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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:36:54 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.32657035 Isotope 1
1 : 0.00000000 0.00000000 2.27342965 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 -0.3265703536
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.668178 0.000000 1.000000 0.000000
IC 1.668178 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 302952.78 MHz ( 10.105417 cm-1)
@ Nuclear repulsion energy : 1.153846153846 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 1.29371859 3.28830444 10.96860295
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 1.92 seconds
Total CPU time used in HERMIT: 2.16 seconds
Total wall time used in HERMIT: 0.55 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.490144 -0.580400 -0.166641 -0.066814
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:36:54 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.93973896516 7.30D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.955049
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97594037720 1.47D-01 -3.62D-02 2 0 0 0
Virial theorem: -V/T = 1.981120
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97866436040 2.45D-02 -2.72D-03 2 0 0 0
Virial theorem: -V/T = 1.985327
@ MULPOP Li 0.24; H -0.24;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97879327351 4.13D-03 -1.29D-04 2 0 0 0
Virial theorem: -V/T = 1.985703
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 5 -7.97879966909 8.83D-04 -6.40D-06 2 0 0 0
Virial theorem: -V/T = 1.985684
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 6 -7.97880006660 2.03D-04 -3.98D-07 2 0 0 0
Virial theorem: -V/T = 1.985690
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 7 -7.97880009256 3.71D-05 -2.60D-08 2 0 0 0
Virial theorem: -V/T = 1.985695
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 8 -7.97880009329 2.71D-06 -7.30D-10 2 0 0 0
Virial theorem: -V/T = 1.985697
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 9 -7.97880009330 3.33D-07 -2.33D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.978800093295 3.33D-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 -2.42740083 -0.31291263 -0.00161545 0.05208820 0.05778154
0.14573144 0.16925996 0.17924856 0.21138462 0.35050057
0.39102596 0.42551426 0.45998006 0.50974097 0.52582900
0.67828559 0.79107915 0.82899076 0.96918676 0.99838043
1.19330921 1.23550562
2 B1 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853
0.49110135 0.49137909 0.66120085 0.99130599 1.04762007
1.24812929 1.28007611 1.35230823 1.46542621 1.52403329
1.97764327 2.44120009 3.28689473 4.34993673 5.02876886
3 B2 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853
0.49110135 0.49137909 0.66120085 0.99130599 1.04762007
1.24812929 1.28007611 1.35230823 1.46542621 1.52403329
1.97764327 2.44120009 3.28689473 4.34993673 5.02876886
4 A2 0.16925996 0.45998006 0.50974097 0.99838043 1.23550562
1.24612651 1.35875108 1.97984110 2.73739313 6.35425861
8.65491334
E(LUMO) : -0.00161545 au (symmetry 1)
- E(HOMO) : -0.31291263 au (symmetry 1)
------------------------------------------
gap : 0.31129718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.403 0.401
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978800093295
@ Nuclear repulsion: 1.153846153846
@ Electronic energy: -9.132646247142
@ Final gradient norm: 0.000000332694
Date and time (Linux) : Sat Jan 18 07:36:55 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0021 -0.0103 0.0029 -0.0606 -0.0067 0.0504 -0.0000
2 Li :s 0.0107 0.2103 0.0790 -0.0345 0.0880 0.1082 -0.0000
3 Li :s 0.0070 0.0975 9.9329 -27.5963 -24.7582 30.1184 -0.0000
4 Li :s -0.0105 0.3848 -17.1438 50.5945 41.5159 -52.4575 0.0000
5 Li :s 0.0005 0.0180 2.4797 -5.5031 -3.8767 3.7489 -0.0000
6 Li :pz -0.0218 0.0843 -0.0360 -0.0081 -0.0343 0.0099 -0.0000
7 Li :pz -0.0008 0.1797 0.2188 0.8801 -1.6287 -0.6375 0.0000
8 Li :pz -0.0001 0.0603 0.0611 0.7144 -1.8525 -0.9284 0.0000
9 Li :pz -0.0001 0.0040 -0.5293 -0.9275 1.3725 0.5671 -0.0000
10 Li :dxx -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 -0.4060
11 Li :dyy -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 0.4060
12 Li :dzz -0.0074 0.0185 0.0469 0.2527 -0.2411 0.1273 0.0000
13 Li :dxx -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 1.8220
14 Li :dyy -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 -1.8220
15 Li :dzz -0.0007 -0.0169 -0.0431 -0.6775 0.2088 -1.0643 0.0000
16 Li :dxx 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 -0.9065
17 Li :dyy 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 0.9065
18 Li :dzz 0.0005 -0.0249 1.9671 -5.2925 -4.8059 6.9337 -0.0000
19 Li :fxxz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 -0.0137
20 Li :fyyz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 0.0137
21 Li :fzzz -0.0037 0.0063 0.0078 0.0235 -0.0496 -0.0325 0.0000
22 Li :fxxz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 0.0417
23 Li :fyyz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 -0.0417
24 Li :fzzz -0.0008 -0.0048 -0.0203 -0.0668 0.1199 0.1326 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 -0.1387
26 Li :g500 0.0006 0.0007 -0.0148 -0.0019 0.0313 -0.1217 0.0000
27 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 -0.1388
28 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 0.1387
29 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 0.1388
30 Li :g500 -0.0009 0.0033 0.0149 0.0605 -0.0627 0.0752 0.0000
31 H :s 0.0160 0.8042 -0.1210 0.0648 -0.1106 0.1566 0.0000
32 H :s -0.0019 -0.0316 0.0111 0.0282 -0.0436 -0.0839 0.0000
33 H :s 0.0308 -0.1862 -0.2289 -0.7782 1.3658 1.0552 -0.0000
34 H :s 0.0000 0.0111 -0.2218 -0.5808 1.0577 -0.9186 0.0000
35 H :pz 0.0007 0.0027 0.0032 0.0095 -0.0177 0.0225 -0.0000
36 H :pz -0.0048 -0.0189 -0.0126 -0.0400 0.0729 -0.0859 0.0000
37 H :pz -0.0123 0.0117 0.0906 0.2750 -0.4954 -0.2514 0.0000
41 H :dxx -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 0.0003
42 H :dyy -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 -0.0003
43 H :dzz 0.0011 0.0044 -0.0027 -0.0071 0.0121 0.0058 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0649 -0.0715 -0.1465 -0.0926 0.0109
2 Li :s -0.2940 -0.0872 -0.1808 -0.3345 0.2330
3 Li :s -60.2444 8.0058 -35.0129 51.7695 -41.6405
4 Li :s 102.4484 -3.6612 56.0669 -91.4611 71.1635
5 Li :s -6.7114 -0.1444 -2.5658 4.5906 -3.3664
6 Li :pz 0.0338 -0.0948 -0.1034 -0.0031 0.0113
7 Li :pz -0.6610 4.0675 2.4413 2.1859 -0.6789
8 Li :pz -0.5472 4.8784 -1.6338 -1.3543 -0.9458
9 Li :pz 0.2230 -1.2782 -0.0094 0.1666 0.2483
10 Li :dxx -0.0194 -0.1441 0.0085 -0.0941 -0.5208
11 Li :dyy -0.0194 -0.1441 0.0085 -0.0941 -0.5208
12 Li :dzz 0.0785 0.7577 0.8629 1.3331 0.5226
13 Li :dxx 0.1249 0.3044 -0.6376 0.2843 2.4512
14 Li :dyy 0.1249 0.3044 -0.6376 0.2843 2.4512
15 Li :dzz -1.0159 -1.3940 -0.7948 -4.1448 -2.9360
16 Li :dxx -12.0647 0.2753 -6.9649 11.0670 -9.3530
17 Li :dyy -12.0647 0.2753 -6.9649 11.0670 -9.3530
18 Li :dzz -11.4376 2.2546 -8.9555 11.0768 -8.2862
19 Li :fxxz 0.0374 -0.1371 -0.2226 -0.1301 0.0173
20 Li :fyyz 0.0374 -0.1371 -0.2226 -0.1301 0.0173
21 Li :fzzz -0.0405 0.0919 0.2406 0.1489 -0.0287
22 Li :fxxz 0.1553 -0.4620 -0.7359 -0.3977 0.1303
23 Li :fyyz 0.1553 -0.4620 -0.7359 -0.3977 0.1303
24 Li :fzzz 0.1099 -0.2149 -0.7072 -0.3059 0.1553
25 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892
26 Li :g500 -0.0521 -0.0899 0.0003 -0.0588 -0.3785
27 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178
28 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892
29 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178
30 Li :g500 0.0287 0.1983 0.1757 0.4135 0.2000
31 H :s 0.0254 -0.3692 0.2550 -0.1730 -0.2014
32 H :s -0.0469 0.0957 0.2978 0.1289 -0.0372
33 H :s 1.0079 -2.8206 -6.1093 -3.6143 0.5035
34 H :s -0.1277 -6.7746 10.2811 5.2032 0.9094
35 H :pz 0.0069 0.1155 -0.2001 -0.0960 -0.0142
36 H :pz -0.0198 -0.4387 0.7472 0.3484 0.0355
37 H :pz -0.2880 1.3336 1.2093 0.7866 -0.2569
41 H :dxx -0.0104 0.0015 0.0975 0.0348 -0.0092
42 H :dyy -0.0104 0.0015 0.0975 0.0348 -0.0092
43 H :dzz 0.0047 -0.0476 0.0197 0.0188 0.0185
44 H :fxxz 0.0025 0.0411 -0.0767 -0.0390 -0.0060
45 H :fyyz 0.0025 0.0411 -0.0767 -0.0390 -0.0060
46 H :fzzz 0.0022 0.0438 -0.0748 -0.0367 -0.0053
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 0.0687 0.0245 -0.1013 -0.0194 0.0000 0.0322
2 Li :px 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810
3 Li :px -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230
4 Li :px 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134
5 Li :dxz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213
6 Li :dxz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071
7 Li :dxz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374
8 Li :fxxx -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646
9 Li :fxyy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646
10 Li :fxzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962
11 Li :fxxx 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025
12 Li :fxyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025
13 Li :fxzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564
14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510
15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510
16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377
17 H :px -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473
18 H :px 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519
19 H :px -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743
21 H :dxz -0.0020 0.0022 0.0051 0.0133 -0.0185 -0.0000 -0.0332
22 H :fxxx -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940
23 H :fxyy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940
24 H :fxzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916
Orbital 8 9 10
1 Li :px 0.3350 0.0232 0.0556
2 Li :px -0.1814 -0.3478 1.3248
3 Li :px 2.3534 0.1200 -0.0801
4 Li :px -0.6361 -0.0254 0.0165
5 Li :dxz -0.1106 2.9218 1.0594
6 Li :dxz 0.2298 -11.4539 -2.5767
7 Li :dxz -0.0102 1.3963 0.4233
8 Li :fxxx 0.1706 0.0076 0.0058
9 Li :fxyy 0.1706 0.0076 0.0058
10 Li :fxzz 0.1977 -0.1118 0.0177
11 Li :fxxx -0.4769 0.0252 -0.1772
12 Li :fxyy -0.4769 0.0252 -0.1772
13 Li :fxzz -0.5233 -0.1998 0.5418
14 Li :g500 -0.0333 1.0035 0.3991
15 Li :g500 -0.0333 1.0035 0.3991
16 Li :g500 -0.0297 1.0209 0.3728
17 H :px 0.0614 0.4539 -1.0283
18 H :px -0.2252 -1.6564 3.8175
19 H :px 0.0976 1.2624 -3.1810
21 H :dxz 0.0189 -0.0188 0.0379
22 H :fxxx 0.0226 0.1655 -0.3803
23 H :fxyy 0.0226 0.1655 -0.3803
24 H :fxzz 0.0232 0.1722 -0.3800
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 0.0687 0.0245 -0.1013 -0.0194 -0.0000 0.0322
2 Li :py 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810
3 Li :py -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230
4 Li :py 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134
5 Li :dyz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213
6 Li :dyz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071
7 Li :dyz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374
8 Li :fxxy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646
9 Li :fyyy -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646
10 Li :fyzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962
11 Li :fxxy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025
12 Li :fyyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025
13 Li :fyzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564
14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510
15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510
16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377
17 H :py -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473
18 H :py 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519
19 H :py -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743
21 H :dyz -0.0020 0.0022 0.0051 0.0133 -0.0185 0.0000 -0.0332
22 H :fxxy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940
23 H :fyyy -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940
24 H :fyzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916
Orbital 8 9 10
1 Li :py 0.3350 0.0232 0.0556
2 Li :py -0.1814 -0.3478 1.3248
3 Li :py 2.3534 0.1200 -0.0801
4 Li :py -0.6361 -0.0254 0.0165
5 Li :dyz -0.1106 2.9218 1.0594
6 Li :dyz 0.2298 -11.4539 -2.5767
7 Li :dyz -0.0102 1.3963 0.4233
8 Li :fxxy 0.1706 0.0076 0.0058
9 Li :fyyy 0.1706 0.0076 0.0058
10 Li :fyzz 0.1977 -0.1118 0.0177
11 Li :fxxy -0.4769 0.0252 -0.1772
12 Li :fyyy -0.4769 0.0252 -0.1772
13 Li :fyzz -0.5233 -0.1998 0.5418
14 Li :g500 -0.0333 1.0035 0.3991
15 Li :g500 -0.0333 1.0035 0.3991
16 Li :g500 -0.0297 1.0209 0.3728
17 H :py 0.0614 0.4539 -1.0283
18 H :py -0.2252 -1.6564 3.8175
19 H :py 0.0976 1.2624 -3.1810
21 H :dyz 0.0189 -0.0188 0.0379
22 H :fxxy 0.0226 0.1655 -0.3803
23 H :fyyy 0.0226 0.1655 -0.3803
24 H :fyzz 0.0232 0.1722 -0.3800
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8120 -1.6833 -0.8281 3.0887 -0.0697 0.0000 0.2457
2 Li :dxy 3.6440 7.7831 3.8870 -11.5035 0.3102 -0.0000 -0.8783
3 Li :dxy -1.8130 -1.6520 -0.7561 1.4404 -0.0378 0.0000 0.0922
4 Li :fxyz -0.0274 0.1627 -0.3737 -0.1433 -0.2977 0.0000 1.5731
5 Li :fxyz 0.0835 -0.5974 1.1400 0.0824 0.2580 -0.0000 -0.9958
6 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 0.2887 0.0619
7 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 -0.2887 0.0619
8 Li :g500 -0.2776 -0.5756 -0.3220 1.0831 0.6434 -0.0000 0.2347
9 H :dxy -0.0002 -0.0002 -0.0002 0.0013 0.0180 0.0000 0.0065
10 H :dxy 0.0006 -0.0002 0.0123 -0.0046 -0.1187 0.0000 -0.0386
11 H :fxyz -0.0003 0.0032 -0.0065 -0.0013 0.0171 -0.0000 0.0183
Orbital 8 9 10
1 Li :dxy -0.8203 -0.2308 0.1273
2 Li :dxy 9.9092 0.3989 0.0626
3 Li :dxy -0.9565 -0.0255 -0.0009
4 Li :fxyz -0.0044 -0.5716 0.2554
5 Li :fxyz -0.0061 0.1007 -0.1508
6 Li :g500 -1.0941 -0.0018 -0.0224
7 Li :g500 -1.0941 -0.0018 -0.0224
8 Li :g500 -1.1025 -0.3929 0.0470
9 H :dxy -0.0030 -0.1588 -0.0686
10 H :dxy 0.0263 1.3785 -0.0995
11 H :fxyz 0.0001 0.0080 1.0164
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:36:55 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0376974216796100
Iter. 1: Coupled cluster CC2 energy : -8.0376941317775774
Iter. 2: Coupled cluster CC2 energy : -8.0378007060124830
Iter. 3: Coupled cluster CC2 energy : -8.0378041482927856
Iter. 4: Coupled cluster CC2 energy : -8.0378011430335121
Iter. 5: Coupled cluster CC2 energy : -8.0378016492238533
Iter. 6: Coupled cluster CC2 energy : -8.0378017399905950
Iter. 7: Coupled cluster CC2 energy : -8.0378016993808874
Iter. 8: Coupled cluster CC2 energy : -8.0378017033677640
CC2 energy converged to within 0.10D-07 is -8.037801703368
Final 2-norm of the CC vector function: 5.06253802D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total MP2 energy: -8.0376974217
Total CC2 energy: -8.0378017034
+--------------------------------------------+
! 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 0.1515504446 4.1238973749
2 0.2368942264 6.4462198128
3 0.2536338655 6.9017285629
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.886251258777499
@@ 1 2 -7.800907476926497
@@ 1 3 -7.784167837863263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0671 %
Double Excitation Contribution : 3.9329 %
||T1||/||T2|| : 4.9423
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 | | 0.840350 |
| 1 1 | 3 2 | 47 | | 0.436384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071306 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099985 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058039 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064540 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.043695 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.040747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7595 %
Double Excitation Contribution : 4.2405 %
||T1||/||T2|| : 4.7520
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 | | -0.208081 |
| 1 1 | 2 2 | 46 | | 0.918586 |
| 1 1 | 6 2 | 50 | | -0.208980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083983 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.048218 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070998 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.068379 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088372 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.059946 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1434 %
Double Excitation Contribution : 3.8566 %
||T1||/||T2|| : 4.9929
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 | | -0.454715 |
| 1 1 | 3 2 | 47 | | 0.821530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049694 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.040437 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.040993 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.046480 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067909 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.063450 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.077389 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.047851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039277
--------------------------
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 0.1338386669 3.6419353870
2 0.2211505296 6.0178120281
3 0.2481844388 6.7534421199
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.903963036471994
@@ 1 2 -7.816651173809271
@@ 1 3 -7.789617264540212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4775 %
Double Excitation Contribution (+/-): 0.0074 % / 0.5152 %
||T1||/||T2|| : 13.7975
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 | | 0.800314 |
| 1 1 | 3 2 | 47 | | 0.499404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016435 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025405 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025894 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021052 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019099 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015834 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.016930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.0030 % / 0.7209 %
||T1||/||T2|| : 11.7108
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 | | 0.857795 |
| 1 1 | 4 2 | 48 | | 0.240765 |
| 1 1 | 7 2 | 51 | | -0.292656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034828 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026677 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026438 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.033056 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.027163 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.020572 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.018873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8810 %
Double Excitation Contribution (+/-): 0.0045 % / 1.1145 %
||T1||/||T2|| : 9.4003
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 | | -0.568664 |
| 1 1 | 2 2 | 46 | | 0.244420 |
| 1 1 | 3 2 | 47 | | 0.699074 |
| 1 1 | 6 2 | 50 | | -0.268546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.058365 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029216 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033363 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025753 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023220 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025250 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.021283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021156
*******************************************************************************
--------------------------
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 0.1877519951 5.1089916739
2 0.2659185931 7.2360130048
3 0.3127834499 8.5112706297
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850049708301280
@@ 2 2 -7.771883110290174
@@ 2 3 -7.725018253470024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | 0.762978 |
| 2 1 | 2 2 | 26 | | 0.556202 |
| 2 1 | 3 2 | 27 | | 0.196342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069934 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064491 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063184 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063214 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046150 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051148 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5818 %
Double Excitation Contribution : 4.4182 %
||T1||/||T2|| : 4.6512
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 | | -0.598568 |
| 2 1 | 2 2 | 26 | | 0.724379 |
| 2 1 | 4 2 | 28 | | -0.253288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057495 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.044042 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.048935 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.050057 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061050 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042647 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059603 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062311 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054289 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058414 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.042403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9609 %
Double Excitation Contribution : 4.0391 %
||T1||/||T2|| : 4.8742
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 | | 0.948722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062997 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.045116 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.064130 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.067128 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088721 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.058820 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.048593 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
*******************************************************************************
--------------------------
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 0.1693107057 4.6071786630
2 0.2591942098 7.0530332278
3 0.3006366281 8.1807387960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868490997693126
@@ 2 2 -7.778607493571056
@@ 2 3 -7.737165075224651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.0055 % / 0.5587 %
||T1||/||T2|| : 13.2751
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 | | 0.673472 |
| 2 1 | 2 2 | 26 | | 0.604749 |
| 2 1 | 3 2 | 27 | | 0.322108 |
| 2 1 | 4 2 | 28 | | -0.223436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021713 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.021700 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020574 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024716 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018059 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9610 %
Double Excitation Contribution (+/-): 0.0042 % / 1.0348 %
||T1||/||T2|| : 9.7594
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 | | 0.724145 |
| 2 1 | 2 2 | 26 | | -0.578339 |
| 2 1 | 3 2 | 27 | | -0.220539 |
| 2 1 | 4 2 | 28 | | 0.255810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033676 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033996 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030940 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036968 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026613 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.022632 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1713 %
Double Excitation Contribution (+/-): 0.0041 % / 0.8246 %
||T1||/||T2|| : 10.9393
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 | | -0.407936 |
| 2 1 | 3 2 | 27 | | 0.879910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018670 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021286 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032216 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.030381 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026777 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028972 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018207
*******************************************************************************
--------------------------
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 0.1877519951 5.1089916739
2 0.2659185931 7.2360130048
3 0.3127834499 8.5112706297
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850049708301271
@@ 3 2 -7.771883110290165
@@ 3 3 -7.725018253470014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | 0.762978 |
| 3 1 | 2 2 | 26 | | 0.556202 |
| 3 1 | 3 2 | 27 | | 0.196342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069934 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064491 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063184 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063214 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046150 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051148 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5818 %
Double Excitation Contribution : 4.4182 %
||T1||/||T2|| : 4.6512
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 | | -0.598568 |
| 3 1 | 2 2 | 26 | | 0.724379 |
| 3 1 | 4 2 | 28 | | -0.253288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.057495 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.044042 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.048935 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.050057 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061050 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042647 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059603 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062311 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054289 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058414 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.042403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9609 %
Double Excitation Contribution : 4.0391 %
||T1||/||T2|| : 4.8742
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 | | 0.948722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062997 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.045116 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.064130 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.067128 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088721 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.058820 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.048593 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
*******************************************************************************
--------------------------
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 0.1693107057 4.6071786630
2 0.2591942098 7.0530332278
3 0.3006366281 8.1807387960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868490997693127
@@ 3 2 -7.778607493571053
@@ 3 3 -7.737165075224645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.0055 % / 0.5587 %
||T1||/||T2|| : 13.2751
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 | | 0.673472 |
| 3 1 | 2 2 | 26 | | 0.604749 |
| 3 1 | 3 2 | 27 | | 0.322108 |
| 3 1 | 4 2 | 28 | | -0.223436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021713 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.021700 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020574 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024716 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018059 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9610 %
Double Excitation Contribution (+/-): 0.0042 % / 1.0348 %
||T1||/||T2|| : 9.7594
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 | | 0.724145 |
| 3 1 | 2 2 | 26 | | -0.578339 |
| 3 1 | 3 2 | 27 | | -0.220539 |
| 3 1 | 4 2 | 28 | | 0.255810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033676 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033996 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030940 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036968 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.026613 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.022632 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1713 %
Double Excitation Contribution (+/-): 0.0041 % / 0.8246 %
||T1||/||T2|| : 10.9393
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 | | -0.407936 |
| 3 1 | 3 2 | 27 | | 0.879910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018670 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021286 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.032216 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.030381 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026777 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028972 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018207
*******************************************************************************
--------------------------
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 0.3104497023 8.4477661283
2 0.5713317570 15.5467279510
3 0.5931869683 16.1414385033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.727352001025116
@@ 4 2 -7.466469946372505
@@ 4 3 -7.444614735047701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5996 %
Double Excitation Contribution : 4.4004 %
||T1||/||T2|| : 4.6611
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 | | 0.967607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.081152 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.076610 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078438 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078432 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.058662 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043186 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.044930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0546 %
Double Excitation Contribution : 4.9454 %
||T1||/||T2|| : 4.3842
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 | | 0.798780 |
| 4 1 | 3 2 | 14 | | 0.536072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046163 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.062913 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.061702 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058019 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057867 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6065 %
Double Excitation Contribution : 4.3935 %
||T1||/||T2|| : 4.6649
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 | | 0.551111 |
| 4 1 | 3 2 | 14 | | -0.803754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.045350 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.049676 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.047041 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.042751 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.048782 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.048473 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.051704 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059830 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.042607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041921
*******************************************************************************
--------------------------
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 0.3113265461 8.4716262598
2 0.5713774965 15.5479725875
3 0.5918822953 16.1059365432
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.726475157300947
@@ 4 2 -7.466424206820542
@@ 4 3 -7.445919408115843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1163 %
Double Excitation Contribution (+/-): 0.0037 % / 0.8800 %
||T1||/||T2|| : 10.5905
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 | | 0.984237 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.036189 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.019381 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.035338 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033590 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038858 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.028177 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022180 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.022037 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.021550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2051 %
Double Excitation Contribution (+/-): 0.0044 % / 0.7906 %
||T1||/||T2|| : 11.1712
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 | | 0.740180 |
| 4 1 | 3 2 | 14 | | 0.645488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026325 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.025275 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024890 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025477 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018494 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.0044 % / 0.8047 %
||T1||/||T2|| : 11.0720
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 | | -0.654138 |
| 4 1 | 3 2 | 14 | | 0.746893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.025480 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.024573 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023621 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024834 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.023015 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.022589 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020709 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023463 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.018552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
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 : -8.0378017033677640
Iter. 1: Coupled cluster CCSD energy : -8.0462379096050274
Iter. 2: Coupled cluster CCSD energy : -8.0494373381686621
Iter. 3: Coupled cluster CCSD energy : -8.0494348797088122
Iter. 4: Coupled cluster CCSD energy : -8.0494021298842515
Iter. 5: Coupled cluster CCSD energy : -8.0494286479170274
Iter. 6: Coupled cluster CCSD energy : -8.0494369507019545
Iter. 7: Coupled cluster CCSD energy : -8.0494355231011383
Iter. 8: Coupled cluster CCSD energy : -8.0494358878533490
Iter. 9: Coupled cluster CCSD energy : -8.0494359037021184
Iter. 10: Coupled cluster CCSD energy : -8.0494358907474091
Iter. 11: Coupled cluster CCSD energy : -8.0494358920991917
CCSD energy converged to within 0.10D-07 is -8.049435892099
Final 2-norm of the CC vector function: 1.15728992D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0378017034
Total CCSD energy: -8.0494358921
+--------------------------------------------+
! 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 0.1429828928 3.8907624311
2 0.2301877293 6.2637267431
3 0.2481042619 6.7512603944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.906452999313148
@@ 1 2 -7.819248162772364
@@ 1 3 -7.801331630208718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4608 %
Double Excitation Contribution : 8.5392 %
||T1||/||T2|| : 3.2727
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 | | 0.813817 |
| 1 1 | 3 2 | 47 | | 0.435155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.082378 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.128800 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084488 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100751 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064067 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072498 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062114 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6402 %
Double Excitation Contribution : 8.3598 %
||T1||/||T2|| : 3.3109
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 | | 0.900531 |
| 1 1 | 6 2 | 50 | | -0.205922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099147 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.095264 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091588 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123348 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087528 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063569 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076469 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6694 %
Double Excitation Contribution : 7.3306 %
||T1||/||T2|| : 3.5555
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 | | -0.472445 |
| 1 1 | 3 2 | 47 | | 0.793572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.082650 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081083 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.111140 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067509 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067579 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063608 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054150
--------------------------
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 0.1301428169 3.5413661941
2 0.2169370698 5.9031579560
3 0.2434861445 6.6255950281
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.919293075152495
@@ 1 2 -7.832498822288388
@@ 1 3 -7.805949747589458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7631 %
Double Excitation Contribution (+/-): 0.0100 % / 1.2269 %
||T1||/||T2|| : 8.9358
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 | | 0.804039 |
| 1 1 | 3 2 | 47 | | 0.494934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034079 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039783 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031877 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029509 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027956 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4002 %
Double Excitation Contribution (+/-): 0.0032 % / 1.5966 %
||T1||/||T2|| : 7.8426
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 | | 0.866242 |
| 1 1 | 4 2 | 48 | | 0.235881 |
| 1 1 | 7 2 | 51 | | -0.283497 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044367 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040039 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035626 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048521 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038320 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029929 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035692 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9726 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0221 %
||T1||/||T2|| : 6.9516
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 | | -0.564210 |
| 1 1 | 2 2 | 46 | | 0.200151 |
| 1 1 | 3 2 | 47 | | 0.709218 |
| 1 1 | 6 2 | 50 | | -0.265065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066051 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033904 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045283 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029541 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035453 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028477
*******************************************************************************
--------------------------
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 0.1794844706 4.8840208902
2 0.2598835341 7.0717906957
3 0.3047928217 8.2938345757
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869951421464568
@@ 2 2 -7.789552358019410
@@ 2 3 -7.744643070401310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0842 %
Double Excitation Contribution : 8.9158 %
||T1||/||T2|| : 3.1963
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 | | 0.732874 |
| 2 1 | 2 2 | 26 | | 0.553249 |
| 2 1 | 3 2 | 27 | | 0.203109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078752 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.080598 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076727 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091780 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064500 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061067 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060481 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063950 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064013 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062220 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8222 %
Double Excitation Contribution : 8.1778 %
||T1||/||T2|| : 3.3509
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 | | -0.604929 |
| 2 1 | 2 2 | 26 | | 0.692714 |
| 2 1 | 4 2 | 28 | | -0.252062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060094 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061684 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058528 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081554 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060570 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071721 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.076439 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070438 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082701 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057923 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.191648
Printed all double excitations greater than 0.057194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6329 %
Double Excitation Contribution : 8.3671 %
||T1||/||T2|| : 3.3093
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 | | 0.922417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087486 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.094294 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092494 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127512 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087599 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065755 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.082809 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057852
*******************************************************************************
--------------------------
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 0.1636147813 4.4521846769
2 0.2541395343 6.9154885119
3 0.2939442670 7.9986303860
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.885821110778646
@@ 2 2 -7.795296357757459
@@ 2 3 -7.755491625086267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4163 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5762 %
||T1||/||T2|| : 7.8830
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 | | 0.673427 |
| 2 1 | 2 2 | 26 | | 0.604337 |
| 2 1 | 3 2 | 27 | | 0.312312 |
| 2 1 | 4 2 | 28 | | -0.221000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031218 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032623 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030594 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038840 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027754 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025450 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025736 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.026877 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025294 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0020 %
Double Excitation Contribution (+/-): 0.0051 % / 1.9929 %
||T1||/||T2|| : 7.0036
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 | | 0.715621 |
| 2 1 | 2 2 | 26 | | -0.584860 |
| 2 1 | 3 2 | 27 | | -0.204005 |
| 2 1 | 4 2 | 28 | | 0.262193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036823 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039501 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036433 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048740 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035858 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032543 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029396 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028457 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0757 %
Double Excitation Contribution (+/-): 0.0046 % / 1.9196 %
||T1||/||T2|| : 7.1392
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 | | -0.379139 |
| 2 1 | 3 2 | 27 | | 0.886044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028066 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044790 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045108 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039134 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048722 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.037962 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031449 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033011 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027744
*******************************************************************************
--------------------------
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 0.1794844706 4.8840208902
2 0.2598835341 7.0717906957
3 0.3047928217 8.2938345757
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869951421464571
@@ 3 2 -7.789552358019411
@@ 3 3 -7.744643070401281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0842 %
Double Excitation Contribution : 8.9158 %
||T1||/||T2|| : 3.1963
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 | | 0.732874 |
| 3 1 | 2 2 | 26 | | 0.553249 |
| 3 1 | 3 2 | 27 | | 0.203109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078752 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.080598 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076727 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091780 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064500 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061067 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060481 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063950 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064013 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062220 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8222 %
Double Excitation Contribution : 8.1778 %
||T1||/||T2|| : 3.3509
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 | | -0.604929 |
| 3 1 | 2 2 | 26 | | 0.692714 |
| 3 1 | 4 2 | 28 | | -0.252062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060094 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061684 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058528 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081554 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060570 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071721 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.076439 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070438 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082701 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057923 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.191648
Printed all double excitations greater than 0.057194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6329 %
Double Excitation Contribution : 8.3671 %
||T1||/||T2|| : 3.3093
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 | | 0.922417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087486 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.094294 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.092494 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127512 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087599 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065755 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.082809 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057852
*******************************************************************************
--------------------------
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 0.1636147813 4.4521846769
2 0.2541395343 6.9154885119
3 0.2939442670 7.9986303860
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.885821110778644
@@ 3 2 -7.795296357757460
@@ 3 3 -7.755491625086245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4163 %
Double Excitation Contribution (+/-): 0.0076 % / 1.5762 %
||T1||/||T2|| : 7.8830
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 | | 0.673427 |
| 3 1 | 2 2 | 26 | | 0.604337 |
| 3 1 | 3 2 | 27 | | 0.312312 |
| 3 1 | 4 2 | 28 | | -0.221000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031218 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032623 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030594 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038840 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027754 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025450 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025736 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.026877 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025294 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0020 %
Double Excitation Contribution (+/-): 0.0051 % / 1.9929 %
||T1||/||T2|| : 7.0036
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 | | 0.715621 |
| 3 1 | 2 2 | 26 | | -0.584860 |
| 3 1 | 3 2 | 27 | | -0.204005 |
| 3 1 | 4 2 | 28 | | 0.262193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036823 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039501 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036433 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048740 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035858 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032543 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029396 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028457 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0757 %
Double Excitation Contribution (+/-): 0.0046 % / 1.9196 %
||T1||/||T2|| : 7.1392
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 | | -0.379139 |
| 3 1 | 3 2 | 27 | | 0.886044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028066 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044790 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045108 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039134 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048722 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.037962 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031449 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033011 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027744
*******************************************************************************
--------------------------
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 0.3035859434 8.2609937464
2 0.5527679552 15.0415812069
3 0.5793455157 15.7647934177
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.745849948706626
@@ 4 2 -7.496667936937089
@@ 4 3 -7.470090376412136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6175 %
Double Excitation Contribution : 8.3825 %
||T1||/||T2|| : 3.3060
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 | | 0.946639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.096456 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.099907 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095143 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117802 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084071 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074759 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078018 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191434
Printed all double excitations greater than 0.057905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1620 %
Double Excitation Contribution : 31.8380 %
||T1||/||T2|| : 1.4632
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 | | 0.510862 |
| 4 1 | 3 2 | 14 | | 0.628242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.140598 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.113994 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.140597 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.175018 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.151363 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.113994 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.151363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8931
Printed all single excitations greater than 0.165121
Printed all double excitations greater than 0.112850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6738 %
Double Excitation Contribution : 18.3262 %
||T1||/||T2|| : 2.1111
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 | | 0.802581 |
| 4 1 | 3 2 | 14 | | -0.410721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.087590 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.095765 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.091324 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.095765 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.086975 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.095510 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.091324 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.095510 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.094655 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.090133 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.092122 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.087793 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.099137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.180747
Printed all double excitations greater than 0.085618
*******************************************************************************
--------------------------
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 0.3033862692 8.2555603345
2 0.5631399044 15.3238163023
3 0.5833770108 15.8744959811
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.746049622925875
@@ 4 2 -7.486295987710140
@@ 4 3 -7.466058881264051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.0042 % / 2.0781 %
||T1||/||T2|| : 6.8573
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 | | 0.977924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049019 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.050972 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.047911 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060390 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043036 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038634 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.039928 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9764 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0182 %
||T1||/||T2|| : 6.9582
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 | | 0.751816 |
| 4 1 | 3 2 | 14 | | 0.621516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037644 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038703 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037019 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043183 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029855 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031203 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029719 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030218 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9251 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0698 %
||T1||/||T2|| : 6.8698
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 | | -0.628684 |
| 4 1 | 3 2 | 14 | | 0.759926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032062 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033160 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031923 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037925 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036253 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037493 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034322 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044007 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028809
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 : -8.0494358920991917
Iter. 1: Coupled cluster CC3 energy : -8.0495530870915122
Iter. 2: Coupled cluster CC3 energy : -8.0495727059915705
Iter. 3: Coupled cluster CC3 energy : -8.0495800191728115
Iter. 4: Coupled cluster CC3 energy : -8.0495815859067843
Iter. 5: Coupled cluster CC3 energy : -8.0495815907581516
CC3 energy converged to within 0.10D-07 is -8.049581590758
Final 2-norm of the CC vector function: 1.00579259D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0494358921
Total CC3 energy: -8.0495815908
+--------------------------------------------+
! 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= 0.248104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426889326 3.8827633676
2 0.2301298148 6.2621508080
3 0.2480137979 6.7487987437
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.906892658154810
@@ 1 2 -7.819451775983424
@@ 1 3 -7.801567792871306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2616 %
Double Excitation Contribution : 8.7384 %
||T1||/||T2|| : 3.2317
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 | | 0.812406 |
| 1 1 | 3 2 | 47 | | 0.435328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5389 %
Double Excitation Contribution : 8.4611 %
||T1||/||T2|| : 3.2892
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 | | 0.899923 |
| 1 1 | 6 2 | 50 | | -0.205994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191352
Printed all double excitations greater than 0.058176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5593 %
Double Excitation Contribution : 7.4407 %
||T1||/||T2|| : 3.5270
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 | | -0.473443 |
| 1 1 | 3 2 | 47 | | 0.792222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.083660 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081695 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112137 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067588 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.068340 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.064005 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054555
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= 0.248014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142689 3.882764
2 0.230130 6.262151
3 0.248014 6.748799
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 -7.801567791037140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2616 %
Double Excitation Contribution : 8.7384 %
||T1||/||T2|| : 3.2317
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 | | 0.812406 |
| 1 1 | 3 2 | 47 | | 0.435328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5389 %
Double Excitation Contribution : 8.4611 %
||T1||/||T2|| : 3.2892
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 | | 0.899923 |
| 1 1 | 6 2 | 50 | | -0.205994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191352
Printed all double excitations greater than 0.058176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5593 %
Double Excitation Contribution : 7.4407 %
||T1||/||T2|| : 3.5270
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 | | -0.473443 |
| 1 1 | 3 2 | 47 | | 0.792222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.083660 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.081695 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112137 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.067588 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.068340 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.064005 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054555
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= 0.230130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142690 3.882792
2 0.230130 6.262162
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.819451368263803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2616 %
Double Excitation Contribution : 8.7384 %
||T1||/||T2|| : 3.2317
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 | | 0.812406 |
| 1 1 | 3 2 | 47 | | 0.435328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5389 %
Double Excitation Contribution : 8.4611 %
||T1||/||T2|| : 3.2892
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 | | 0.899923 |
| 1 1 | 6 2 | 50 | | -0.205994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100204 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.096256 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.092121 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124084 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.087747 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.064088 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.076802 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191352
Printed all double excitations greater than 0.058176
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142695 3.882930
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 -7.906886522358878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2616 %
Double Excitation Contribution : 8.7384 %
||T1||/||T2|| : 3.2317
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 | | 0.812406 |
| 1 1 | 3 2 | 47 | | 0.435328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.083541 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130794 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.085226 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101827 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073433 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.062578 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.059466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059122
--------------------------
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= 0.243486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301257553 3.5409019241
2 0.2169334175 5.9030585704
3 0.2434432046 6.6244265738
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.919455835421632
@@ 1 2 -7.832648173302075
@@ 1 3 -7.806138386153544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2505 %
||T1||/||T2|| : 8.8491
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 | | 0.803914 |
| 1 1 | 3 2 | 47 | | 0.494929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3750 %
Double Excitation Contribution (+/-): 0.0034 % / 1.6215 %
||T1||/||T2|| : 7.7807
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 | | 0.866297 |
| 1 1 | 4 2 | 48 | | 0.235956 |
| 1 1 | 7 2 | 51 | | -0.283346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9407 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0537 %
||T1||/||T2|| : 6.8964
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 | | -0.564349 |
| 1 1 | 2 2 | 46 | | 0.199119 |
| 1 1 | 3 2 | 47 | | 0.709230 |
| 1 1 | 6 2 | 50 | | -0.264893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066875 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034067 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045665 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029827 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035701 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028701
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= 0.243443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130126 3.540902
2 0.216933 5.903059
3 0.243443 6.624427
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 -7.806138387213897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2505 %
||T1||/||T2|| : 8.8491
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 | | 0.803914 |
| 1 1 | 3 2 | 47 | | 0.494929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3750 %
Double Excitation Contribution (+/-): 0.0034 % / 1.6215 %
||T1||/||T2|| : 7.7807
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 | | 0.866297 |
| 1 1 | 4 2 | 48 | | 0.235956 |
| 1 1 | 7 2 | 51 | | -0.283346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9407 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0537 %
||T1||/||T2|| : 6.8964
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 | | -0.564349 |
| 1 1 | 2 2 | 46 | | 0.199119 |
| 1 1 | 3 2 | 47 | | 0.709230 |
| 1 1 | 6 2 | 50 | | -0.264893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.066875 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034067 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045665 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029827 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035701 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.030436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028701
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= 0.216933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130125 3.540883
2 0.216933 5.903045
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.832648655911700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2505 %
||T1||/||T2|| : 8.8491
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 | | 0.803914 |
| 1 1 | 3 2 | 47 | | 0.494929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3750 %
Double Excitation Contribution (+/-): 0.0034 % / 1.6215 %
||T1||/||T2|| : 7.7807
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 | | 0.866297 |
| 1 1 | 4 2 | 48 | | 0.235956 |
| 1 1 | 7 2 | 51 | | -0.283346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040623 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035863 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048934 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.038410 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030236 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.035897 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025495
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130123 3.540824
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.919458693400554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.0104 % / 1.2505 %
||T1||/||T2|| : 8.8491
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 | | 0.803914 |
| 1 1 | 3 2 | 47 | | 0.494929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034484 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040093 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032121 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029799 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.028086 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.029822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
*******************************************************************************
--------------------------
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= 0.304793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793237063 4.8796462692
2 0.2597913672 7.0692827067
3 0.3047402653 8.2924044441
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870257884491759
@@ 2 2 -7.789790223580849
@@ 2 3 -7.744841325429274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731645 |
| 2 1 | 2 2 | 26 | | 0.553393 |
| 2 1 | 3 2 | 27 | | 0.203056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605464 |
| 2 1 | 2 2 | 26 | | 0.691343 |
| 2 1 | 4 2 | 28 | | -0.252165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5272 %
Double Excitation Contribution : 8.4728 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.921889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
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= 0.304740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179324 4.879646
2 0.259791 7.069283
3 0.304740 8.292404
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 -7.744841324146797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731645 |
| 2 1 | 2 2 | 26 | | 0.553393 |
| 2 1 | 3 2 | 27 | | 0.203056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605464 |
| 2 1 | 2 2 | 26 | | 0.691343 |
| 2 1 | 4 2 | 28 | | -0.252165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5272 %
Double Excitation Contribution : 8.4728 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.921889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
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= 0.259791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179326 4.879702
2 0.259793 7.069322
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.789788769810049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731651 |
| 2 1 | 2 2 | 26 | | 0.553386 |
| 2 1 | 3 2 | 27 | | 0.203055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605457 |
| 2 1 | 2 2 | 26 | | 0.691348 |
| 2 1 | 4 2 | 28 | | -0.252167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060770 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062382 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058878 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082144 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070914 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083247 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179329 4.879800
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 -7.870252224854758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731651 |
| 2 1 | 2 2 | 26 | | 0.553386 |
| 2 1 | 3 2 | 27 | | 0.203055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
*******************************************************************************
--------------------------
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= 0.293944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635643088 4.4508112502
2 0.2540959890 6.9143035840
3 0.2939084067 7.9976545777
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886017281942339
@@ 2 2 -7.795485601717353
@@ 2 3 -7.755673184042500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673149 |
| 2 1 | 2 2 | 26 | | 0.604437 |
| 2 1 | 3 2 | 27 | | 0.312104 |
| 2 1 | 4 2 | 28 | | -0.221242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715705 |
| 2 1 | 2 2 | 26 | | -0.584689 |
| 2 1 | 3 2 | 27 | | -0.203403 |
| 2 1 | 4 2 | 28 | | 0.262286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9502 %
||T1||/||T2|| : 7.0815
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 | | -0.378256 |
| 2 1 | 3 2 | 27 | | 0.886239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
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= 0.293908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163564 4.450811
2 0.254096 6.914304
3 0.293908 7.997655
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 -7.755673184848250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673149 |
| 2 1 | 2 2 | 26 | | 0.604437 |
| 2 1 | 3 2 | 27 | | 0.312104 |
| 2 1 | 4 2 | 28 | | -0.221242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715705 |
| 2 1 | 2 2 | 26 | | -0.584689 |
| 2 1 | 3 2 | 27 | | -0.203403 |
| 2 1 | 4 2 | 28 | | 0.262286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9502 %
||T1||/||T2|| : 7.0815
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 | | -0.378256 |
| 2 1 | 3 2 | 27 | | 0.886239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
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= 0.254096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163564 4.450795
2 0.254095 6.914282
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 -7.795486402596874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673150 |
| 2 1 | 2 2 | 26 | | 0.604436 |
| 2 1 | 3 2 | 27 | | 0.312104 |
| 2 1 | 4 2 | 28 | | -0.221241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715703 |
| 2 1 | 2 2 | 26 | | -0.584691 |
| 2 1 | 3 2 | 27 | | -0.203404 |
| 2 1 | 4 2 | 28 | | 0.262287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049075 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163562 4.450759
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 -7.886019186140056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673150 |
| 2 1 | 2 2 | 26 | | 0.604436 |
| 2 1 | 3 2 | 27 | | 0.312104 |
| 2 1 | 4 2 | 28 | | -0.221241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
*******************************************************************************
--------------------------
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= 0.304793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793237063 4.8796462692
2 0.2597913672 7.0692827067
3 0.3047402653 8.2924044441
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870257884491759
@@ 3 2 -7.789790223580849
@@ 3 3 -7.744841325429263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731645 |
| 3 1 | 2 2 | 26 | | 0.553393 |
| 3 1 | 3 2 | 27 | | 0.203056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605464 |
| 3 1 | 2 2 | 26 | | 0.691343 |
| 3 1 | 4 2 | 28 | | -0.252165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5272 %
Double Excitation Contribution : 8.4728 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.921889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
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= 0.304740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179324 4.879646
2 0.259791 7.069283
3 0.304740 8.292404
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 -7.744841324146787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731645 |
| 3 1 | 2 2 | 26 | | 0.553393 |
| 3 1 | 3 2 | 27 | | 0.203056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081511 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077162 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092366 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064564 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064951 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064971 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062807 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605464 |
| 3 1 | 2 2 | 26 | | 0.691343 |
| 3 1 | 4 2 | 28 | | -0.252165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060771 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062383 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058879 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082145 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070913 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083246 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5272 %
Double Excitation Contribution : 8.4728 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.921889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088508 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.095331 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093017 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128323 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.087797 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066300 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.083177 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.075271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
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= 0.259791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179326 4.879702
2 0.259793 7.069322
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.789788769810050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731651 |
| 3 1 | 2 2 | 26 | | 0.553386 |
| 3 1 | 3 2 | 27 | | 0.203055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6974 %
Double Excitation Contribution : 8.3026 %
||T1||/||T2|| : 3.3233
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 | | -0.605457 |
| 3 1 | 2 2 | 26 | | 0.691348 |
| 3 1 | 4 2 | 28 | | -0.252167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.060770 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.062382 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.058878 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082144 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060798 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.072685 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.077378 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070914 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083247 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.057955 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.061679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179329 4.879800
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 -7.870252224854758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9362 %
Double Excitation Contribution : 9.0638 %
||T1||/||T2|| : 3.1675
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 | | 0.731651 |
| 3 1 | 2 2 | 26 | | 0.553386 |
| 3 1 | 3 2 | 27 | | 0.203055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.081512 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077163 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092367 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064565 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.061590 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | 0.060711 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064950 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064970 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.062806 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060212
*******************************************************************************
--------------------------
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= 0.293944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635643088 4.4508112502
2 0.2540959890 6.9143035840
3 0.2939084067 7.9976545777
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886017281942339
@@ 3 2 -7.795485601717353
@@ 3 3 -7.755673184042490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673149 |
| 3 1 | 2 2 | 26 | | 0.604437 |
| 3 1 | 3 2 | 27 | | 0.312104 |
| 3 1 | 4 2 | 28 | | -0.221242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715705 |
| 3 1 | 2 2 | 26 | | -0.584689 |
| 3 1 | 3 2 | 27 | | -0.203403 |
| 3 1 | 4 2 | 28 | | 0.262286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9502 %
||T1||/||T2|| : 7.0815
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 | | -0.378256 |
| 3 1 | 3 2 | 27 | | 0.886239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
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= 0.293908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163564 4.450811
2 0.254096 6.914304
3 0.293908 7.997655
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 -7.755673184848242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673149 |
| 3 1 | 2 2 | 26 | | 0.604437 |
| 3 1 | 3 2 | 27 | | 0.312104 |
| 3 1 | 4 2 | 28 | | -0.221242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715705 |
| 3 1 | 2 2 | 26 | | -0.584689 |
| 3 1 | 3 2 | 27 | | -0.203403 |
| 3 1 | 4 2 | 28 | | 0.262286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049076 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9502 %
||T1||/||T2|| : 7.0815
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 | | -0.378256 |
| 3 1 | 3 2 | 27 | | 0.886239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028321 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045349 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.045646 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039369 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049087 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.038054 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031742 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.033183 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
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= 0.254096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163564 4.450795
2 0.254095 6.914282
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 -7.795486402596874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673150 |
| 3 1 | 2 2 | 26 | | 0.604436 |
| 3 1 | 3 2 | 27 | | 0.312104 |
| 3 1 | 4 2 | 28 | | -0.221241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9715 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0232 %
||T1||/||T2|| : 6.9496
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 | | 0.715703 |
| 3 1 | 2 2 | 26 | | -0.584691 |
| 3 1 | 3 2 | 27 | | -0.203404 |
| 3 1 | 4 2 | 28 | | 0.262287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037258 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039947 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036638 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049075 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.035946 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.032706 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029417 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028859 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163562 4.450759
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 -7.886019186140057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.0079 % / 1.6047 %
||T1||/||T2|| : 7.8111
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 | | 0.673150 |
| 3 1 | 2 2 | 26 | | 0.604436 |
| 3 1 | 3 2 | 27 | | 0.312104 |
| 3 1 | 4 2 | 28 | | -0.221241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.031642 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.033042 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030832 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039141 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027841 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.025579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026167 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027295 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.025565 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
*******************************************************************************
--------------------------
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= 0.579346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3035271153 8.2593929527
2 0.5511745554 14.9982225938
3 0.5786818545 15.7467342769
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.746054475452109
@@ 4 2 -7.498407035357340
@@ 4 3 -7.470899736302508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4994 %
Double Excitation Contribution : 8.5006 %
||T1||/||T2|| : 3.2808
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 | | 0.946004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101045 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7308 %
Double Excitation Contribution : 36.2692 %
||T1||/||T2|| : 1.3256
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 | | 0.483571 |
| 4 1 | 3 2 | 14 | | 0.615207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121833 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156088 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156088 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191205 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163118 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8926
Printed all single excitations greater than 0.159663
Printed all double excitations greater than 0.120448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8178 %
Double Excitation Contribution : 20.1822 %
||T1||/||T2|| : 1.9887
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 | | 0.816902 |
| 4 1 | 3 2 | 14 | | -0.356044 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.098738 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.107407 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098614 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.107407 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.096229 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.101083 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098614 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.101083 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.095239 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.093870 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.095701 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.090720 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.178682
Printed all double excitations greater than 0.089849
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= 0.578682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303527 8.259393
2 0.551175 14.998229
3 0.578682 15.746737
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 -7.470899625945219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4994 %
Double Excitation Contribution : 8.5006 %
||T1||/||T2|| : 3.2808
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 | | 0.946004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101045 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7310 %
Double Excitation Contribution : 36.2690 %
||T1||/||T2|| : 1.3256
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 | | 0.483575 |
| 4 1 | 3 2 | 14 | | 0.615205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121832 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156087 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156087 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191204 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163117 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8926
Printed all single excitations greater than 0.159663
Printed all double excitations greater than 0.120447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8176 %
Double Excitation Contribution : 20.1824 %
||T1||/||T2|| : 1.9887
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 | | 0.816900 |
| 4 1 | 3 2 | 14 | | -0.356047 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.098739 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.107407 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098615 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.107408 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.096230 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.101084 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098615 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.101084 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.095239 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.093870 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.095701 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.090720 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.178681
Printed all double excitations greater than 0.089850
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= 0.551175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303528 8.259415
2 0.551185 14.998507
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.498396589909900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4994 %
Double Excitation Contribution : 8.5006 %
||T1||/||T2|| : 3.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097606 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.101046 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095694 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118614 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084236 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075418 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078362 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7310 %
Double Excitation Contribution : 36.2690 %
||T1||/||T2|| : 1.3256
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 | | 0.483576 |
| 4 1 | 3 2 | 14 | | 0.615205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.121832 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.156087 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.124700 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.156087 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191204 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.163117 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.124700 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.163117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8926
Printed all single excitations greater than 0.159663
Printed all double excitations greater than 0.120447
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303535 8.259609
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.746046538282699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5051 %
Double Excitation Contribution : 8.4949 %
||T1||/||T2|| : 3.2820
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 | | 0.946035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.097541 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.100985 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095661 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118575 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.084227 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075391 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.078352 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.073899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191317
Printed all double excitations greater than 0.058292
*******************************************************************************
--------------------------
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= 0.583377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033577010 8.2547829547
2 0.5630894200 15.3224425512
3 0.5833187539 15.8729107299
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.746223889768542
@@ 4 2 -7.486492170793071
@@ 4 3 -7.466262836835119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8854 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1101 %
||T1||/||T2|| : 6.8037
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 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9404 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0538 %
||T1||/||T2|| : 6.8960
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 | | 0.752848 |
| 4 1 | 3 2 | 14 | | 0.619987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8865 %
Double Excitation Contribution (+/-): 0.0054 % / 2.1080 %
||T1||/||T2|| : 6.8056
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 | | -0.626881 |
| 4 1 | 3 2 | 14 | | 0.761157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032429 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033508 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032106 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038135 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036721 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037961 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034580 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044402 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029076
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= 0.583319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303358 8.254783
2 0.563089 15.322443
3 0.583319 15.872911
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 -7.466262838172906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8854 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1101 %
||T1||/||T2|| : 6.8037
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 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9404 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0538 %
||T1||/||T2|| : 6.8960
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 | | 0.752848 |
| 4 1 | 3 2 | 14 | | 0.619987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8865 %
Double Excitation Contribution (+/-): 0.0054 % / 2.1080 %
||T1||/||T2|| : 6.8056
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 | | -0.626881 |
| 4 1 | 3 2 | 14 | | 0.761157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.032429 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033508 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032106 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038135 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036721 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037961 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034580 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044402 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.031740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029076
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= 0.563089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303357 8.254768
2 0.563089 15.322430
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 -7.486492618193541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8854 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1101 %
||T1||/||T2|| : 6.8037
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 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9404 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0538 %
||T1||/||T2|| : 6.8960
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 | | 0.752848 |
| 4 1 | 3 2 | 14 | | 0.619987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038231 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.039278 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037373 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043610 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029999 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031573 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030073 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.030552 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303351 8.254587
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 -7.746231080855035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8854 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1101 %
||T1||/||T2|| : 6.8037
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 | | 0.977763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049689 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.051625 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048256 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060852 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.043156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039004 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.040133 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.038103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9788000933
Total MP2 energy: -8.0376974217
Total CC2 energy: -8.0378017034
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1515504 | 4.12390 | 33261.478 | 96.07 |
| ^1A1 | 2 | 0.2368942 | 6.44622 | 51992.273 | 95.76 |
| ^1A1 | 3 | 0.2536339 | 6.90173 | 55666.199 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1338387 | 3.64194 | 29374.192 | 99.48 |
| ^3A1 | 2 | 0.2211505 | 6.01781 | 48536.931 | 99.28 |
| ^3A1 | 3 | 0.2481844 | 6.75344 | 54470.188 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1877520 | 5.10899 | 41206.800 | 95.50 |
| ^1B1 | 2 | 0.2659186 | 7.23601 | 58362.385 | 95.58 |
| ^1B1 | 3 | 0.3127834 | 8.51127 | 68648.032 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1693107 | 4.60718 | 37159.404 | 99.44 |
| ^3B1 | 2 | 0.2591942 | 7.05303 | 56886.553 | 98.96 |
| ^3B1 | 3 | 0.3006366 | 8.18074 | 65982.113 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1877520 | 5.10899 | 41206.800 | 95.50 |
| ^1B2 | 2 | 0.2659186 | 7.23601 | 58362.385 | 95.58 |
| ^1B2 | 3 | 0.3127834 | 8.51127 | 68648.032 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1693107 | 4.60718 | 37159.404 | 99.44 |
| ^3B2 | 2 | 0.2591942 | 7.05303 | 56886.553 | 98.96 |
| ^3B2 | 3 | 0.3006366 | 8.18074 | 65982.113 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3104497 | 8.44777 | 68135.833 | 95.60 |
| ^1A2 | 2 | 0.5713318 | 15.54673 | 125392.826 | 95.05 |
| ^1A2 | 3 | 0.5931870 | 16.14144 | 130189.490 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3113265 | 8.47163 | 68328.278 | 99.12 |
| ^3A2 | 2 | 0.5713775 | 15.54797 | 125402.864 | 99.21 |
| ^3A2 | 3 | 0.5918823 | 16.10594 | 129903.147 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8862512588
2 ^1A1 -7.8009074769
3 ^1A1 -7.7841678379
1 ^3A1 -7.9039630365
2 ^3A1 -7.8166511738
3 ^3A1 -7.7896172645
1 ^1B1 -7.8500497083
2 ^1B1 -7.7718831103
3 ^1B1 -7.7250182535
1 ^3B1 -7.8684909977
2 ^3B1 -7.7786074936
3 ^3B1 -7.7371650752
1 ^1B2 -7.8500497083
2 ^1B2 -7.7718831103
3 ^1B2 -7.7250182535
1 ^3B2 -7.8684909977
2 ^3B2 -7.7786074936
3 ^3B2 -7.7371650752
1 ^1A2 -7.7273520010
2 ^1A2 -7.4664699464
3 ^1A2 -7.4446147350
1 ^3A2 -7.7264751573
2 ^3A2 -7.4664242068
3 ^3A2 -7.4459194081
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0378017034
Total CCSD energy: -8.0494358921
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1429829 | 3.89076 | 31381.117 | 91.46 |
| ^1A1 | 2 | 0.2301877 | 6.26373 | 50520.367 | 91.64 |
| ^1A1 | 3 | 0.2481043 | 6.75126 | 54452.591 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1301428 | 3.54137 | 28563.047 | 98.76 |
| ^3A1 | 2 | 0.2169371 | 5.90316 | 47612.183 | 98.40 |
| ^3A1 | 3 | 0.2434861 | 6.62560 | 53439.031 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1794845 | 4.88402 | 39392.288 | 91.08 |
| ^1B1 | 2 | 0.2598835 | 7.07179 | 57037.842 | 91.82 |
| ^1B1 | 3 | 0.3047928 | 8.29383 | 66894.292 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1636148 | 4.45218 | 35909.293 | 98.42 |
| ^3B1 | 2 | 0.2541395 | 6.91549 | 55777.180 | 98.00 |
| ^3B1 | 3 | 0.2939443 | 7.99863 | 64513.309 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1794845 | 4.88402 | 39392.288 | 91.08 |
| ^1B2 | 2 | 0.2598835 | 7.07179 | 57037.842 | 91.82 |
| ^1B2 | 3 | 0.3047928 | 8.29383 | 66894.292 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1636148 | 4.45218 | 35909.293 | 98.42 |
| ^3B2 | 2 | 0.2541395 | 6.91549 | 55777.180 | 98.00 |
| ^3B2 | 3 | 0.2939443 | 7.99863 | 64513.309 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3035859 | 8.26099 | 66629.412 | 91.62 |
| ^1A2 | 2 | 0.5527680 | 15.04158 | 121318.542 | 68.16 |
| ^1A2 | 3 | 0.5793455 | 15.76479 | 127151.642 | 81.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3033863 | 8.25556 | 66585.589 | 97.92 |
| ^3A2 | 2 | 0.5631399 | 15.32382 | 123594.922 | 97.98 |
| ^3A2 | 3 | 0.5833770 | 15.87450 | 128036.453 | 97.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9064529993
2 ^1A1 -7.8192481628
3 ^1A1 -7.8013316302
1 ^3A1 -7.9192930752
2 ^3A1 -7.8324988223
3 ^3A1 -7.8059497476
1 ^1B1 -7.8699514215
2 ^1B1 -7.7895523580
3 ^1B1 -7.7446430704
1 ^3B1 -7.8858211108
2 ^3B1 -7.7952963578
3 ^3B1 -7.7554916251
1 ^1B2 -7.8699514215
2 ^1B2 -7.7895523580
3 ^1B2 -7.7446430704
1 ^3B2 -7.8858211108
2 ^3B2 -7.7952963578
3 ^3B2 -7.7554916251
1 ^1A2 -7.7458499487
2 ^1A2 -7.4966679369
3 ^1A2 -7.4700903764
1 ^3A2 -7.7460496229
2 ^3A2 -7.4862959877
3 ^3A2 -7.4660588813
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0494358921
Total CC3 energy: -8.0495815908
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1426951 | 3.88293 | 31317.947 | 91.26 |
| ^1A1 | 2 | 0.2301302 | 6.26216 | 50507.745 | 91.54 |
| ^1A1 | 3 | 0.2480138 | 6.74880 | 54432.737 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1301229 | 3.54082 | 28558.675 | 98.74 |
| ^3A1 | 2 | 0.2169329 | 5.90305 | 47611.275 | 98.38 |
| ^3A1 | 3 | 0.2434432 | 6.62443 | 53429.607 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1793294 | 4.87980 | 39358.246 | 90.94 |
| ^1B1 | 2 | 0.2597928 | 7.06932 | 57017.933 | 91.70 |
| ^1B1 | 3 | 0.3047403 | 8.29240 | 66882.757 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635624 | 4.45076 | 35897.798 | 98.39 |
| ^3B1 | 2 | 0.2540952 | 6.91428 | 55767.447 | 97.97 |
| ^3B1 | 3 | 0.2939084 | 7.99765 | 64505.438 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1793294 | 4.87980 | 39358.246 | 90.94 |
| ^1B2 | 2 | 0.2597928 | 7.06932 | 57017.933 | 91.70 |
| ^1B2 | 3 | 0.3047403 | 8.29240 | 66882.757 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635624 | 4.45076 | 35897.798 | 98.39 |
| ^3B2 | 2 | 0.2540952 | 6.91428 | 55767.447 | 97.97 |
| ^3B2 | 3 | 0.2939084 | 7.99765 | 64505.438 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3035351 | 8.25961 | 66618.243 | 91.51 |
| ^1A2 | 2 | 0.5511850 | 14.99851 | 120971.124 | 63.73 |
| ^1A2 | 3 | 0.5786820 | 15.74674 | 127006.010 | 79.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3033505 | 8.25459 | 66577.741 | 97.89 |
| ^3A2 | 2 | 0.5630890 | 15.32243 | 123583.744 | 97.94 |
| ^3A2 | 3 | 0.5833188 | 15.87291 | 128023.667 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9068865224
2 ^1A1 -7.8194513683
3 ^1A1 -7.8015677910
1 ^3A1 -7.9194586934
2 ^3A1 -7.8326486559
3 ^3A1 -7.8061383872
1 ^1B1 -7.8702522249
2 ^1B1 -7.7897887698
3 ^1B1 -7.7448413241
1 ^3B1 -7.8860191861
2 ^3B1 -7.7954864026
3 ^3B1 -7.7556731848
1 ^1B2 -7.8702522249
2 ^1B2 -7.7897887698
3 ^1B2 -7.7448413241
1 ^3B2 -7.8860191861
2 ^3B2 -7.7954864026
3 ^3B2 -7.7556731848
1 ^1A2 -7.7460465383
2 ^1A2 -7.4983965899
3 ^1A2 -7.4708996259
1 ^3A2 -7.7462310809
2 ^3A2 -7.4864926182
3 ^3A2 -7.4662628382
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2852.409 727.579
Date and time (Linux) : Sat Jan 18 07:49:02 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 47 minutes 36 seconds
Total wall time used in DALTON: 12 minutes 9 seconds
Date and time (Linux) : Sat Jan 18 07:49:02 2020
Host name : nazare095.cluster
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