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BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-34.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 07:26:54 2020
Host name : nazare109
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
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
.FREEZE
1 0
*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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.42705354 Isotope 1
1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.852682 0.000000 1.000000 0.000000
IC 2.852682 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 177159.24 MHz ( 5.909396 cm-1)
@ Nuclear repulsion energy : 0.882352941176 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 1.69178584 4.30009042 14.34355770
Time used in DERHAM is 0.11 seconds
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 2.53 seconds
Total CPU time used in HERMIT: 2.83 seconds
Total wall time used in HERMIT: 0.73 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
-2.480520 -0.575847 -0.172381 -0.075252
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 07:26:55 2020
Host name : nazare109
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
-Implicit frozen core calculation
-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 0.87 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -7.92496172217 7.75D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965517
@ MULPOP Li 0.67; H -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97906927668 1.64D-01 -5.41D-02 2 0 0 0
Virial theorem: -V/T = 2.000480
@ MULPOP Li 0.47; H -0.47;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98336818432 2.57D-02 -4.30D-03 2 0 0 0
Virial theorem: -V/T = 2.007263
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98353768432 4.49D-03 -1.70D-04 2 0 0 0
Virial theorem: -V/T = 2.007870
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98354735426 1.26D-03 -9.67D-06 2 0 0 0
Virial theorem: -V/T = 2.007796
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98354842417 2.46D-04 -1.07D-06 2 0 0 0
Virial theorem: -V/T = 2.007768
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98354845950 3.81D-05 -3.53D-08 2 0 0 0
Virial theorem: -V/T = 2.007763
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98354846020 3.06D-06 -6.99D-10 2 0 0 0
Virial theorem: -V/T = 2.007763
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98354846020 2.86D-07 -2.97D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983548460202 2.86D-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 -2.46405405 -0.29041328 -0.00809909 0.05033827 0.05854358
0.13785720 0.16485997 0.17323020 0.23188260 0.31159705
0.39198701 0.40298474 0.45161245 0.50274560 0.55505561
0.64229465 0.71873985 0.81191785 0.95435480 0.98521863
1.20921210 1.23181451
2 B1 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009
0.48305935 0.49287392 0.64796306 0.91599459 0.99476294
1.23597702 1.29991721 1.33486147 1.44387976 1.47172475
1.96593756 2.27141096 3.03058908 4.29450020 4.84476573
3 B2 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009
0.48305935 0.49287392 0.64796306 0.91599459 0.99476294
1.23597702 1.29991721 1.33486147 1.44387976 1.47172475
1.96593756 2.27141096 3.03058908 4.29450020 4.84476573
4 A2 0.16485997 0.45161245 0.50274560 0.98521863 1.23181451
1.23510304 1.34847525 1.95933038 2.48439280 6.31679615
8.46494233
E(LUMO) : -0.00809909 au (symmetry 1)
- E(HOMO) : -0.29041328 au (symmetry 1)
------------------------------------------
gap : 0.28231419 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.387 0.429
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983548460202
@ Nuclear repulsion: 0.882352941176
@ Electronic energy: -8.865901401378
@ Final gradient norm: 0.000000286267
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0023 -0.0052 -0.0072 -0.0547 0.0139 -0.0292 -0.0000
2 Li :s 0.0083 0.1587 -0.1107 0.0390 0.0521 -0.0264 -0.0000
3 Li :s 0.0243 0.0327 -7.7938 -35.1165 8.0895 -21.2088 -0.0000
4 Li :s -0.0053 0.3886 13.7205 62.6758 -14.3690 36.9710 0.0000
5 Li :s 0.0003 0.0385 -2.1028 -6.5177 1.7925 -2.7656 -0.0000
6 Li :pz -0.0203 0.0521 0.0326 -0.0322 -0.0289 0.0209 0.0000
7 Li :pz 0.0403 0.1135 0.1119 0.0297 0.2299 -0.2044 -0.0000
8 Li :pz 0.0031 0.0701 0.0743 -0.7134 -1.3810 1.0755 0.0000
9 Li :pz -0.0007 0.0118 0.4629 0.4128 1.5295 -0.6158 -0.0000
10 Li :dxx -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 -0.3967
11 Li :dyy -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 0.3967
12 Li :dzz -0.0007 0.0074 -0.0015 0.0770 -0.1095 -0.2964 -0.0000
13 Li :dxx -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 1.7779
14 Li :dyy -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 -1.7779
15 Li :dzz -0.0065 -0.0049 0.0038 -0.3649 0.5270 1.3169 0.0000
16 Li :dxx 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 -0.8967
17 Li :dyy 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 0.8967
18 Li :dzz 0.0005 -0.0173 -1.5594 -6.8207 1.3435 -5.0321 -0.0000
19 Li :fxxz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 -0.0143
20 Li :fyyz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 0.0143
21 Li :fzzz -0.0028 0.0025 0.0000 -0.0058 -0.0111 0.0159 0.0000
22 Li :fxxz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 0.0444
23 Li :fyyz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 -0.0444
24 Li :fzzz -0.0034 -0.0004 0.0048 0.0156 0.0423 -0.0333 -0.0000
25 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 -0.1355
26 Li :g500 0.0005 -0.0005 0.0120 0.0221 0.0284 0.1162 0.0000
27 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 -0.1351
28 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 0.1355
29 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 0.1351
30 Li :g500 0.0004 0.0013 -0.0032 0.0148 -0.0330 -0.1076 -0.0000
31 H :s 0.0041 0.7459 0.1242 -0.0460 -0.1601 -0.2039 0.0000
32 H :s -0.0005 -0.0312 -0.0006 0.0107 0.0321 0.0319 0.0000
33 H :s -0.0007 -0.0963 -0.0345 -0.0532 -0.1608 -0.0510 -0.0000
34 H :s -0.0012 0.0615 0.0511 0.0492 0.2139 0.1743 0.0000
35 H :pz 0.0011 -0.0006 0.0063 0.0086 0.0232 0.0367 -0.0000
36 H :pz -0.0043 -0.0043 -0.0238 -0.0335 -0.0851 -0.1410 0.0000
37 H :pz 0.0000 -0.0061 0.0132 0.0177 0.0623 0.0602 -0.0000
44 H :fxxz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 -0.0002
45 H :fyyz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 0.0002
46 H :fzzz 0.0004 0.0001 0.0024 0.0034 0.0088 0.0145 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0914 0.0199 0.0290 -0.0058 0.0106
2 Li :s 0.3548 0.0067 0.0581 0.1024 0.3013
3 Li :s 62.8794 9.4131 20.5411 -39.7427 -58.6336
4 Li :s -107.7734 -18.9156 -31.8671 71.0022 101.4079
5 Li :s 7.1279 1.3162 1.6367 -3.4814 -4.8836
6 Li :pz -0.0227 0.0391 0.0971 -0.0187 0.0040
7 Li :pz -0.4399 0.6603 1.8837 0.6758 0.0666
8 Li :pz 0.8117 -4.4674 0.8692 1.1681 -1.0609
9 Li :pz -0.3113 1.1026 0.2702 -0.0704 0.2275
10 Li :dxx -0.0360 0.1640 -0.0972 0.2258 -0.4090
11 Li :dyy -0.0360 0.1640 -0.0972 0.2258 -0.4090
12 Li :dzz -0.1583 -0.3790 0.3383 -0.7214 0.2425
13 Li :dxx 0.2348 -0.7494 0.4746 -1.1706 1.8004
14 Li :dyy 0.2348 -0.7494 0.4746 -1.1706 1.8004
15 Li :dzz 0.7846 1.7437 -1.4514 3.5587 -1.3157
16 Li :dxx 12.5618 2.4647 3.7338 -8.4741 -12.9617
17 Li :dyy 12.5618 2.4647 3.7338 -8.4741 -12.9617
18 Li :dzz 12.3107 0.4158 5.6335 -8.8290 -12.4959
19 Li :fxxz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318
20 Li :fyyz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318
21 Li :fzzz 0.0139 -0.0272 -0.0393 0.0095 -0.0271
22 Li :fxxz -0.0536 0.1188 0.1164 -0.0216 0.0786
23 Li :fyyz -0.0536 0.1188 0.1164 -0.0216 0.0786
24 Li :fzzz -0.0437 0.0744 0.2093 0.0684 0.0607
25 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500
26 Li :g500 0.0143 0.1176 -0.0566 0.1503 -0.3001
27 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693
28 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500
29 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693
30 Li :g500 -0.0364 -0.1231 0.1281 -0.2573 0.0804
31 H :s -0.0359 0.3981 -0.3138 0.1228 -0.1118
32 H :s -0.0119 0.1458 -0.0965 -0.0076 0.0415
33 H :s 0.1079 -1.1979 0.7600 0.3354 -0.4176
34 H :s -0.1763 4.3928 -5.4311 -3.3609 1.3470
35 H :pz -0.0135 -0.0248 0.1305 0.2221 -0.0576
36 H :pz 0.0464 0.0853 -0.5032 -0.8444 0.2071
37 H :pz -0.0371 -0.0732 0.3840 0.5625 -0.1493
41 H :dxx -0.0033 0.0555 -0.0531 -0.0375 0.0227
42 H :dyy -0.0033 0.0555 -0.0531 -0.0375 0.0227
43 H :dzz -0.0062 0.0606 -0.0520 -0.0501 0.0318
44 H :fxxz -0.0046 -0.0101 0.0505 0.0819 -0.0210
45 H :fyyz -0.0046 -0.0101 0.0505 0.0819 -0.0210
46 H :fzzz -0.0049 -0.0087 0.0494 0.0851 -0.0215
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0224 0.0724 -0.0278 -0.1046 -0.0295 0.0000 0.0222
2 Li :px 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 -0.0000 0.0896
3 Li :px -0.4057 2.0909 -0.2302 2.8295 0.1705 0.0000 0.0192
4 Li :px 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096
5 Li :dxz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408
6 Li :dxz 0.4098 0.3859 3.5200 0.5646 -7.3804 0.0000 4.4355
7 Li :dxz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 -0.0000 -0.8547
8 Li :fxxx -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596
9 Li :fxyy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596
10 Li :fxzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 0.0000 -0.2195
11 Li :fxxx 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926
12 Li :fxyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926
13 Li :fxzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 0.0000 0.7204
14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276
15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276
16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 -0.0000 -0.3290
17 H :px 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343
18 H :px -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602
19 H :px 0.0061 0.0124 -0.0171 0.0028 -0.1343 0.0000 -0.1579
21 H :dxz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116
22 H :fxxx 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144
23 H :fxyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144
24 H :fxzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099
Orbital 8 9 10
1 Li :px -0.3428 0.0022 0.0481
2 Li :px 0.1737 -0.3832 0.2268
3 Li :px -2.3719 0.1497 0.0729
4 Li :px 0.6437 -0.0296 -0.0156
5 Li :dxz 0.1537 0.9383 3.0182
6 Li :dxz -0.3713 -4.1787 -11.1666
7 Li :dxz 0.0230 0.2507 1.4353
8 Li :fxxx -0.1709 -0.0024 0.0114
9 Li :fxyy -0.1709 -0.0024 0.0114
10 Li :fxzz -0.1785 0.0560 -0.1177
11 Li :fxxx 0.4799 0.0742 -0.0555
12 Li :fxyy 0.4799 0.0742 -0.0555
13 Li :fxzz 0.5032 -0.6620 0.0967
14 Li :g500 0.0401 0.2941 1.0479
15 Li :g500 0.0401 0.2941 1.0479
16 Li :g500 0.0421 0.3172 1.0566
17 H :px 0.0034 0.9870 -0.1202
18 H :px -0.0075 -3.6264 0.4430
19 H :px -0.0136 2.5119 -0.3009
21 H :dxz -0.0022 0.0075 0.0240
22 H :fxxx 0.0009 0.3669 -0.0454
23 H :fxyy 0.0009 0.3669 -0.0454
24 H :fxzz 0.0025 0.3672 -0.0454
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0224 0.0724 -0.0278 -0.1046 -0.0295 -0.0000 0.0222
2 Li :py 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 0.0000 0.0896
3 Li :py -0.4057 2.0909 -0.2302 2.8295 0.1705 -0.0000 0.0192
4 Li :py 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096
5 Li :dyz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408
6 Li :dyz 0.4098 0.3859 3.5200 0.5646 -7.3804 -0.0000 4.4355
7 Li :dyz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 0.0000 -0.8547
8 Li :fxxy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596
9 Li :fyyy -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596
10 Li :fyzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 -0.0000 -0.2195
11 Li :fxxy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926
12 Li :fyyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926
13 Li :fyzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 -0.0000 0.7204
14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276
15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276
16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 0.0000 -0.3290
17 H :py 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343
18 H :py -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602
19 H :py 0.0061 0.0124 -0.0171 0.0028 -0.1343 -0.0000 -0.1579
21 H :dyz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116
22 H :fxxy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144
23 H :fyyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144
24 H :fyzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099
Orbital 8 9 10
1 Li :py -0.3428 0.0022 0.0481
2 Li :py 0.1737 -0.3832 0.2268
3 Li :py -2.3719 0.1497 0.0729
4 Li :py 0.6437 -0.0296 -0.0156
5 Li :dyz 0.1537 0.9383 3.0182
6 Li :dyz -0.3713 -4.1787 -11.1666
7 Li :dyz 0.0230 0.2507 1.4353
8 Li :fxxy -0.1709 -0.0024 0.0114
9 Li :fyyy -0.1709 -0.0024 0.0114
10 Li :fyzz -0.1785 0.0560 -0.1177
11 Li :fxxy 0.4799 0.0742 -0.0555
12 Li :fyyy 0.4799 0.0742 -0.0555
13 Li :fyzz 0.5032 -0.6620 0.0967
14 Li :g500 0.0401 0.2941 1.0479
15 Li :g500 0.0401 0.2941 1.0479
16 Li :g500 0.0421 0.3172 1.0566
17 H :py 0.0034 0.9870 -0.1202
18 H :py -0.0075 -3.6264 0.4430
19 H :py -0.0136 2.5119 -0.3009
21 H :dyz -0.0022 0.0075 0.0240
22 H :fxxy 0.0009 0.3669 -0.0454
23 H :fyyy 0.0009 0.3669 -0.0454
24 H :fyzz 0.0025 0.3672 -0.0454
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7935 -1.6833 -0.7783 3.1006 0.0000 0.0895 0.2369
2 Li :dxy 3.5558 7.8081 3.6797 -11.5226 -0.0000 -0.3510 -0.8490
3 Li :dxy -1.7934 -1.6756 -0.7200 1.4506 0.0000 0.0394 0.0893
4 Li :fxyz -0.0286 0.1508 -0.3654 -0.1449 0.0000 0.4449 1.5239
5 Li :fxyz 0.0889 -0.5733 1.1476 0.0814 -0.0000 -0.3291 -0.9801
6 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 0.2887 0.1382 0.0546
7 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 -0.2887 0.1382 0.0546
8 Li :g500 -0.2703 -0.5787 -0.2995 1.0771 -0.0000 -0.5963 0.2491
10 H :dxy -0.0020 0.0053 -0.0100 0.0001 -0.0000 -0.0041 0.0471
11 H :fxyz -0.0003 -0.0002 -0.0018 0.0010 -0.0000 -0.0125 0.0051
Orbital 8 9 10
1 Li :dxy -0.8343 0.0070 0.0809
2 Li :dxy 9.9672 0.0935 -0.3291
3 Li :dxy -0.9639 -0.0029 0.0310
4 Li :fxyz 0.0058 -0.1944 0.1414
5 Li :fxyz -0.0063 -0.0812 -0.0679
6 Li :g500 -1.1003 0.0156 0.0237
7 Li :g500 -1.1003 0.0156 0.0237
8 Li :g500 -1.1006 -0.2861 0.1056
9 H :dxy 0.0007 -0.1508 -0.0379
10 H :dxy -0.0055 1.1852 -0.0509
11 H :fxyz -0.0029 0.0091 1.0097
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4641
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0125556906920892
Iter. 1: Coupled cluster CC2 energy : -8.0125509817195848
Iter. 2: Coupled cluster CC2 energy : -8.0126756296025974
Iter. 3: Coupled cluster CC2 energy : -8.0126846044649511
Iter. 4: Coupled cluster CC2 energy : -8.0126820962945686
Iter. 5: Coupled cluster CC2 energy : -8.0126829273469031
Iter. 6: Coupled cluster CC2 energy : -8.0126831079193330
Iter. 7: Coupled cluster CC2 energy : -8.0126830747785807
Iter. 8: Coupled cluster CC2 energy : -8.0126830757911431
CC2 energy converged to within 0.10D-07 is -8.012683075791
Final 2-norm of the CC vector function: 3.18871424D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total MP2 energy: -8.0125556907
Total CC2 energy: -8.0126830758
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1328499250 3.6150303525
2 0.2192527313 5.9661703118
3 0.2343550408 6.3771250555
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.879833150751492
@@ 1 2 -7.793430344443916
@@ 1 3 -7.778328035037931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2939 %
Double Excitation Contribution : 4.7061 %
||T1||/||T2|| : 4.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878220 |
| 1 1 | 2 1 | 2 | | -0.367829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093565 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072478 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092625 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.064238 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.060452 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.059502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7193 %
Double Excitation Contribution : 4.2807 %
||T1||/||T2|| : 4.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.226195 |
| 1 1 | 2 1 | 2 | | 0.699556 |
| 1 1 | 3 1 | 3 | | -0.599574 |
| 1 1 | 6 1 | 6 | | 0.213911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066034 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.072704 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.063084 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.048997 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.059290 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056853 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.057246 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.050966 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.045142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8249 %
Double Excitation Contribution : 4.1751 %
||T1||/||T2|| : 4.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.359253 |
| 1 1 | 2 1 | 2 | | 0.491932 |
| 1 1 | 3 1 | 3 | | 0.739168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048311 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047673 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069329 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.045144 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.072971 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.055670 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.061660 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.055341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040866
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1123747256 3.0578718333
2 0.2038810102 5.5478845015
3 0.2233741774 6.0783205634
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900308350209739
@@ 1 2 -7.808802065595782
@@ 1 3 -7.789308898407899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5242 %
||T1||/||T2|| : 13.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826796 |
| 1 1 | 2 1 | 2 | | -0.346711 |
| 1 1 | 3 1 | 3 | | -0.287120 |
| 1 1 | 4 1 | 4 | | -0.203310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025130 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026626 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025274 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028226 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.016002 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2387 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7613 %
||T1||/||T2|| : 11.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.427724 |
| 1 1 | 3 1 | 3 | | 0.780559 |
| 1 1 | 4 1 | 4 | | 0.231622 |
| 1 1 | 7 1 | 7 | | -0.250544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041842 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018680 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027434 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019719 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024678 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0913 %
||T1||/||T2|| : 9.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.515827 |
| 1 1 | 2 1 | 2 | | 0.654583 |
| 1 1 | 4 1 | 4 | | 0.339195 |
| 1 1 | 6 1 | 6 | | 0.296616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042364 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042878 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036404 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025847 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024434 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028545 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024750 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687215267 4.5911462874
2 0.2456592605 6.6847285223
3 0.2927869742 7.9671388477
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843961549095453
@@ 2 2 -7.767023815285870
@@ 2 3 -7.719896101552976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8438 %
Double Excitation Contribution : 5.1562 %
||T1||/||T2|| : 4.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.796235 |
| 2 1 | 2 1 | 2 | | 0.510207 |
| 2 1 | 3 1 | 3 | | -0.196117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.088440 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079793 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060009 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061777 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.059338 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution : 4.8376 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.548583 |
| 2 1 | 2 1 | 2 | | 0.768235 |
| 2 1 | 4 1 | 4 | | -0.227472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059559 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067169 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.051989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046249 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078768 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071388 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062805 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056101 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7016 %
Double Excitation Contribution : 4.2984 %
||T1||/||T2|| : 4.7186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.073282 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082708 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067068 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083201 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071901 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041465
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1552787641 4.2253501087
2 0.2413283512 6.5668784852
3 0.2769381669 7.5358708615
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857404311723593
@@ 2 2 -7.771354724594210
@@ 2 3 -7.735744908907911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3365 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6635 %
||T1||/||T2|| : 12.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.736787 |
| 2 1 | 2 1 | 2 | | 0.550382 |
| 2 1 | 3 1 | 3 | | -0.328412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029120 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029498 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023330 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025187 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9003 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0997 %
||T1||/||T2|| : 9.4835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.655906 |
| 2 1 | 2 1 | 2 | | 0.663574 |
| 2 1 | 3 1 | 3 | | -0.239221 |
| 2 1 | 4 1 | 4 | | -0.216406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036624 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037345 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028046 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030756 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030358 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030721 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030484 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023100 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023276 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.022621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8648 %
||T1||/||T2|| : 10.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.398853 |
| 2 1 | 3 1 | 3 | | 0.878217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020567 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022488 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019208 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019960 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.037325 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032903 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026254 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.023862 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018599
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687215267 4.5911462874
2 0.2456592605 6.6847285223
3 0.2927869742 7.9671388477
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843961549095450
@@ 3 2 -7.767023815285865
@@ 3 3 -7.719896101552972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8438 %
Double Excitation Contribution : 5.1562 %
||T1||/||T2|| : 4.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.796235 |
| 3 1 | 2 1 | 2 | | 0.510207 |
| 3 1 | 3 1 | 3 | | -0.196117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.088440 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079793 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060009 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061777 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.059338 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution : 4.8376 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.548583 |
| 3 1 | 2 1 | 2 | | 0.768235 |
| 3 1 | 4 1 | 4 | | -0.227472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059559 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067169 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.051989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046249 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078768 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071388 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062805 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056101 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7016 %
Double Excitation Contribution : 4.2984 %
||T1||/||T2|| : 4.7186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.073282 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082708 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067068 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083201 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071901 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041465
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1552787641 4.2253501087
2 0.2413283512 6.5668784852
3 0.2769381669 7.5358708615
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857404311723593
@@ 3 2 -7.771354724594204
@@ 3 3 -7.735744908907908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3365 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6635 %
||T1||/||T2|| : 12.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.736787 |
| 3 1 | 2 1 | 2 | | 0.550382 |
| 3 1 | 3 1 | 3 | | -0.328412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029120 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029498 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023330 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025187 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9003 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0997 %
||T1||/||T2|| : 9.4835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.655906 |
| 3 1 | 2 1 | 2 | | 0.663574 |
| 3 1 | 3 1 | 3 | | -0.239221 |
| 3 1 | 4 1 | 4 | | -0.216406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036624 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037345 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028046 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030756 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030358 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030721 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030484 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023100 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023276 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.022621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8648 %
||T1||/||T2|| : 10.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.398853 |
| 3 1 | 3 1 | 3 | | 0.878217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020567 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022488 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019208 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019960 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.037325 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032903 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026254 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.023862 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018599
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2902873558 7.8991207686
2 0.5529090129 15.0454195829
3 0.5733174767 15.6007621326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.722395720040456
@@ 4 2 -7.459774062900599
@@ 4 3 -7.439365599098847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1629 %
Double Excitation Contribution : 4.8371 %
||T1||/||T2|| : 4.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.097375 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091539 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.082351 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.071697 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3743 %
Double Excitation Contribution : 5.6257 %
||T1||/||T2|| : 4.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.815408 |
| 4 1 | 3 1 | 3 | | 0.509723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.051659 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.080150 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070622 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066112 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.054468 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.058330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8662 %
Double Excitation Contribution : 5.1338 %
||T1||/||T2|| : 4.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.521878 |
| 4 1 | 3 1 | 3 | | -0.818369 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054187 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.049520 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.058597 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.049307 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.060415 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058567 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.056904 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.055593 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.053677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194799
Printed all double excitations greater than 0.045316
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
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 0.2914620143 7.9310848540
2 0.5546518380 15.0928442653
3 0.5719852098 15.5645093051
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.721221061480992
@@ 4 2 -7.458031237837282
@@ 4 3 -7.440697866033139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0446 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9554 %
||T1||/||T2|| : 10.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.043622 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042534 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.034896 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.035432 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.035764 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.020141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0878 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9122 %
||T1||/||T2|| : 10.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.766891 |
| 4 1 | 3 1 | 3 | | 0.618865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.034172 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031326 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.028384 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024760 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.025670 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019898 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0941 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9059 %
||T1||/||T2|| : 10.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.624422 |
| 4 1 | 3 1 | 3 | | 0.770990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.030378 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.027689 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024129 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021974 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022497 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028573 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026434 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.022673 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021288 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.023395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019036
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0126830757911431
Iter. 1: Coupled cluster CCSD energy : -8.0175792077318775
Iter. 2: Coupled cluster CCSD energy : -8.0204343311206721
Iter. 3: Coupled cluster CCSD energy : -8.0205642492874638
Iter. 4: Coupled cluster CCSD energy : -8.0206192417687454
Iter. 5: Coupled cluster CCSD energy : -8.0206410946662157
Iter. 6: Coupled cluster CCSD energy : -8.0206416236483147
Iter. 7: Coupled cluster CCSD energy : -8.0206395034379270
Iter. 8: Coupled cluster CCSD energy : -8.0206416455917253
Iter. 9: Coupled cluster CCSD energy : -8.0206416638032891
Iter. 10: Coupled cluster CCSD energy : -8.0206416475450855
Iter. 11: Coupled cluster CCSD energy : -8.0206416595585441
Iter. 12: Coupled cluster CCSD energy : -8.0206416759228798
Iter. 13: Coupled cluster CCSD energy : -8.0206416811163823
CCSD energy converged to within 0.10D-07 is -8.020641681116
Final 2-norm of the CC vector function: 1.99929370D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0126830758
Total CCSD energy: -8.0206416811
+--------------------------------------------+
! 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: 1700
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 0.1233653773 3.3569426805
2 0.2121431516 5.7727088055
3 0.2278050814 6.1988915940
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897276303793898
@@ 1 2 -7.808498529525013
@@ 1 3 -7.792836599751870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3610 %
Double Excitation Contribution : 10.6390 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.844450 |
| 1 1 | 2 1 | 2 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.196597 |
| 1 1 | 2 1 | 2 | | 0.656261 |
| 1 1 | 3 1 | 3 | | -0.618703 |
| 1 1 | 6 1 | 6 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1726 %
Double Excitation Contribution : 8.8274 %
||T1||/||T2|| : 3.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.384877 |
| 1 1 | 2 1 | 2 | | 0.501091 |
| 1 1 | 3 1 | 3 | | 0.683474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1088542400 2.9620745471
2 0.1995408444 5.4297825825
3 0.2185033849 5.9457795585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911787441130659
@@ 1 2 -7.821100836718776
@@ 1 3 -7.802138296187593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3921 %
||T1||/||T2|| : 8.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.834062 |
| 1 1 | 2 1 | 2 | | -0.357430 |
| 1 1 | 3 1 | 3 | | -0.265893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1495 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8505 %
||T1||/||T2|| : 7.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.448460 |
| 1 1 | 3 1 | 3 | | 0.780581 |
| 1 1 | 4 1 | 4 | | 0.225419 |
| 1 1 | 7 1 | 7 | | -0.240802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7583 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2417 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.505132 |
| 1 1 | 2 1 | 2 | | 0.640750 |
| 1 1 | 3 1 | 3 | | 0.242718 |
| 1 1 | 4 1 | 4 | | 0.336855 |
| 1 1 | 6 1 | 6 | | 0.291078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029945
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1595024079 4.3402813044
2 0.2387111440 6.4956606536
3 0.2841630927 7.7324710931
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861139273192842
@@ 2 2 -7.781930537151096
@@ 2 3 -7.736478588441146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.759379 |
| 2 1 | 2 1 | 2 | | 0.507635 |
| 2 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557426 |
| 2 1 | 2 1 | 2 | | 0.729192 |
| 2 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1482987705 4.0354148230
2 0.2352662562 6.4019204901
3 0.2701584393 7.3513850890
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872342910577228
@@ 2 2 -7.785375424878313
@@ 2 3 -7.750483241829669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.732787 |
| 2 1 | 2 1 | 2 | | 0.552767 |
| 2 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.649698 |
| 2 1 | 2 1 | 2 | | 0.667912 |
| 2 1 | 3 1 | 3 | | -0.211139 |
| 2 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.357040 |
| 2 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1595024079 4.3402813044
2 0.2387111440 6.4956606536
3 0.2841630927 7.7324710931
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861139273192843
@@ 3 2 -7.781930537151096
@@ 3 3 -7.736478588441158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.759379 |
| 3 1 | 2 1 | 2 | | 0.507635 |
| 3 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557426 |
| 3 1 | 2 1 | 2 | | 0.729192 |
| 3 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1482987705 4.0354148230
2 0.2352662562 6.4019204901
3 0.2701584393 7.3513850890
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872342910577227
@@ 3 2 -7.785375424878316
@@ 3 3 -7.750483241829679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.732787 |
| 3 1 | 2 1 | 2 | | 0.552767 |
| 3 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.649698 |
| 3 1 | 2 1 | 2 | | 0.667912 |
| 3 1 | 3 1 | 3 | | -0.211139 |
| 3 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.357040 |
| 3 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.2827093965 7.6929140087
2 0.5297667735 14.4156872151
3 0.5530894330 15.0503290644
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.737932284589085
@@ 4 2 -7.490874907627155
@@ 4 3 -7.467552248095407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1988 %
Double Excitation Contribution : 9.8012 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6118 %
Double Excitation Contribution : 55.3882 %
||T1||/||T2|| : 0.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.335984 |
| 4 1 | 3 1 | 3 | | 0.565863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.133584
Printed all double excitations greater than 0.148846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4391 %
Double Excitation Contribution : 27.5609 %
||T1||/||T2|| : 1.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.170222
Printed all double excitations greater than 0.104997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.2825737347 7.6892224626
2 0.5447142274 14.8224281253
3 0.5629549416 15.3187832077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.738067946415429
@@ 4 2 -7.475927453755930
@@ 4 3 -7.457686739555953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4895 %
||T1||/||T2|| : 6.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5911 %
||T1||/||T2|| : 6.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.782237 |
| 4 1 | 3 1 | 3 | | 0.583957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4530 %
||T1||/||T2|| : 6.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.587668 |
| 4 1 | 3 1 | 3 | | 0.789511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031324
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0206416811163823
Iter. 1: Coupled cluster CC3 energy : -8.0206416797888043
CC3 energy converged to within 0.10D-07 is -8.020641679789
Final 2-norm of the CC vector function: 9.64341635D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0206416811
Total CC3 energy: -8.0206416798
+--------------------------------------------+
! 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: 1700
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= 0.227805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233653809 3.3569427775
2 0.2121431528 5.7727088393
3 0.2278050832 6.1988916446
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897276298902070
@@ 1 2 -7.808498526953418
@@ 1 3 -7.792836596563526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3610 %
Double Excitation Contribution : 10.6390 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.844450 |
| 1 1 | 2 1 | 2 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.196597 |
| 1 1 | 2 1 | 2 | | 0.656261 |
| 1 1 | 3 1 | 3 | | -0.618703 |
| 1 1 | 6 1 | 6 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1726 %
Double Excitation Contribution : 8.8274 %
||T1||/||T2|| : 3.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.384877 |
| 1 1 | 2 1 | 2 | | 0.501091 |
| 1 1 | 3 1 | 3 | | 0.683474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
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= 0.227805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123365 3.356943
2 0.212143 5.772709
3 0.227805 6.198892
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 -7.792836596563514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3610 %
Double Excitation Contribution : 10.6390 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.844450 |
| 1 1 | 2 1 | 2 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.196597 |
| 1 1 | 2 1 | 2 | | 0.656261 |
| 1 1 | 3 1 | 3 | | -0.618703 |
| 1 1 | 6 1 | 6 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1726 %
Double Excitation Contribution : 8.8274 %
||T1||/||T2|| : 3.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.384877 |
| 1 1 | 2 1 | 2 | | 0.501091 |
| 1 1 | 3 1 | 3 | | 0.683474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
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= 0.212143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123365 3.356943
2 0.212143 5.772709
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 -7.808498526953222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3610 %
Double Excitation Contribution : 10.6390 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.844450 |
| 1 1 | 2 1 | 2 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.196597 |
| 1 1 | 2 1 | 2 | | 0.656261 |
| 1 1 | 3 1 | 3 | | -0.618703 |
| 1 1 | 6 1 | 6 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123365 3.356943
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.897276298902050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3610 %
Double Excitation Contribution : 10.6390 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.844450 |
| 1 1 | 2 1 | 2 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065235
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.218503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1088542386 2.9620745096
2 0.1995408463 5.4297826334
3 0.2185033879 5.9457796390
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911787441182216
@@ 1 2 -7.821100833520718
@@ 1 3 -7.802138291902316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3921 %
||T1||/||T2|| : 8.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.834062 |
| 1 1 | 2 1 | 2 | | -0.357430 |
| 1 1 | 3 1 | 3 | | -0.265893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1495 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8505 %
||T1||/||T2|| : 7.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.448460 |
| 1 1 | 3 1 | 3 | | 0.780581 |
| 1 1 | 4 1 | 4 | | 0.225419 |
| 1 1 | 7 1 | 7 | | -0.240802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7583 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2417 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.505132 |
| 1 1 | 2 1 | 2 | | 0.640750 |
| 1 1 | 3 1 | 3 | | 0.242718 |
| 1 1 | 4 1 | 4 | | 0.336855 |
| 1 1 | 6 1 | 6 | | 0.291078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029945
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= 0.218503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108854 2.962075
2 0.199541 5.429783
3 0.218503 5.945780
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 -7.802138291902368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3921 %
||T1||/||T2|| : 8.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.834062 |
| 1 1 | 2 1 | 2 | | -0.357430 |
| 1 1 | 3 1 | 3 | | -0.265893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1495 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8505 %
||T1||/||T2|| : 7.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.448460 |
| 1 1 | 3 1 | 3 | | 0.780581 |
| 1 1 | 4 1 | 4 | | 0.225419 |
| 1 1 | 7 1 | 7 | | -0.240802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7583 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2417 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.505132 |
| 1 1 | 2 1 | 2 | | 0.640750 |
| 1 1 | 3 1 | 3 | | 0.242718 |
| 1 1 | 4 1 | 4 | | 0.336855 |
| 1 1 | 6 1 | 6 | | 0.291078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029945
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= 0.199541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108854 2.962075
2 0.199541 5.429783
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 -7.821100833520745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3921 %
||T1||/||T2|| : 8.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.834062 |
| 1 1 | 2 1 | 2 | | -0.357430 |
| 1 1 | 3 1 | 3 | | -0.265893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1495 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8505 %
||T1||/||T2|| : 7.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.448460 |
| 1 1 | 3 1 | 3 | | 0.780581 |
| 1 1 | 4 1 | 4 | | 0.225419 |
| 1 1 | 7 1 | 7 | | -0.240802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027207
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108854 2.962075
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.911787441182216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3921 %
||T1||/||T2|| : 8.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.834062 |
| 1 1 | 2 1 | 2 | | -0.357430 |
| 1 1 | 3 1 | 3 | | -0.265893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.284163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595024083 4.3402813140
2 0.2387111442 6.4956606604
3 0.2841630929 7.7324710997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861139271511555
@@ 2 2 -7.781930535574773
@@ 2 3 -7.736478586870560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.759379 |
| 2 1 | 2 1 | 2 | | 0.507635 |
| 2 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557426 |
| 2 1 | 2 1 | 2 | | 0.729192 |
| 2 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
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= 0.284163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
2 0.238711 6.495661
3 0.284163 7.732471
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 -7.736478586870558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.759379 |
| 2 1 | 2 1 | 2 | | 0.507635 |
| 2 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557426 |
| 2 1 | 2 1 | 2 | | 0.729192 |
| 2 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
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= 0.238711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
2 0.238711 6.495661
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.781930535574772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.759379 |
| 2 1 | 2 1 | 2 | | 0.507635 |
| 2 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.557426 |
| 2 1 | 2 1 | 2 | | 0.729192 |
| 2 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.861139271511554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.759379 |
| 2 1 | 2 1 | 2 | | 0.507635 |
| 2 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.270158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482987727 4.0354148825
2 0.2352662594 6.4019205754
3 0.2701584423 7.3513851711
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872342907064801
@@ 2 2 -7.785375420416546
@@ 2 3 -7.750483237483822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.732787 |
| 2 1 | 2 1 | 2 | | 0.552767 |
| 2 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.649698 |
| 2 1 | 2 1 | 2 | | 0.667912 |
| 2 1 | 3 1 | 3 | | -0.211139 |
| 2 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.357040 |
| 2 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
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= 0.270158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
2 0.235266 6.401921
3 0.270158 7.351385
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 -7.750483237483822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.732787 |
| 2 1 | 2 1 | 2 | | 0.552767 |
| 2 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.649698 |
| 2 1 | 2 1 | 2 | | 0.667912 |
| 2 1 | 3 1 | 3 | | -0.211139 |
| 2 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.357040 |
| 2 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
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= 0.235266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
2 0.235266 6.401921
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.785375420416546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.732787 |
| 2 1 | 2 1 | 2 | | 0.552767 |
| 2 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.649698 |
| 2 1 | 2 1 | 2 | | 0.667912 |
| 2 1 | 3 1 | 3 | | -0.211139 |
| 2 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.872342907064801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.732787 |
| 2 1 | 2 1 | 2 | | 0.552767 |
| 2 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.284163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595024083 4.3402813140
2 0.2387111442 6.4956606604
3 0.2841630929 7.7324710997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861139271511554
@@ 3 2 -7.781930535574777
@@ 3 3 -7.736478586870563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.759379 |
| 3 1 | 2 1 | 2 | | 0.507635 |
| 3 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557426 |
| 3 1 | 2 1 | 2 | | 0.729192 |
| 3 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
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= 0.284163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
2 0.238711 6.495661
3 0.284163 7.732471
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 -7.736478586870562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.759379 |
| 3 1 | 2 1 | 2 | | 0.507635 |
| 3 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557426 |
| 3 1 | 2 1 | 2 | | 0.729192 |
| 3 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3332 %
Double Excitation Contribution : 9.6668 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.916550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
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= 0.238711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
2 0.238711 6.495661
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.781930535574777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.759379 |
| 3 1 | 2 1 | 2 | | 0.507635 |
| 3 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3284 %
Double Excitation Contribution : 9.6716 %
||T1||/||T2|| : 3.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.557426 |
| 3 1 | 2 1 | 2 | | 0.729192 |
| 3 1 | 4 1 | 4 | | -0.226859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.190083
Printed all double excitations greater than 0.062198
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159502 4.340281
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.861139271511554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2829 %
Double Excitation Contribution : 10.7171 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.759379 |
| 3 1 | 2 1 | 2 | | 0.507635 |
| 3 1 | 3 1 | 3 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.270158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482987727 4.0354148825
2 0.2352662594 6.4019205754
3 0.2701584423 7.3513851711
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872342907064801
@@ 3 2 -7.785375420416549
@@ 3 3 -7.750483237483824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.732787 |
| 3 1 | 2 1 | 2 | | 0.552767 |
| 3 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.649698 |
| 3 1 | 2 1 | 2 | | 0.667912 |
| 3 1 | 3 1 | 3 | | -0.211139 |
| 3 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.357040 |
| 3 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
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= 0.270158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
2 0.235266 6.401921
3 0.270158 7.351385
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 -7.750483237483825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.732787 |
| 3 1 | 2 1 | 2 | | 0.552767 |
| 3 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.649698 |
| 3 1 | 2 1 | 2 | | 0.667912 |
| 3 1 | 3 1 | 3 | | -0.211139 |
| 3 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1987 %
||T1||/||T2|| : 6.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.357040 |
| 3 1 | 3 1 | 3 | | 0.888514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029656
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= 0.235266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
2 0.235266 6.401921
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.785375420416550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.732787 |
| 3 1 | 2 1 | 2 | | 0.552767 |
| 3 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.649698 |
| 3 1 | 2 1 | 2 | | 0.667912 |
| 3 1 | 3 1 | 3 | | -0.211139 |
| 3 1 | 4 1 | 4 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148299 4.035415
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.872342907064801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9503 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0497 %
||T1||/||T2|| : 6.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.732787 |
| 3 1 | 2 1 | 2 | | 0.552767 |
| 3 1 | 3 1 | 3 | | -0.314375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.553089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827093968 7.6929140148
2 0.5297667725 14.4156871892
3 0.5530894330 15.0503290635
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.737932283035196
@@ 4 2 -7.490874907249080
@@ 4 3 -7.467552246802234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1988 %
Double Excitation Contribution : 9.8012 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6118 %
Double Excitation Contribution : 55.3882 %
||T1||/||T2|| : 0.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.335984 |
| 4 1 | 3 1 | 3 | | 0.565863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.133584
Printed all double excitations greater than 0.148846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4391 %
Double Excitation Contribution : 27.5609 %
||T1||/||T2|| : 1.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.170222
Printed all double excitations greater than 0.104997
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= 0.553089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282709 7.692914
2 0.529767 14.415687
3 0.553089 15.050329
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 -7.467552246802232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1988 %
Double Excitation Contribution : 9.8012 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6118 %
Double Excitation Contribution : 55.3882 %
||T1||/||T2|| : 0.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.335984 |
| 4 1 | 3 1 | 3 | | 0.565863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.133584
Printed all double excitations greater than 0.148846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4391 %
Double Excitation Contribution : 27.5609 %
||T1||/||T2|| : 1.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.170222
Printed all double excitations greater than 0.104997
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= 0.529767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282709 7.692914
2 0.529767 14.415687
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.490874907249079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1988 %
Double Excitation Contribution : 9.8012 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6118 %
Double Excitation Contribution : 55.3882 %
||T1||/||T2|| : 0.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.335984 |
| 4 1 | 3 1 | 3 | | 0.565863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.133584
Printed all double excitations greater than 0.148846
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282709 7.692914
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.737932283035196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1988 %
Double Excitation Contribution : 9.8012 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.562955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2825737379 7.6892225504
2 0.5447142305 14.8224282115
3 0.5629549448 15.3187832946
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.738067941859988
@@ 4 2 -7.475927449261449
@@ 4 3 -7.457686735034795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4895 %
||T1||/||T2|| : 6.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5911 %
||T1||/||T2|| : 6.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.782237 |
| 4 1 | 3 1 | 3 | | 0.583957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4530 %
||T1||/||T2|| : 6.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.587668 |
| 4 1 | 3 1 | 3 | | 0.789511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031324
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= 0.562955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282574 7.689223
2 0.544714 14.822428
3 0.562955 15.318783
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 -7.457686735034794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4895 %
||T1||/||T2|| : 6.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5911 %
||T1||/||T2|| : 6.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.782237 |
| 4 1 | 3 1 | 3 | | 0.583957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4530 %
||T1||/||T2|| : 6.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.587668 |
| 4 1 | 3 1 | 3 | | 0.789511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031324
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= 0.544714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282574 7.689223
2 0.544714 14.822428
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 -7.475927449261446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4895 %
||T1||/||T2|| : 6.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5911 %
||T1||/||T2|| : 6.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.782237 |
| 4 1 | 3 1 | 3 | | 0.583957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282574 7.689223
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.738067941859988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4895 %
||T1||/||T2|| : 6.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031556
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9835484602
Total MP2 energy: -8.0125556907
Total CC2 energy: -8.0126830758
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1328499 | 3.61503 | 29157.188 | 95.29 |
| ^1A1 | 2 | 0.2192527 | 5.96617 | 48120.412 | 95.72 |
| ^1A1 | 3 | 0.2343550 | 6.37713 | 51434.986 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1123747 | 3.05787 | 24663.401 | 99.48 |
| ^3A1 | 2 | 0.2038810 | 5.54788 | 44746.709 | 99.24 |
| ^3A1 | 3 | 0.2233742 | 6.07832 | 49024.965 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1687215 | 4.59115 | 37030.095 | 94.84 |
| ^1B1 | 2 | 0.2456593 | 6.68473 | 53915.975 | 95.16 |
| ^1B1 | 3 | 0.2927870 | 7.96714 | 64259.313 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1552788 | 4.22535 | 34079.749 | 99.34 |
| ^3B1 | 2 | 0.2413284 | 6.56688 | 52965.450 | 98.90 |
| ^3B1 | 3 | 0.2769382 | 7.53587 | 60780.902 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1687215 | 4.59115 | 37030.095 | 94.84 |
| ^1B2 | 2 | 0.2456593 | 6.68473 | 53915.975 | 95.16 |
| ^1B2 | 3 | 0.2927870 | 7.96714 | 64259.313 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1552788 | 4.22535 | 34079.749 | 99.34 |
| ^3B2 | 2 | 0.2413284 | 6.56688 | 52965.450 | 98.90 |
| ^3B2 | 3 | 0.2769382 | 7.53587 | 60780.902 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2902874 | 7.89912 | 63710.710 | 95.16 |
| ^1A2 | 2 | 0.5529090 | 15.04542 | 121349.501 | 94.37 |
| ^1A2 | 3 | 0.5733175 | 15.60076 | 125828.641 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2914620 | 7.93108 | 63968.518 | 99.04 |
| ^3A2 | 2 | 0.5546518 | 15.09284 | 121732.007 | 99.09 |
| ^3A2 | 3 | 0.5719852 | 15.56451 | 125536.242 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8798331508
2 ^1A1 -7.7934303444
3 ^1A1 -7.7783280350
1 ^3A1 -7.9003083502
2 ^3A1 -7.8088020656
3 ^3A1 -7.7893088984
1 ^1B1 -7.8439615491
2 ^1B1 -7.7670238153
3 ^1B1 -7.7198961016
1 ^3B1 -7.8574043117
2 ^3B1 -7.7713547246
3 ^3B1 -7.7357449089
1 ^1B2 -7.8439615491
2 ^1B2 -7.7670238153
3 ^1B2 -7.7198961016
1 ^3B2 -7.8574043117
2 ^3B2 -7.7713547246
3 ^3B2 -7.7357449089
1 ^1A2 -7.7223957200
2 ^1A2 -7.4597740629
3 ^1A2 -7.4393655991
1 ^3A2 -7.7212210615
2 ^3A2 -7.4580312378
3 ^3A2 -7.4406978660
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0126830758
Total CCSD energy: -8.0206416811
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1233654 | 3.35694 | 27075.570 | 89.36 |
| ^1A1 | 2 | 0.2121432 | 5.77271 | 46560.040 | 91.01 |
| ^1A1 | 3 | 0.2278051 | 6.19889 | 49997.436 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1088542 | 2.96207 | 23890.744 | 98.61 |
| ^3A1 | 2 | 0.1995408 | 5.42978 | 43794.153 | 98.15 |
| ^3A1 | 3 | 0.2185034 | 5.94578 | 47955.949 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 |
| ^1B1 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 |
| ^1B1 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 |
| ^3B1 | 2 | 0.2352663 | 6.40192 | 51634.974 | 97.62 |
| ^3B1 | 3 | 0.2701584 | 7.35139 | 59292.923 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 |
| ^1B2 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 |
| ^1B2 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 |
| ^3B2 | 2 | 0.2352663 | 6.40192 | 51634.974 | 97.62 |
| ^3B2 | 3 | 0.2701584 | 7.35139 | 59292.923 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2827094 | 7.69291 | 62047.540 | 90.20 |
| ^1A2 | 2 | 0.5297668 | 14.41569 | 116270.366 | 44.61 |
| ^1A2 | 3 | 0.5530894 | 15.05033 | 121389.098 | 72.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2825737 | 7.68922 | 62017.766 | 97.51 |
| ^3A2 | 2 | 0.5447142 | 14.82243 | 119550.953 | 97.41 |
| ^3A2 | 3 | 0.5629549 | 15.31878 | 123554.327 | 97.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8972763038
2 ^1A1 -7.8084985295
3 ^1A1 -7.7928365998
1 ^3A1 -7.9117874411
2 ^3A1 -7.8211008367
3 ^3A1 -7.8021382962
1 ^1B1 -7.8611392732
2 ^1B1 -7.7819305372
3 ^1B1 -7.7364785884
1 ^3B1 -7.8723429106
2 ^3B1 -7.7853754249
3 ^3B1 -7.7504832418
1 ^1B2 -7.8611392732
2 ^1B2 -7.7819305372
3 ^1B2 -7.7364785884
1 ^3B2 -7.8723429106
2 ^3B2 -7.7853754249
3 ^3B2 -7.7504832418
1 ^1A2 -7.7379322846
2 ^1A2 -7.4908749076
3 ^1A2 -7.4675522481
1 ^3A2 -7.7380679464
2 ^3A2 -7.4759274538
3 ^3A2 -7.4576867396
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0206416811
Total CC3 energy: -8.0206416798
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1233654 | 3.35694 | 27075.571 | 89.36 |
| ^1A1 | 2 | 0.2121432 | 5.77271 | 46560.040 | 91.01 |
| ^1A1 | 3 | 0.2278051 | 6.19889 | 49997.436 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1088542 | 2.96207 | 23890.744 | 98.61 |
| ^3A1 | 2 | 0.1995408 | 5.42978 | 43794.153 | 98.15 |
| ^3A1 | 3 | 0.2185034 | 5.94578 | 47955.950 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 |
| ^1B1 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 |
| ^1B1 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 |
| ^3B1 | 2 | 0.2352663 | 6.40192 | 51634.975 | 97.62 |
| ^3B1 | 3 | 0.2701584 | 7.35139 | 59292.924 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 |
| ^1B2 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 |
| ^1B2 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 |
| ^3B2 | 2 | 0.2352663 | 6.40192 | 51634.975 | 97.62 |
| ^3B2 | 3 | 0.2701584 | 7.35139 | 59292.924 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2827094 | 7.69291 | 62047.540 | 90.20 |
| ^1A2 | 2 | 0.5297668 | 14.41569 | 116270.366 | 44.61 |
| ^1A2 | 3 | 0.5530894 | 15.05033 | 121389.098 | 72.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2825737 | 7.68922 | 62017.766 | 97.51 |
| ^3A2 | 2 | 0.5447142 | 14.82243 | 119550.954 | 97.41 |
| ^3A2 | 3 | 0.5629549 | 15.31878 | 123554.328 | 97.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8972762989
2 ^1A1 -7.8084985270
3 ^1A1 -7.7928365966
1 ^3A1 -7.9117874412
2 ^3A1 -7.8211008335
3 ^3A1 -7.8021382919
1 ^1B1 -7.8611392715
2 ^1B1 -7.7819305356
3 ^1B1 -7.7364785869
1 ^3B1 -7.8723429071
2 ^3B1 -7.7853754204
3 ^3B1 -7.7504832375
1 ^1B2 -7.8611392715
2 ^1B2 -7.7819305356
3 ^1B2 -7.7364785869
1 ^3B2 -7.8723429071
2 ^3B2 -7.7853754204
3 ^3B2 -7.7504832375
1 ^1A2 -7.7379322830
2 ^1A2 -7.4908749072
3 ^1A2 -7.4675522468
1 ^3A2 -7.7380679419
2 ^3A2 -7.4759274493
3 ^3A2 -7.4576867350
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 810.817 214.026
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare109
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 35 seconds
Total wall time used in DALTON: 3 minutes 35 seconds
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare109
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