H :fxxz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 -0.0001
45 H :fyyz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 0.0001
46 H :fzzz 0.0001 0.0012 0.0031 0.0048 -0.0092 0.0221 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0673 -0.0177 -0.1833 0.0940 0.0161
2 Li :s 0.2888 0.0068 -0.2296 0.3465 0.2214
3 Li :s 58.2431 16.3096 -36.9248 -51.9564 -39.4161
4 Li :s -98.9595 -13.1989 63.4425 92.0260 65.3151
5 Li :s 6.5100 0.4610 -2.7619 -4.6802 -3.1012
6 Li :pz -0.0337 -0.1102 -0.1086 0.0100 0.0036
7 Li :pz 1.1056 5.8809 9.3287 -3.2851 -2.5604
8 Li :pz 0.2706 4.8919 -1.7496 1.5593 -0.9477
9 Li :pz -0.1472 -1.3036 0.0217 -0.2252 0.2640
10 Li :dxx 0.0310 -0.1621 -0.1162 0.0989 -0.5126
11 Li :dyy 0.0310 -0.1621 -0.1162 0.0989 -0.5126
12 Li :dzz -0.0401 0.6991 2.1384 -1.5526 0.3049
13 Li :dxx -0.3042 0.0251 -1.4459 0.0091 2.7488
14 Li :dyy -0.3042 0.0251 -1.4459 0.0091 2.7488
15 Li :dzz 0.9422 -1.1660 -3.8476 4.9055 -2.6925
16 Li :dxx 11.6768 1.3857 -8.1057 -11.0926 -8.6065
17 Li :dyy 11.6768 1.3857 -8.1057 -11.0926 -8.6065
18 Li :dzz 10.8393 3.2259 -10.2541 -10.9749 -7.4063
19 Li :fxxz -0.0687 -0.2023 -0.6310 0.2024 0.1201
20 Li :fyyz -0.0687 -0.2023 -0.6310 0.2024 0.1201
21 Li :fzzz 0.0215 -0.0091 0.1776 -0.0885 -0.0267
22 Li :fxxz -0.2098 -0.5658 -1.5824 0.5672 0.3269
23 Li :fyyz -0.2098 -0.5658 -1.5824 0.5672 0.3269
24 Li :fzzz -0.1835 -0.3131 -1.5991 0.5304 0.3509
25 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941
26 Li :g500 0.0655 -0.0761 -0.0266 0.0503 -0.3883
27 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072
28 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941
29 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072
30 Li :g500 -0.0277 0.1639 0.4489 -0.4552 0.1643
31 H :s -0.0034 -0.3210 0.2153 0.2183 -0.2267
32 H :s 0.0401 0.1393 0.3203 -0.1230 -0.0501
33 H :s -1.4145 -3.8182 -12.1137 4.4721 2.1753
34 H :s 0.9327 -7.8870 15.6941 -7.3653 0.2462
35 H :pz -0.0196 0.1149 -0.2276 0.0241 0.0453
36 H :pz 0.0718 -0.4219 0.8755 -0.0943 -0.1890
37 H :pz 0.3104 1.3418 2.5474 -0.9513 -0.5631
40 H :dzz 0.0011 0.0013 0.0107 -0.0006 -0.0032
41 H :dxx 0.0118 0.0207 0.1071 -0.0266 -0.0209
42 H :dyy 0.0118 0.0207 0.1071 -0.0266 -0.0209
43 H :dzz -0.0053 -0.0392 -0.0374 -0.0007 0.0202
44 H :fxxz -0.0072 0.0414 -0.0867 0.0122 0.0157
45 H :fyyz -0.0072 0.0414 -0.0867 0.0122 0.0157
46 H :fzzz -0.0064 0.0447 -0.0809 0.0079 0.0164
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000
2 Li :px 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000
3 Li :px -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000
4 Li :px 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000
5 Li :dxz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000
6 Li :dxz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000
7 Li :dxz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000
8 Li :fxxx -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823
9 Li :fxyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470
10 Li :fxzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000
11 Li :fxxx 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633
12 Li :fxyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898
13 Li :fxzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000
14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067
15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200
16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000
17 H :px -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000
18 H :px 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000
19 H :px 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000
21 H :dxz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 -0.0000
22 H :fxxx -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004
23 H :fxyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013
24 H :fxzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000
Orbital 8 9 10
1 Li :px 0.3318 0.0359 0.0444
2 Li :px -0.1093 -0.2161 2.1152
3 Li :px 2.3506 0.0748 -0.0195
4 Li :px -0.6348 -0.0159 0.0052
5 Li :dxz -0.0636 3.0138 0.8006
6 Li :dxz 0.1603 -11.5994 -1.0972
7 Li :dxz 0.0046 1.4486 0.1648
8 Li :fxxx 0.1632 0.0126 -0.0025
9 Li :fxyy 0.1632 0.0126 -0.0025
10 Li :fxzz 0.2213 -0.1037 0.0672
11 Li :fxxx -0.4815 0.0051 -0.2590
12 Li :fxyy -0.4815 0.0051 -0.2590
13 Li :fxzz -0.5284 -0.0537 0.4552
14 Li :g500 -0.0303 1.0452 0.3103
15 Li :g500 -0.0303 1.0452 0.3103
16 Li :g500 -0.0140 1.0694 0.2452
17 H :px 0.0771 0.2343 -1.1377
18 H :px -0.2778 -0.8292 4.2373
19 H :px 0.0251 0.5967 -3.7779
20 H :dxz -0.0057 0.0011 -0.0109
21 H :dxz 0.0259 -0.0358 0.0576
22 H :fxxx 0.0281 0.0843 -0.4189
23 H :fxyy 0.0281 0.0843 -0.4189
24 H :fxzz 0.0306 0.0908 -0.4208
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000
2 Li :py 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000
3 Li :py -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000
4 Li :py 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000
5 Li :dyz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000
6 Li :dyz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000
7 Li :dyz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000
8 Li :fxxy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470
9 Li :fyyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823
10 Li :fyzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000
11 Li :fxxy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898
12 Li :fyyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633
13 Li :fyzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000
14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200
15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067
16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000
17 H :py -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000
18 H :py 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000
19 H :py 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000
21 H :dyz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 0.0000
22 H :fxxy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013
23 H :fyyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004
24 H :fyzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000
Orbital 8 9 10
1 Li :py 0.3318 0.0359 0.0444
2 Li :py -0.1093 -0.2161 2.1152
3 Li :py 2.3506 0.0748 -0.0195
4 Li :py -0.6348 -0.0159 0.0052
5 Li :dyz -0.0636 3.0138 0.8006
6 Li :dyz 0.1603 -11.5994 -1.0972
7 Li :dyz 0.0046 1.4486 0.1648
8 Li :fxxy 0.1632 0.0126 -0.0025
9 Li :fyyy 0.1632 0.0126 -0.0025
10 Li :fyzz 0.2213 -0.1037 0.0672
11 Li :fxxy -0.4815 0.0051 -0.2590
12 Li :fyyy -0.4815 0.0051 -0.2590
13 Li :fyzz -0.5284 -0.0537 0.4552
14 Li :g500 -0.0303 1.0452 0.3103
15 Li :g500 -0.0303 1.0452 0.3103
16 Li :g500 -0.0140 1.0694 0.2452
17 H :py 0.0771 0.2343 -1.1377
18 H :py -0.2778 -0.8292 4.2373
19 H :py 0.0251 0.5967 -3.7779
20 H :dyz -0.0057 0.0011 -0.0109
21 H :dyz 0.0259 -0.0358 0.0576
22 H :fxxy 0.0281 0.0843 -0.4189
23 H :fyyy 0.0281 0.0843 -0.4189
24 H :fyzz 0.0306 0.0908 -0.4208
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8180 -1.6763 -0.8562 3.0852 -0.0329 0.0000 0.2618
2 Li :dxy 3.6707 7.7536 3.9890 -11.4970 0.2559 -0.0000 -0.8795
3 Li :dxy -1.8188 -1.6408 -0.7749 1.4375 -0.0325 0.0000 0.0922
4 Li :fxyz -0.0277 0.1736 -0.3870 -0.1415 -0.1587 0.0000 1.6226
5 Li :fxyz 0.0822 -0.6123 1.1400 0.0812 0.1824 -0.0000 -1.0177
6 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 0.2887 0.0668
7 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 -0.2887 0.0668
8 Li :g500 -0.2801 -0.5702 -0.3373 1.0834 0.6694 0.0000 0.2065
9 H :dxy -0.0005 0.0008 -0.0030 0.0018 0.0254 0.0000 0.0138
10 H :dxy 0.0020 -0.0082 0.0306 -0.0032 -0.1731 0.0000 -0.0903
11 H :fxyz -0.0001 0.0046 -0.0078 -0.0031 0.0145 -0.0000 0.0203
Orbital 8 9 10
1 Li :dxy -0.8183 0.3806 0.1227
2 Li :dxy 9.8956 -0.4027 0.4714
3 Li :dxy -0.9548 0.0292 -0.0391
4 Li :fxyz -0.0078 0.7502 0.2678
5 Li :fxyz -0.0043 -0.1994 -0.1658
6 Li :g500 -1.0928 -0.0057 -0.0655
7 Li :g500 -1.0928 -0.0057 -0.0655
8 Li :g500 -1.1014 0.4013 -0.0216
9 H :dxy -0.0033 0.1620 -0.0760
10 H :dxy 0.0271 -1.4841 -0.1081
11 H :fxyz 0.0049 -0.0046 1.0199
Total CPU time used in SIRIUS : 1.22 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 18 07:31:55 2020
Host name : nazare094.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 : -8.0175623254893278
Iter. 1: Coupled cluster CC2 energy : -8.0175592559325892
Iter. 2: Coupled cluster CC2 energy : -8.0176599286086532
Iter. 3: Coupled cluster CC2 energy : -8.0176625630679474
Iter. 4: Coupled cluster CC2 energy : -8.0176599487096478
Iter. 5: Coupled cluster CC2 energy : -8.0176602131592460
Iter. 6: Coupled cluster CC2 energy : -8.0176602765776614
Iter. 7: Coupled cluster CC2 energy : -8.0176602520713658
Iter. 8: Coupled cluster CC2 energy : -8.0176602561347767
CC2 energy converged to within 0.10D-07 is -8.017660256135
Final 2-norm of the CC vector function: 4.74746114D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total MP2 energy: -8.0175623255
Total CC2 energy: -8.0176602561
+--------------------------------------------+
! 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 0.1552408919 4.2243195548
2 0.2413026281 6.5661785240
3 0.2581747586 7.0252925495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.862419364227015
@@ 1 2 -7.776357628037958
@@ 1 3 -7.759485497537495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2418 %
Double Excitation Contribution : 3.7582 %
||T1||/||T2|| : 5.0605
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 | | 0.826230 |
| 1 1 | 3 2 | 47 | | 0.476028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.065388 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.090420 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059088 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.062868 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044073 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.039870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7925 %
Double Excitation Contribution : 4.2075 %
||T1||/||T2|| : 4.7715
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 | | -0.204309 |
| 1 1 | 2 2 | 46 | | 0.904165 |
| 1 1 | 6 2 | 50 | | 0.211782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082061 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.056983 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.050492 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.074114 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.086747 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060146 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.045014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195747
Printed all double excitations greater than 0.041024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0615 %
Double Excitation Contribution : 3.9385 %
||T1||/||T2|| : 4.9387
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 | | -0.481658 |
| 1 1 | 2 2 | 46 | | -0.255432 |
| 1 1 | 3 2 | 47 | | 0.770501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050065 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.045800 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041323 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.039941 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060014 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.055295 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062154 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072249 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039691
--------------------------
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 0.1376329975 3.7451843743
2 0.2253318832 6.1315924475
3 0.2534364564 6.8963567886
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880027258659823
@@ 1 2 -7.792328372972722
@@ 1 3 -7.764223799709936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4823 %
Double Excitation Contribution (+/-): 0.0085 % / 0.5092 %
||T1||/||T2|| : 13.8617
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 | | 0.786654 |
| 1 1 | 3 2 | 47 | | 0.513817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.017335 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025756 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024529 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021243 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018607 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.015350 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.016676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2670 %
Double Excitation Contribution (+/-): 0.0038 % / 0.7292 %
||T1||/||T2|| : 11.6373
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 | | 0.860672 |
| 1 1 | 4 2 | 48 | | 0.268655 |
| 1 1 | 6 2 | 50 | | 0.208901 |
| 1 1 | 7 2 | 51 | | -0.289147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035038 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026113 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026755 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032061 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027485 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.021825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8775 %
Double Excitation Contribution (+/-): 0.0056 % / 1.1169 %
||T1||/||T2|| : 9.3853
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 | | -0.585419 |
| 1 1 | 3 2 | 47 | | 0.720985 |
| 1 1 | 6 2 | 50 | | 0.255106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.054372 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029981 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034431 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021748 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024875 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.026775 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025396 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021190
*******************************************************************************
--------------------------
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 0.1920765272 5.2266681791
2 0.2708333230 7.3697496103
3 0.3180762060 8.6552938506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.825583728945400
@@ 2 2 -7.746826933085946
@@ 2 3 -7.699584050093610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6169 %
Double Excitation Contribution : 4.3831 %
||T1||/||T2|| : 4.6706
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 | | 0.750514 |
| 2 1 | 2 2 | 26 | | -0.571146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065382 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.041982 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.055344 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063868 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061369 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046442 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049119 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.043073 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
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 | | 0.614859 |
| 2 1 | 2 2 | 26 | | 0.707892 |
| 2 1 | 4 2 | 28 | | 0.261496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057292 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.050734 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.041917 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.055313 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061264 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.044439 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.054662 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.054426 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054141 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056741 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9469 %
Double Excitation Contribution : 4.0531 %
||T1||/||T2|| : 4.8655
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 | | 0.948587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061080 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.054315 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.054831 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.071177 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087121 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.060111 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040264
*******************************************************************************
--------------------------
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 0.1718382715 4.6759572276
2 0.2633743212 7.1667798460
3 0.3073416025 8.3631904305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845821984639350
@@ 2 2 -7.754285934905846
@@ 2 3 -7.710318653591373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.0063 % / 0.5400 %
||T1||/||T2|| : 13.4921
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 | | 0.651547 |
| 2 1 | 2 2 | 26 | | -0.621091 |
| 2 1 | 3 2 | 27 | | -0.314700 |
| 2 1 | 4 2 | 28 | | -0.249164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019867 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.014918 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017956 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020819 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023510 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017870 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.014903 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9540 %
Double Excitation Contribution (+/-): 0.0050 % / 1.0410 %
||T1||/||T2|| : 9.7262
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 | | 0.744224 |
| 2 1 | 2 2 | 26 | | 0.550469 |
| 2 1 | 3 2 | 27 | | 0.207616 |
| 2 1 | 4 2 | 28 | | 0.269481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033030 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.023836 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030336 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033381 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037352 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027563 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020670 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.020685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1616 %
Double Excitation Contribution (+/-): 0.0050 % / 0.8334 %
||T1||/||T2|| : 10.8754
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 | | -0.403674 |
| 2 1 | 3 2 | 27 | | 0.883753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019180 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020535 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031180 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.018617 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.027282 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.028564 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029558 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025866 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.018354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
*******************************************************************************
--------------------------
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 0.1920765272 5.2266681791
2 0.2708333230 7.3697496103
3 0.3180762060 8.6552938506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.825583728945398
@@ 3 2 -7.746826933085943
@@ 3 3 -7.699584050093603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6169 %
Double Excitation Contribution : 4.3831 %
||T1||/||T2|| : 4.6706
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 | | 0.750514 |
| 3 1 | 2 2 | 26 | | -0.571146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065382 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.041982 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.055344 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063868 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061369 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046442 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049119 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.043073 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
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 | | 0.614859 |
| 3 1 | 2 2 | 26 | | 0.707892 |
| 3 1 | 4 2 | 28 | | 0.261496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057292 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.050734 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.041917 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.055313 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061264 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.044439 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.054662 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.054426 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054141 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056741 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9469 %
Double Excitation Contribution : 4.0531 %
||T1||/||T2|| : 4.8655
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 | | 0.948587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061080 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.054315 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.054831 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.071177 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087121 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.060111 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040264
*******************************************************************************
--------------------------
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 0.1718382715 4.6759572276
2 0.2633743212 7.1667798460
3 0.3073416025 8.3631904305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845821984639354
@@ 3 2 -7.754285934905847
@@ 3 3 -7.710318653591368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.0063 % / 0.5400 %
||T1||/||T2|| : 13.4921
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 | | 0.651547 |
| 3 1 | 2 2 | 26 | | -0.621091 |
| 3 1 | 3 2 | 27 | | -0.314700 |
| 3 1 | 4 2 | 28 | | -0.249164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019867 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.014918 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017956 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020819 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023510 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017870 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.014903 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9540 %
Double Excitation Contribution (+/-): 0.0050 % / 1.0410 %
||T1||/||T2|| : 9.7262
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 | | 0.744224 |
| 3 1 | 2 2 | 26 | | 0.550469 |
| 3 1 | 3 2 | 27 | | 0.207616 |
| 3 1 | 4 2 | 28 | | 0.269481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033030 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.023836 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030336 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033381 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037352 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027563 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020670 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.020685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1616 %
Double Excitation Contribution (+/-): 0.0050 % / 0.8334 %
||T1||/||T2|| : 10.8754
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 | | -0.403674 |
| 3 1 | 3 2 | 27 | | 0.883753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019180 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020535 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031180 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.018617 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.027282 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.028564 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029558 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025866 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.018354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
*******************************************************************************
--------------------------
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 0.3154160834 8.5829082314
2 0.5754861444 15.6597745840
3 0.5980177516 16.2728908045
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.702244172735583
@@ 4 2 -7.442174111691203
@@ 4 3 -7.419642504485093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6371 %
Double Excitation Contribution : 4.3629 %
||T1||/||T2|| : 4.6819
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 | | 0.967231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.077398 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.052311 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.066735 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.080849 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077267 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.060067 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043596 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1631 %
Double Excitation Contribution : 4.8369 %
||T1||/||T2|| : 4.4356
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 | | 0.797892 |
| 4 1 | 3 2 | 14 | | 0.536392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044811 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.059107 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.054262 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058680 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057148 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7231 %
Double Excitation Contribution : 4.2769 %
||T1||/||T2|| : 4.7309
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 | | -0.552547 |
| 4 1 | 3 2 | 14 | | 0.803457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.042553 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.046719 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.041463 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042299 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046763 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.042232 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.053682 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059583 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.044539 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | 3504 | -0.041616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041361
*******************************************************************************
--------------------------
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 0.3162581456 8.6058219096
2 0.5751805908 15.6514600455
3 0.5968642402 16.2415021621
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701402110527570
@@ 4 2 -7.442479665365449
@@ 4 3 -7.420796015906068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1154 %
Double Excitation Contribution (+/-): 0.0046 % / 0.8800 %
||T1||/||T2|| : 10.5852
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 | | 0.983625 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034499 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.024380 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.030690 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.035055 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038465 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028895 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022130 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.022675 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.018856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2140 %
Double Excitation Contribution (+/-): 0.0052 % / 0.7808 %
||T1||/||T2|| : 11.2351
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 | | 0.744596 |
| 4 1 | 3 2 | 14 | | 0.638425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024901 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.021980 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025568 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025156 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019144 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.017926 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2001 %
Double Excitation Contribution (+/-): 0.0053 % / 0.7946 %
||T1||/||T2|| : 11.1360
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 | | -0.648215 |
| 4 1 | 3 2 | 14 | | 0.752047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.023724 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.021063 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024111 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024214 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018252 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022195 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.020082 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021846 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023824 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017888
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 : -8.0176602561347767
Iter. 1: Coupled cluster CCSD energy : -8.0261607171113365
Iter. 2: Coupled cluster CCSD energy : -8.0293475614727381
Iter. 3: Coupled cluster CCSD energy : -8.0293365321075942
Iter. 4: Coupled cluster CCSD energy : -8.0293067180546789
Iter. 5: Coupled cluster CCSD energy : -8.0293312958845107
Iter. 6: Coupled cluster CCSD energy : -8.0293384731909541
Iter. 7: Coupled cluster CCSD energy : -8.0293372153660485
Iter. 8: Coupled cluster CCSD energy : -8.0293374764835441
Iter. 9: Coupled cluster CCSD energy : -8.0293374754885001
CCSD energy converged to within 0.10D-07 is -8.029337475489
Final 2-norm of the CC vector function: 8.96231189D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total RSTAR energy: -8.0176602561
Total CCSD energy: -8.0293374755
+--------------------------------------------+
! 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 0.1468822532 3.9968694265
2 0.2345936503 6.3836179519
3 0.2528488275 6.8803665934
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.882455222248618
@@ 1 2 -7.794743825174466
@@ 1 3 -7.776488647943760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7946 %
Double Excitation Contribution : 8.2054 %
||T1||/||T2|| : 3.3447
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 | | 0.801110 |
| 1 1 | 3 2 | 47 | | 0.472502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076479 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117891 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082940 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098782 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063451 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.069711 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061440 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7984 %
Double Excitation Contribution : 8.2016 %
||T1||/||T2|| : 3.3456
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 | | 0.890767 |
| 1 1 | 6 2 | 50 | | 0.209874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096500 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059291 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.074449 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.096364 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122086 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086841 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061061 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079778 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.057978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution : 7.2934 %
||T1||/||T2|| : 3.5652
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 | | -0.497158 |
| 1 1 | 2 2 | 46 | | -0.213193 |
| 1 1 | 3 2 | 47 | | 0.749902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066242 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.068669 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076944 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.104219 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063170 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063040 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061145 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.054747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054013
--------------------------
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 0.1341723328 3.6510148982
2 0.2210451368 6.0149441464
3 0.2487911996 6.7699529207
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895165142686131
@@ 1 2 -7.808292338643295
@@ 1 3 -7.780546275875788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.0111 % / 1.1853 %
||T1||/||T2|| : 9.0875
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 | | 0.790607 |
| 1 1 | 3 2 | 47 | | 0.513008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022886 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034026 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037608 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031806 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028142 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027378 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022062 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.0040 % / 1.5848 %
||T1||/||T2|| : 7.8703
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 | | 0.868941 |
| 1 1 | 4 2 | 48 | | 0.262939 |
| 1 1 | 6 2 | 50 | | 0.211371 |
| 1 1 | 7 2 | 51 | | -0.281273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043524 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038921 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034476 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046373 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037503 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029533 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037180 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026993 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9973 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9964 %
||T1||/||T2|| : 6.9952
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 | | -0.581787 |
| 1 1 | 3 2 | 47 | | 0.722080 |
| 1 1 | 6 2 | 50 | | 0.251651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062017 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033650 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046782 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028935 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.028994 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032775 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035071 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028303
*******************************************************************************
--------------------------
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 0.1839379153 5.0052052834
2 0.2649803987 7.2104834379
3 0.3100991279 8.4382265133
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845399560209306
@@ 2 2 -7.764357076758616
@@ 2 3 -7.719238347556066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3366 %
Double Excitation Contribution : 8.6634 %
||T1||/||T2|| : 3.2470
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 | | 0.721676 |
| 2 1 | 2 2 | 26 | | -0.567394 |
| 2 1 | 3 2 | 27 | | -0.201145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073829 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.070314 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076083 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089231 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064019 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060971 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062232 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062996 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9995 %
Double Excitation Contribution : 8.0005 %
||T1||/||T2|| : 3.3910
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 | | 0.620073 |
| 2 1 | 2 2 | 26 | | 0.677775 |
| 2 1 | 4 2 | 28 | | 0.259465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059204 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062401 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081809 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061350 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057990 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066525 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067388 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068770 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080151 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057127 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.058541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7363 %
Double Excitation Contribution : 8.2637 %
||T1||/||T2|| : 3.3318
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 | | 0.922821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084056 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065401 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082395 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094829 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125045 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087643 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065170 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086833 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061519 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057493
*******************************************************************************
--------------------------
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 0.1664665952 4.5297864807
2 0.2585035102 7.0342383366
3 0.3005319877 8.1778913854
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862870880268268
@@ 2 2 -7.770833965255333
@@ 2 3 -7.728805487763781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4889 %
Double Excitation Contribution (+/-): 0.0083 % / 1.5028 %
||T1||/||T2|| : 8.0732
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 | | 0.652864 |
| 2 1 | 2 2 | 26 | | -0.619721 |
| 2 1 | 3 2 | 27 | | -0.306507 |
| 2 1 | 4 2 | 28 | | -0.244764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028635 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027679 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030052 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037093 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027096 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025315 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024673 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025901 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9562 %
||T1||/||T2|| : 7.0690
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 | | 0.734740 |
| 2 1 | 2 2 | 26 | | 0.557647 |
| 2 1 | 4 2 | 28 | | 0.275176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036141 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035952 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038269 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049196 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036448 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028554 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034716 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0853 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9093 %
||T1||/||T2|| : 7.1573
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 | | -0.378513 |
| 2 1 | 3 2 | 27 | | 0.888265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043053 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040792 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040473 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049327 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038488 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031158 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034987 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027675
*******************************************************************************
--------------------------
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 0.1839379153 5.0052052834
2 0.2649803987 7.2104834379
3 0.3100991279 8.4382265133
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845399560209304
@@ 3 2 -7.764357076758614
@@ 3 3 -7.719238347556065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3366 %
Double Excitation Contribution : 8.6634 %
||T1||/||T2|| : 3.2470
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 | | 0.721676 |
| 3 1 | 2 2 | 26 | | -0.567394 |
| 3 1 | 3 2 | 27 | | -0.201145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073829 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.070314 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076083 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089231 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064019 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060971 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062232 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062996 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9995 %
Double Excitation Contribution : 8.0005 %
||T1||/||T2|| : 3.3910
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 | | 0.620073 |
| 3 1 | 2 2 | 26 | | 0.677775 |
| 3 1 | 4 2 | 28 | | 0.259465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059204 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062401 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081809 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061350 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057990 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066525 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067388 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068770 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080151 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057127 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.058541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7363 %
Double Excitation Contribution : 8.2637 %
||T1||/||T2|| : 3.3318
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 | | 0.922821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084056 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065401 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082395 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094829 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125045 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087643 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065170 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086833 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061519 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057493
*******************************************************************************
--------------------------
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 0.1664665952 4.5297864807
2 0.2585035102 7.0342383366
3 0.3005319877 8.1778913854
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862870880268267
@@ 3 2 -7.770833965255331
@@ 3 3 -7.728805487763783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4889 %
Double Excitation Contribution (+/-): 0.0083 % / 1.5028 %
||T1||/||T2|| : 8.0732
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 | | 0.652864 |
| 3 1 | 2 2 | 26 | | -0.619721 |
| 3 1 | 3 2 | 27 | | -0.306507 |
| 3 1 | 4 2 | 28 | | -0.244764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028635 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027679 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030052 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037093 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027096 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025315 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024673 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025901 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9562 %
||T1||/||T2|| : 7.0690
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 | | 0.734740 |
| 3 1 | 2 2 | 26 | | 0.557647 |
| 3 1 | 4 2 | 28 | | 0.275176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036141 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035952 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038269 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049196 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036448 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028554 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034716 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0853 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9093 %
||T1||/||T2|| : 7.1573
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 | | -0.378513 |
| 3 1 | 3 2 | 27 | | 0.888265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043053 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040792 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040473 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049327 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038488 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031158 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034987 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027675
*******************************************************************************
--------------------------
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 0.3085993434 8.3974152999
2 0.5572765778 15.1642670691
3 0.5853129832 15.9271764697
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.720738132099829
@@ 4 2 -7.472060897710846
@@ 4 3 -7.444024492260851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7635 %
Double Excitation Contribution : 8.2365 %
||T1||/||T2|| : 3.3378
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 | | 0.946799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091844 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.060885 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.088159 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096433 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116356 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084745 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073152 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080461 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058535 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.068660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191587
Printed all double excitations greater than 0.057399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2487 %
Double Excitation Contribution : 28.7513 %
||T1||/||T2|| : 1.5742
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 | | 0.543792 |
| 4 1 | 3 2 | 14 | | 0.622543 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126572 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126572 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.171800 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.137250 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.137250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8846
Printed all single excitations greater than 0.168818
Printed all double excitations greater than 0.107240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3242 %
Double Excitation Contribution : 15.6758 %
||T1||/||T2|| : 2.3193
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 | | -0.780417 |
| 4 1 | 3 2 | 14 | | 0.479774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.080200 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.080200 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.080179 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.084967 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.084967 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.082428 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.082781 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.079413 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084954 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.095303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.183656
Printed all double excitations greater than 0.079185
*******************************************************************************
--------------------------
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 0.3083978633 8.3919327482
2 0.5671919264 15.4340774292
3 0.5882776897 16.0078502370
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.720939612174150
@@ 4 2 -7.462145549119430
@@ 4 3 -7.441059785771770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9564 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0386 %
||T1||/||T2|| : 6.9234
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 | | 0.977489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046635 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.030944 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044954 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048578 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059676 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043352 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037723 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041196 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030115 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0462 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9476 %
||T1||/||T2|| : 7.0839
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 | | 0.750271 |
| 4 1 | 3 2 | 14 | | 0.621871 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035478 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033971 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036949 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042495 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030262 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030041 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028323 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.028777 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028180 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028595 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9576 %
Double Excitation Contribution (+/-): 0.0059 % / 2.0365 %
||T1||/||T2|| : 6.9254
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 | | -0.630694 |
| 4 1 | 3 2 | 14 | | 0.758417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030402 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029206 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032215 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037415 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034701 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033271 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035050 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044015 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032206 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028583
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 : -8.0293374754885001
Iter. 1: Coupled cluster CC3 energy : -8.0294740334857977
Iter. 2: Coupled cluster CC3 energy : -8.0294964187930180
Iter. 3: Coupled cluster CC3 energy : -8.0295040463379550
Iter. 4: Coupled cluster CC3 energy : -8.0295055696594062
Iter. 5: Coupled cluster CC3 energy : -8.0295056080445395
Iter. 6: Coupled cluster CC3 energy : -8.0295055111286988
Iter. 7: Coupled cluster CC3 energy : -8.0295055125161685
CC3 energy converged to within 0.10D-07 is -8.029505512516
Final 2-norm of the CC vector function: 1.58576805D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total RSTAR energy: -8.0293374755
Total CC3 energy: -8.0295055125
+--------------------------------------------+
! 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= 0.252849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1465608724 3.9881242087
2 0.2344778056 6.3804656565
3 0.2527187316 6.8768265016
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.882944640129408
@@ 1 2 -7.795027706931928
@@ 1 3 -7.776786780953451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5815 %
Double Excitation Contribution : 8.4185 %
||T1||/||T2|| : 3.2983
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 | | 0.799721 |
| 1 1 | 3 2 | 47 | | 0.472492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6790 %
Double Excitation Contribution : 8.3210 %
||T1||/||T2|| : 3.3193
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 | | 0.890164 |
| 1 1 | 6 2 | 50 | | 0.209875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075461 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191498
Printed all double excitations greater than 0.057692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5797 %
Double Excitation Contribution : 7.4203 %
||T1||/||T2|| : 3.5322
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 | | -0.498117 |
| 1 1 | 2 2 | 46 | | -0.212571 |
| 1 1 | 3 2 | 47 | | 0.748630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066852 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.069698 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077655 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.105384 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063350 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063827 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061624 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.055116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
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= 0.252719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146561 3.988124
2 0.234478 6.380466
3 0.252719 6.876827
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 -7.776786777629159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5815 %
Double Excitation Contribution : 8.4185 %
||T1||/||T2|| : 3.2983
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 | | 0.799721 |
| 1 1 | 3 2 | 47 | | 0.472492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6790 %
Double Excitation Contribution : 8.3210 %
||T1||/||T2|| : 3.3193
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 | | 0.890164 |
| 1 1 | 6 2 | 50 | | 0.209875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075460 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191498
Printed all double excitations greater than 0.057692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5797 %
Double Excitation Contribution : 7.4203 %
||T1||/||T2|| : 3.5322
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 | | -0.498117 |
| 1 1 | 2 2 | 46 | | -0.212571 |
| 1 1 | 3 2 | 47 | | 0.748630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066852 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.069698 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077655 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.105384 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063350 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063827 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061624 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.055116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
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= 0.234478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146562 3.988155
2 0.234478 6.380480
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.795027193590673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5815 %
Double Excitation Contribution : 8.4185 %
||T1||/||T2|| : 3.2983
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 | | 0.799721 |
| 1 1 | 3 2 | 47 | | 0.472492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6790 %
Double Excitation Contribution : 8.3210 %
||T1||/||T2|| : 3.3193
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 | | 0.890164 |
| 1 1 | 6 2 | 50 | | 0.209875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075461 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191498
Printed all double excitations greater than 0.057692
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146567 3.988300
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 -7.882938176137598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5815 %
Double Excitation Contribution : 8.4185 %
||T1||/||T2|| : 3.2983
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 | | 0.799721 |
| 1 1 | 3 2 | 47 | | 0.472492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191396
Printed all double excitations greater than 0.058029
--------------------------
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= 0.248791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341592368 3.6506585372
2 0.2210038000 6.0138193139
3 0.2487091036 6.7677189738
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895346275739723
@@ 1 2 -7.808501712505981
@@ 1 3 -7.780796408946132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2111 %
||T1||/||T2|| : 8.9880
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 | | 0.790544 |
| 1 1 | 3 2 | 47 | | 0.513019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0042 % / 1.6138 %
||T1||/||T2|| : 7.7978
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 | | 0.869001 |
| 1 1 | 4 2 | 48 | | 0.262900 |
| 1 1 | 6 2 | 50 | | 0.211441 |
| 1 1 | 7 2 | 51 | | -0.281153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9604 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0329 %
||T1||/||T2|| : 6.9304
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 | | -0.581795 |
| 1 1 | 3 2 | 47 | | 0.721971 |
| 1 1 | 6 2 | 50 | | 0.251381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062923 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033863 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047267 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028977 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029220 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033134 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035368 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028563
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= 0.248709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134159 3.650658
2 0.221004 6.013819
3 0.248709 6.767719
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 -7.780796411155163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2111 %
||T1||/||T2|| : 8.9880
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 | | 0.790544 |
| 1 1 | 3 2 | 47 | | 0.513019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0042 % / 1.6138 %
||T1||/||T2|| : 7.7978
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 | | 0.869001 |
| 1 1 | 4 2 | 48 | | 0.262900 |
| 1 1 | 6 2 | 50 | | 0.211441 |
| 1 1 | 7 2 | 51 | | -0.281153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9604 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0329 %
||T1||/||T2|| : 6.9304
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 | | -0.581795 |
| 1 1 | 3 2 | 47 | | 0.721971 |
| 1 1 | 6 2 | 50 | | 0.251381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062923 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033863 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047267 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028977 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029220 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033134 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035368 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028563
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= 0.221004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134158 3.650635
2 0.221003 6.013806
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.808502219308341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2111 %
||T1||/||T2|| : 8.9880
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 | | 0.790544 |
| 1 1 | 3 2 | 47 | | 0.513019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0042 % / 1.6138 %
||T1||/||T2|| : 7.7978
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 | | 0.869001 |
| 1 1 | 4 2 | 48 | | 0.262901 |
| 1 1 | 6 2 | 50 | | 0.211441 |
| 1 1 | 7 2 | 51 | | -0.281154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134156 3.650564
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.895349758427818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2111 %
||T1||/||T2|| : 8.9880
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 | | 0.790544 |
| 1 1 | 3 2 | 47 | | 0.513019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
*******************************************************************************
--------------------------
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= 0.310099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837349244 4.9996816210
2 0.2648489021 7.2069052330
3 0.3099954456 8.4354051745
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845770588104161
@@ 2 2 -7.764656610404387
@@ 2 3 -7.719510066881333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720442 |
| 2 1 | 2 2 | 26 | | -0.567378 |
| 2 1 | 3 2 | 27 | | -0.201169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620437 |
| 2 1 | 2 2 | 26 | | 0.676430 |
| 2 1 | 4 2 | 28 | | 0.259444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.922156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
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= 0.309995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183735 4.999682
2 0.264849 7.206905
3 0.309995 8.435405
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 -7.719510063699225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720442 |
| 2 1 | 2 2 | 26 | | -0.567378 |
| 2 1 | 3 2 | 27 | | -0.201169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620437 |
| 2 1 | 2 2 | 26 | | 0.676430 |
| 2 1 | 4 2 | 28 | | 0.259444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.922156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
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= 0.264849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183737 4.999744
2 0.264851 7.206951
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.764654940358025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720447 |
| 2 1 | 2 2 | 26 | | -0.567372 |
| 2 1 | 3 2 | 27 | | -0.201168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620431 |
| 2 1 | 2 2 | 26 | | 0.676435 |
| 2 1 | 4 2 | 28 | | 0.259445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062870 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082548 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061651 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058389 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068396 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069335 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183741 4.999854
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.845764258957582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720447 |
| 2 1 | 2 2 | 26 | | -0.567372 |
| 2 1 | 3 2 | 27 | | -0.201168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
*******************************************************************************
--------------------------
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= 0.300532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663973127 4.5279012086
2 0.2584210472 7.0319944035
3 0.3004566480 8.1758412880
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863108199773123
@@ 2 2 -7.771084465308691
@@ 2 3 -7.729048864486694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652675 |
| 2 1 | 2 2 | 26 | | -0.619715 |
| 2 1 | 3 2 | 27 | | -0.306311 |
| 2 1 | 4 2 | 28 | | -0.244899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9908 %
||T1||/||T2|| : 7.0057
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 | | 0.734663 |
| 2 1 | 2 2 | 26 | | 0.557593 |
| 2 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0495 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9448 %
||T1||/||T2|| : 7.0900
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 | | -0.377742 |
| 2 1 | 3 2 | 27 | | 0.888392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027932
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= 0.300457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166397 4.527901
2 0.258421 7.031994
3 0.300457 8.175841
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 -7.729048866291181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652675 |
| 2 1 | 2 2 | 26 | | -0.619715 |
| 2 1 | 3 2 | 27 | | -0.306311 |
| 2 1 | 4 2 | 28 | | -0.244899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9908 %
||T1||/||T2|| : 7.0057
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 | | 0.734663 |
| 2 1 | 2 2 | 26 | | 0.557593 |
| 2 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0495 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9448 %
||T1||/||T2|| : 7.0900
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 | | -0.377742 |
| 2 1 | 3 2 | 27 | | 0.888392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027932
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= 0.258421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166397 4.527883
2 0.258420 7.031970
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 -7.771085363002944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652677 |
| 2 1 | 2 2 | 26 | | -0.619714 |
| 2 1 | 3 2 | 27 | | -0.306310 |
| 2 1 | 4 2 | 28 | | -0.244898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9907 %
||T1||/||T2|| : 7.0057
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 | | 0.734661 |
| 2 1 | 2 2 | 26 | | 0.557595 |
| 2 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166395 4.527844
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 -7.863110313619773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652677 |
| 2 1 | 2 2 | 26 | | -0.619714 |
| 2 1 | 3 2 | 27 | | -0.306310 |
| 2 1 | 4 2 | 28 | | -0.244898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
*******************************************************************************
--------------------------
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= 0.310099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837349244 4.9996816210
2 0.2648489021 7.2069052330
3 0.3099954456 8.4354051745
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845770588104161
@@ 3 2 -7.764656610404389
@@ 3 3 -7.719510066881329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720442 |
| 3 1 | 2 2 | 26 | | -0.567378 |
| 3 1 | 3 2 | 27 | | -0.201169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620437 |
| 3 1 | 2 2 | 26 | | 0.676430 |
| 3 1 | 4 2 | 28 | | 0.259444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.922156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
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= 0.309995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183735 4.999682
2 0.264849 7.206905
3 0.309995 8.435405
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 -7.719510063699217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720442 |
| 3 1 | 2 2 | 26 | | -0.567378 |
| 3 1 | 3 2 | 27 | | -0.201169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620437 |
| 3 1 | 2 2 | 26 | | 0.676430 |
| 3 1 | 4 2 | 28 | | 0.259444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.922156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
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= 0.264849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183737 4.999744
2 0.264851 7.206951
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.764654940358029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720447 |
| 3 1 | 2 2 | 26 | | -0.567372 |
| 3 1 | 3 2 | 27 | | -0.201168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8584 %
Double Excitation Contribution : 8.1416 %
||T1||/||T2|| : 3.3590
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 | | 0.620431 |
| 3 1 | 2 2 | 26 | | 0.676435 |
| 3 1 | 4 2 | 28 | | 0.259445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062870 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082548 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061651 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058389 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068396 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069335 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191686
Printed all double excitations greater than 0.057067
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183741 4.999854
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.845764258957581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1727 %
Double Excitation Contribution : 8.8273 %
||T1||/||T2|| : 3.2138
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 | | 0.720447 |
| 3 1 | 2 2 | 26 | | -0.567372 |
| 3 1 | 3 2 | 27 | | -0.201168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
*******************************************************************************
--------------------------
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= 0.300532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663973127 4.5279012086
2 0.2584210472 7.0319944035
3 0.3004566480 8.1758412880
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863108199773121
@@ 3 2 -7.771084465308693
@@ 3 3 -7.729048864486692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652675 |
| 3 1 | 2 2 | 26 | | -0.619715 |
| 3 1 | 3 2 | 27 | | -0.306311 |
| 3 1 | 4 2 | 28 | | -0.244899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9908 %
||T1||/||T2|| : 7.0057
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 | | 0.734663 |
| 3 1 | 2 2 | 26 | | 0.557593 |
| 3 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0495 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9448 %
||T1||/||T2|| : 7.0900
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 | | -0.377742 |
| 3 1 | 3 2 | 27 | | 0.888392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027932
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= 0.300457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166397 4.527901
2 0.258421 7.031994
3 0.300457 8.175841
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 -7.729048866291176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652675 |
| 3 1 | 2 2 | 26 | | -0.619715 |
| 3 1 | 3 2 | 27 | | -0.306311 |
| 3 1 | 4 2 | 28 | | -0.244899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9908 %
||T1||/||T2|| : 7.0057
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 | | 0.734663 |
| 3 1 | 2 2 | 26 | | 0.557593 |
| 3 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0495 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9448 %
||T1||/||T2|| : 7.0900
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 | | -0.377742 |
| 3 1 | 3 2 | 27 | | 0.888392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027932
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= 0.258421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166397 4.527883
2 0.258420 7.031970
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 -7.771085363002944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652677 |
| 3 1 | 2 2 | 26 | | -0.619714 |
| 3 1 | 3 2 | 27 | | -0.306310 |
| 3 1 | 4 2 | 28 | | -0.244898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9907 %
||T1||/||T2|| : 7.0057
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 | | 0.734661 |
| 3 1 | 2 2 | 26 | | 0.557595 |
| 3 1 | 4 2 | 28 | | 0.275237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166395 4.527844
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 -7.863110313619772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.0087 % / 1.5340 %
||T1||/||T2|| : 7.9887
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 | | 0.652677 |
| 3 1 | 2 2 | 26 | | -0.619714 |
| 3 1 | 3 2 | 27 | | -0.306310 |
| 3 1 | 4 2 | 28 | | -0.244898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
*******************************************************************************
--------------------------
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= 0.585313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084904460 8.3944520507
2 0.5555135033 15.1162913714
3 0.5846382671 15.9088165112
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.721015066533930
@@ 4 2 -7.473992009241066
@@ 4 3 -7.444867245369147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6260 %
Double Excitation Contribution : 8.3740 %
||T1||/||T2|| : 3.3078
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 | | 0.946061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6616 %
Double Excitation Contribution : 33.3384 %
||T1||/||T2|| : 1.4141
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 | | 0.515449 |
| 4 1 | 3 2 | 14 | | 0.610461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190532 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149889 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8721
Printed all single excitations greater than 0.163293
Printed all double excitations greater than 0.115479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3794 %
Double Excitation Contribution : 17.6206 %
||T1||/||T2|| : 2.1622
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 | | -0.798385 |
| 4 1 | 3 2 | 14 | | 0.427028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.093246 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.093246 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.091963 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.092081 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.092081 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.084250 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087091 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088488 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.181526
Printed all double excitations greater than 0.083954
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= 0.584638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308490 8.394453
2 0.555514 15.116299
3 0.584638 15.908820
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 -7.444867132284327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6260 %
Double Excitation Contribution : 8.3740 %
||T1||/||T2|| : 3.3078
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 | | 0.946061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6617 %
Double Excitation Contribution : 33.3383 %
||T1||/||T2|| : 1.4141
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 | | 0.515453 |
| 4 1 | 3 2 | 14 | | 0.610459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190531 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149888 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8721
Printed all single excitations greater than 0.163293
Printed all double excitations greater than 0.115479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3792 %
Double Excitation Contribution : 17.6208 %
||T1||/||T2|| : 2.1622
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 | | -0.798382 |
| 4 1 | 3 2 | 14 | | 0.427031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.093247 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.093247 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.091964 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.092081 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.092081 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.084250 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087091 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088488 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.181526
Printed all double excitations greater than 0.083954
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= 0.555514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308491 8.394480
2 0.555526 15.116621
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.473979901478748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6260 %
Double Excitation Contribution : 8.3740 %
||T1||/||T2|| : 3.3078
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 | | 0.946061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6617 %
Double Excitation Contribution : 33.3383 %
||T1||/||T2|| : 1.4141
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 | | 0.515453 |
| 4 1 | 3 2 | 14 | | 0.610459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190531 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149888 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8721
Printed all single excitations greater than 0.163293
Printed all double excitations greater than 0.115479
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308500 8.394722
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.721005160609725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6324 %
Double Excitation Contribution : 8.3676 %
||T1||/||T2|| : 3.3092
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 | | 0.946095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093039 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061308 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089316 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097089 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117342 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085022 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073813 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080918 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058556 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057853
*******************************************************************************
--------------------------
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= 0.588278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083251317 8.3899536200
2 0.5671082898 15.4318015612
3 0.5881788400 16.0051603991
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.721180380828121
@@ 4 2 -7.462397222760340
@@ 4 3 -7.441326672528206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0756 %
||T1||/||T2|| : 6.8597
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 | | 0.977305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9866 %
||T1||/||T2|| : 7.0122
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 | | 0.751076 |
| 4 1 | 3 2 | 14 | | 0.620613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9135 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0802 %
||T1||/||T2|| : 6.8504
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 | | -0.629182 |
| 4 1 | 3 2 | 14 | | 0.759377 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030824 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029599 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032465 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037713 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035212 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033757 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035356 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044487 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032369 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028889
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= 0.588179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308325 8.389954
2 0.567108 15.431801
3 0.588179 16.005160
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 -7.441326674925254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0756 %
||T1||/||T2|| : 6.8597
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 | | 0.977305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9866 %
||T1||/||T2|| : 7.0122
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 | | 0.751076 |
| 4 1 | 3 2 | 14 | | 0.620613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9135 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0802 %
||T1||/||T2|| : 6.8504
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 | | -0.629182 |
| 4 1 | 3 2 | 14 | | 0.759377 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030824 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029599 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032465 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037713 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035212 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033757 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035356 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044487 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032369 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028889
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= 0.567108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308325 8.389937
2 0.567108 15.431788
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 -7.462397709592079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0756 %
||T1||/||T2|| : 6.8597
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 | | 0.977305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9866 %
||T1||/||T2|| : 7.0122
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 | | 0.751076 |
| 4 1 | 3 2 | 14 | | 0.620613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308318 8.389749
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.721187917776800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0756 %
||T1||/||T2|| : 6.8597
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 | | 0.977305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9574907995
Total MP2 energy: -8.0175623255
Total CC2 energy: -8.0176602561
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1552409 | 4.22432 | 34071.437 | 96.24 |
| ^1A1 | 2 | 0.2413026 | 6.56618 | 52959.805 | 95.79 |
| ^1A1 | 3 | 0.2581748 | 7.02529 | 56662.809 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1376330 | 3.74518 | 30206.951 | 99.48 |
| ^3A1 | 2 | 0.2253319 | 6.13159 | 49454.632 | 99.27 |
| ^3A1 | 3 | 0.2534365 | 6.89636 | 55622.872 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1920765 | 5.22667 | 42155.925 | 95.62 |
| ^1B1 | 2 | 0.2708333 | 7.36975 | 59441.043 | 95.61 |
| ^1B1 | 3 | 0.3180762 | 8.65529 | 69809.657 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1718383 | 4.67596 | 37714.141 | 99.45 |
| ^3B1 | 2 | 0.2633743 | 7.16678 | 57803.982 | 98.95 |
| ^3B1 | 3 | 0.3073416 | 8.36319 | 67453.684 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1920765 | 5.22667 | 42155.925 | 95.62 |
| ^1B2 | 2 | 0.2708333 | 7.36975 | 59441.043 | 95.61 |
| ^1B2 | 3 | 0.3180762 | 8.65529 | 69809.657 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1718383 | 4.67596 | 37714.141 | 99.45 |
| ^3B2 | 2 | 0.2633743 | 7.16678 | 57803.982 | 98.95 |
| ^3B2 | 3 | 0.3073416 | 8.36319 | 67453.684 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3154161 | 8.58291 | 69225.828 | 95.64 |
| ^1A2 | 2 | 0.5754861 | 15.65977 | 126304.608 | 95.16 |
| ^1A2 | 3 | 0.5980178 | 16.27289 | 131249.724 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3162581 | 8.60582 | 69410.639 | 99.12 |
| ^3A2 | 2 | 0.5751806 | 15.65146 | 126237.547 | 99.21 |
| ^3A2 | 3 | 0.5968642 | 16.24150 | 130996.558 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8624193642
2 ^1A1 -7.7763576280
3 ^1A1 -7.7594854975
1 ^3A1 -7.8800272587
2 ^3A1 -7.7923283730
3 ^3A1 -7.7642237997
1 ^1B1 -7.8255837289
2 ^1B1 -7.7468269331
3 ^1B1 -7.6995840501
1 ^3B1 -7.8458219846
2 ^3B1 -7.7542859349
3 ^3B1 -7.7103186536
1 ^1B2 -7.8255837289
2 ^1B2 -7.7468269331
3 ^1B2 -7.6995840501
1 ^3B2 -7.8458219846
2 ^3B2 -7.7542859349
3 ^3B2 -7.7103186536
1 ^1A2 -7.7022441727
2 ^1A2 -7.4421741117
3 ^1A2 -7.4196425045
1 ^3A2 -7.7014021105
2 ^3A2 -7.4424796654
3 ^3A2 -7.4207960159
Total SCF energy: -7.9574907995
Total RSTAR energy: -8.0176602561
Total CCSD energy: -8.0293374755
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1468823 | 3.99687 | 32236.928 | 91.79 |
| ^1A1 | 2 | 0.2345937 | 6.38362 | 51487.354 | 91.80 |
| ^1A1 | 3 | 0.2528488 | 6.88037 | 55493.903 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1341723 | 3.65101 | 29447.423 | 98.80 |
| ^3A1 | 2 | 0.2210451 | 6.01494 | 48513.799 | 98.41 |
| ^3A1 | 3 | 0.2487912 | 6.76995 | 54603.356 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1839379 | 5.00521 | 40369.706 | 91.34 |
| ^1B1 | 2 | 0.2649804 | 7.21048 | 58156.475 | 92.00 |
| ^1B1 | 3 | 0.3100991 | 8.43823 | 68058.891 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664666 | 4.52979 | 36535.194 | 98.49 |
| ^3B1 | 2 | 0.2585035 | 7.03424 | 56734.962 | 98.04 |
| ^3B1 | 3 | 0.3005320 | 8.17789 | 65959.147 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1839379 | 5.00521 | 40369.706 | 91.34 |
| ^1B2 | 2 | 0.2649804 | 7.21048 | 58156.475 | 92.00 |
| ^1B2 | 3 | 0.3100991 | 8.43823 | 68058.891 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664666 | 4.52979 | 36535.194 | 98.49 |
| ^3B2 | 2 | 0.2585035 | 7.03424 | 56734.962 | 98.04 |
| ^3B2 | 3 | 0.3005320 | 8.17789 | 65959.147 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3085993 | 8.39742 | 67729.727 | 91.76 |
| ^1A2 | 2 | 0.5572766 | 15.16427 | 122308.070 | 71.25 |
| ^1A2 | 3 | 0.5853130 | 15.92718 | 128461.350 | 84.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3083979 | 8.39193 | 67685.507 | 97.96 |
| ^3A2 | 2 | 0.5671919 | 15.43408 | 124484.238 | 98.05 |
| ^3A2 | 3 | 0.5882777 | 16.00785 | 129112.028 | 97.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8824552222
2 ^1A1 -7.7947438252
3 ^1A1 -7.7764886479
1 ^3A1 -7.8951651427
2 ^3A1 -7.8082923386
3 ^3A1 -7.7805462759
1 ^1B1 -7.8453995602
2 ^1B1 -7.7643570768
3 ^1B1 -7.7192383476
1 ^3B1 -7.8628708803
2 ^3B1 -7.7708339653
3 ^3B1 -7.7288054878
1 ^1B2 -7.8453995602
2 ^1B2 -7.7643570768
3 ^1B2 -7.7192383476
1 ^3B2 -7.8628708803
2 ^3B2 -7.7708339653
3 ^3B2 -7.7288054878
1 ^1A2 -7.7207381321
2 ^1A2 -7.4720608977
3 ^1A2 -7.4440244923
1 ^3A2 -7.7209396122
2 ^3A2 -7.4621455491
3 ^3A2 -7.4410597858
Total SCF energy: -7.9574907995
Total RSTAR energy: -8.0293374755
Total CC3 energy: -8.0295055125
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1465673 | 3.98830 | 32167.812 | 91.58 |
| ^1A1 | 2 | 0.2344783 | 6.38048 | 51462.042 | 91.68 |
| ^1A1 | 3 | 0.2527187 | 6.87683 | 55465.351 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1341558 | 3.65056 | 29443.784 | 98.78 |
| ^3A1 | 2 | 0.2210033 | 6.01381 | 48504.616 | 98.38 |
| ^3A1 | 3 | 0.2487091 | 6.76772 | 54585.338 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1837413 | 4.99985 | 40326.544 | 91.17 |
| ^1B1 | 2 | 0.2648506 | 7.20695 | 58127.981 | 91.86 |
| ^1B1 | 3 | 0.3099954 | 8.43541 | 68036.136 | 91.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1663952 | 4.52784 | 36519.525 | 98.46 |
| ^3B1 | 2 | 0.2584201 | 7.03197 | 56716.667 | 98.00 |
| ^3B1 | 3 | 0.3004566 | 8.17584 | 65942.611 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1837413 | 4.99985 | 40326.544 | 91.17 |
| ^1B2 | 2 | 0.2648506 | 7.20695 | 58127.981 | 91.86 |
| ^1B2 | 3 | 0.3099954 | 8.43541 | 68036.136 | 91.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1663952 | 4.52784 | 36519.525 | 98.46 |
| ^3B2 | 2 | 0.2584201 | 7.03197 | 56716.667 | 98.00 |
| ^3B2 | 3 | 0.3004566 | 8.17584 | 65942.611 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3085004 | 8.39472 | 67708.000 | 91.63 |
| ^1A2 | 2 | 0.5555256 | 15.11662 | 121923.778 | 66.66 |
| ^1A2 | 3 | 0.5846384 | 15.90882 | 128313.292 | 82.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3083176 | 8.38975 | 67667.890 | 97.92 |
| ^3A2 | 2 | 0.5671078 | 15.43179 | 124465.775 | 98.01 |
| ^3A2 | 3 | 0.5881788 | 16.00516 | 129090.332 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8829381761
2 ^1A1 -7.7950271936
3 ^1A1 -7.7767867776
1 ^3A1 -7.8953497584
2 ^3A1 -7.8085022193
3 ^3A1 -7.7807964112
1 ^1B1 -7.8457642590
2 ^1B1 -7.7646549404
3 ^1B1 -7.7195100637
1 ^3B1 -7.8631103136
2 ^3B1 -7.7710853630
3 ^3B1 -7.7290488663
1 ^1B2 -7.8457642590
2 ^1B2 -7.7646549404
3 ^1B2 -7.7195100637
1 ^3B2 -7.8631103136
2 ^3B2 -7.7710853630
3 ^3B2 -7.7290488663
1 ^1A2 -7.7210051606
2 ^1A2 -7.4739799015
3 ^1A2 -7.4448671323
1 ^3A2 -7.7211879178
2 ^3A2 -7.4623977096
3 ^3A2 -7.4413266749
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2051.022 531.480
Date and time (Linux) : Sat Jan 18 07:40:47 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 14 seconds
Total wall time used in DALTON: 8 minutes 52 seconds
Date and time (Linux) : Sat Jan 18 07:40:47 2020
Host name : nazare094.cluster
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