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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-31.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 07:40:53 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 -0.38937234 Isotope 1
1 : 0.00000000 0.00000000 2.71062766 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 -0.3893723446
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.371477 0.000000 1.000000 0.000000
IC 2.371477 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213107.26 MHz ( 7.108493 cm-1)
@ Nuclear repulsion energy : 0.967741935484 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 1.54251062 3.92067068 13.07794967
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.27 seconds
Total CPU time used in HERMIT: 1.43 seconds
Total wall time used in HERMIT: 0.37 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
-2.482649 -0.579802 -0.170265 -0.071283
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 07:40:53 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.78 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -7.93644204657 7.50D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.964267
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98339822739 1.56D-01 -4.70D-02 2 0 0 0
Virial theorem: -V/T = 1.995543
@ MULPOP Li 0.43; H -0.43;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98696656928 2.41D-02 -3.57D-03 2 0 0 0
Virial theorem: -V/T = 2.001232
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98709583045 3.56D-03 -1.29D-04 2 0 0 0
Virial theorem: -V/T = 2.001714
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 5 -7.98710060790 7.84D-04 -4.78D-06 2 0 0 0
Virial theorem: -V/T = 2.001654
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.98710094795 1.80D-04 -3.40D-07 2 0 0 0
Virial theorem: -V/T = 2.001637
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.98710096752 3.81D-05 -1.96D-08 2 0 0 0
Virial theorem: -V/T = 2.001633
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.98710096836 2.77D-06 -8.39D-10 2 0 0 0
Virial theorem: -V/T = 2.001632
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.98710096836 2.75D-07 -2.77D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.987100968361 2.75D-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 -2.44930716 -0.29922167 -0.00538980 0.05201170 0.05763227
0.14145164 0.16667795 0.17569841 0.22494956 0.32783945
0.39348197 0.41116979 0.45498574 0.50571645 0.55234511
0.65901063 0.74523125 0.81300338 0.96349374 0.99056469
1.23756712 1.23780297
2 B1 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
3 B2 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
4 A2 0.16667795 0.45498574 0.50571645 0.99056469 1.23756712
1.23780297 1.35427555 1.96771559 2.56742458 6.33695473
8.52483314
E(LUMO) : -0.00538980 au (symmetry 1)
- E(HOMO) : -0.29922167 au (symmetry 1)
------------------------------------------
gap : 0.29383187 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.174 0.295
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.987100968361
@ Nuclear repulsion: 0.967741935484
@ Electronic energy: -8.954842903845
@ Final gradient norm: 0.000000274821
Date and time (Linux) : Sat Jan 18 07:40:54 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0025 -0.0057 -0.0071 0.0571 -0.0042 -0.0393 -0.0000
2 Li :s 0.0093 0.1765 -0.1011 -0.0220 -0.0604 -0.0611 -0.0000
3 Li :s 0.0246 0.0479 -8.5237 36.2474 1.4067 -24.8591 -0.0000
4 Li :s -0.0063 0.3996 15.0025 -64.6025 -2.1416 43.0178 0.0000
5 Li :s 0.0004 0.0289 -2.2488 6.7442 -0.1384 -3.1551 -0.0000
6 Li :pz -0.0214 0.0615 0.0327 0.0256 0.0364 0.0126 -0.0000
7 Li :pz 0.0364 0.1358 0.0821 0.0372 -0.0094 -0.1995 -0.0000
8 Li :pz 0.0026 0.0663 0.0341 0.4045 1.6311 0.9539 0.0000
9 Li :pz -0.0007 0.0085 0.4855 -0.0358 -1.5987 -0.5809 -0.0000
10 Li :dxx -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 -0.4004
11 Li :dyy -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 0.4004
12 Li :dzz -0.0019 0.0099 -0.0059 -0.0965 0.1085 -0.2899 -0.0000
13 Li :dxx -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 1.7954
14 Li :dyy -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 -1.7954
15 Li :dzz -0.0069 -0.0045 0.0034 0.4704 -0.3819 1.3189 0.0000
16 Li :dxx 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 -0.9006
17 Li :dyy 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 0.9006
18 Li :dzz 0.0003 -0.0213 -1.7114 6.9927 0.5096 -5.7953 -0.0000
19 Li :fxxz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 -0.0139
20 Li :fyyz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 0.0139
21 Li :fzzz -0.0033 0.0037 -0.0024 0.0047 0.0257 0.0163 0.0000
22 Li :fxxz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 0.0434
23 Li :fyyz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 -0.0434
24 Li :fzzz -0.0034 -0.0013 0.0036 -0.0048 -0.0347 -0.0458 -0.0000
25 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 -0.1368
26 Li :g500 0.0006 0.0001 0.0132 -0.0155 -0.0309 0.1201 0.0000
27 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 -0.1365
28 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 0.1368
29 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 0.1365
30 Li :g500 0.0002 0.0017 -0.0051 -0.0205 0.0355 -0.1092 -0.0000
31 H :s 0.0061 0.7641 0.1221 0.0086 0.1466 -0.1811 0.0000
32 H :s -0.0007 -0.0311 -0.0013 -0.0029 -0.0182 0.0491 0.0000
33 H :s 0.0048 -0.1222 -0.0112 0.0022 -0.0254 -0.1612 -0.0000
34 H :s -0.0000 0.0401 0.0987 -0.0297 -0.5470 0.4511 0.0000
35 H :pz 0.0012 0.0005 0.0043 -0.0024 -0.0089 0.0235 -0.0000
36 H :pz -0.0050 -0.0091 -0.0161 0.0103 0.0298 -0.0886 0.0000
37 H :pz -0.0027 0.0011 -0.0053 0.0069 0.0633 0.0496 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0857 0.0301 -0.0336 -0.0065 0.0182
2 Li :s 0.3403 0.0217 -0.0413 0.1564 0.2784
3 Li :s 62.0780 3.8583 -26.2106 -49.7940 -48.4483
4 Li :s -106.2960 -10.7590 40.0492 88.9946 83.3080
5 Li :s 6.9957 0.9175 -1.9349 -4.3988 -3.9693
6 Li :pz -0.0242 0.0474 -0.0919 -0.0135 0.0078
7 Li :pz -0.2980 -0.0424 -2.1416 0.7408 -0.1572
8 Li :pz 0.7334 -4.6224 -1.3356 1.1885 -1.1447
9 Li :pz -0.2838 1.1725 -0.1432 -0.0969 0.2473
10 Li :dxx -0.0135 0.1512 0.0775 0.1359 -0.4780
11 Li :dyy -0.0135 0.1512 0.0775 0.1359 -0.4780
12 Li :dzz -0.1772 -0.3875 -0.2685 -0.6979 0.4419
13 Li :dxx 0.1271 -0.6808 -0.3943 -0.7604 2.1479
14 Li :dyy 0.1271 -0.6808 -0.3943 -0.7604 2.1479
15 Li :dzz 0.9587 1.4345 1.2361 3.2717 -2.3228
16 Li :dxx 12.4432 1.4567 -4.8081 -10.7764 -10.8121
17 Li :dyy 12.4432 1.4567 -4.8081 -10.7764 -10.8121
18 Li :dzz 12.0642 -0.5991 -6.8232 -10.9550 -10.0907
19 Li :fxxz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
20 Li :fyyz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
21 Li :fzzz 0.0221 -0.0548 0.0626 -0.0254 -0.0277
22 Li :fxxz -0.0645 0.1588 -0.1448 0.0239 0.0820
23 Li :fyyz -0.0645 0.1588 -0.1448 0.0239 0.0820
24 Li :fzzz -0.0388 0.0370 -0.2384 0.0493 0.0740
25 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
26 Li :g500 0.0289 0.1072 0.0413 0.0848 -0.3449
27 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
28 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
29 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
30 Li :g500 -0.0436 -0.1269 -0.1059 -0.2563 0.1561
31 H :s -0.0367 0.3983 0.3024 0.1284 -0.1550
32 H :s 0.0040 0.0884 0.1199 -0.0038 0.0095
33 H :s -0.0637 -0.5271 -0.9684 0.4284 -0.2287
34 H :s -0.1841 5.2237 6.9106 -3.5781 1.6297
35 H :pz -0.0060 -0.0613 -0.1609 0.1824 -0.0788
36 H :pz 0.0180 0.2271 0.6170 -0.6897 0.2849
37 H :pz 0.0378 -0.3811 -0.3453 0.3373 -0.2275
41 H :dxx -0.0002 0.0429 0.0606 -0.0249 0.0148
42 H :dyy -0.0002 0.0429 0.0606 -0.0249 0.0148
43 H :dzz -0.0056 0.0553 0.0480 -0.0389 0.0317
44 H :fxxz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
45 H :fyyz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
46 H :fzzz -0.0023 -0.0220 -0.0611 0.0707 -0.0298
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
2 Li :px 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
3 Li :px -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
4 Li :px 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
5 Li :dxz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
6 Li :dxz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
7 Li :dxz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
10 Li :fxzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
11 Li :fxxx 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
12 Li :fxyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
13 Li :fxzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 -0.0000 -0.3332
17 H :px -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
18 H :px 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
19 H :px 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
21 H :dxz -0.0019 0.0001 -0.0082 0.0071 0.0046 -0.0000 -0.0249
22 H :fxxx -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
23 H :fxyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
24 H :fxzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
Orbital 8 9 10
1 Li :px -0.3412 -0.0042 -0.0495
2 Li :px 0.1846 -0.5435 -0.3787
3 Li :px -2.3636 0.1752 -0.0354
4 Li :px 0.6403 -0.0349 0.0084
5 Li :dxz 0.1409 1.4777 -2.7811
6 Li :dxz -0.3172 -6.3685 10.0635
7 Li :dxz 0.0225 0.5876 -1.3359
8 Li :fxxx -0.1723 -0.0013 -0.0107
9 Li :fxyy -0.1723 -0.0013 -0.0107
10 Li :fxzz -0.1847 -0.0060 0.1037
11 Li :fxxx 0.4781 0.0800 0.0762
12 Li :fxyy 0.4781 0.0800 0.0762
13 Li :fxzz 0.5136 -0.6207 -0.2297
14 Li :g500 0.0367 0.4796 -0.9743
15 Li :g500 0.0367 0.4796 -0.9743
16 Li :g500 0.0382 0.5013 -0.9780
17 H :px -0.0223 0.9944 0.3288
18 H :px 0.0854 -3.6606 -1.2182
19 H :px -0.0604 2.6560 0.9260
21 H :dxz -0.0090 -0.0003 -0.0244
22 H :fxxx -0.0086 0.3682 0.1234
23 H :fxyy -0.0086 0.3682 0.1234
24 H :fxzz -0.0071 0.3705 0.1208
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
2 Li :py 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
3 Li :py -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
4 Li :py 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
5 Li :dyz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
6 Li :dyz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
7 Li :dyz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
10 Li :fyzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
11 Li :fxxy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
12 Li :fyyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
13 Li :fyzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 0.0000 -0.3332
17 H :py -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
18 H :py 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
19 H :py 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
21 H :dyz -0.0019 0.0001 -0.0082 0.0071 0.0046 0.0000 -0.0249
22 H :fxxy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
23 H :fyyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
24 H :fyzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
Orbital 8 9 10
1 Li :py -0.3412 -0.0042 -0.0495
2 Li :py 0.1846 -0.5435 -0.3787
3 Li :py -2.3636 0.1752 -0.0354
4 Li :py 0.6403 -0.0349 0.0084
5 Li :dyz 0.1409 1.4777 -2.7811
6 Li :dyz -0.3172 -6.3685 10.0635
7 Li :dyz 0.0225 0.5876 -1.3359
8 Li :fxxy -0.1723 -0.0013 -0.0107
9 Li :fyyy -0.1723 -0.0013 -0.0107
10 Li :fyzz -0.1847 -0.0060 0.1037
11 Li :fxxy 0.4781 0.0800 0.0762
12 Li :fyyy 0.4781 0.0800 0.0762
13 Li :fyzz 0.5136 -0.6207 -0.2297
14 Li :g500 0.0367 0.4796 -0.9743
15 Li :g500 0.0367 0.4796 -0.9743
16 Li :g500 0.0382 0.5013 -0.9780
17 H :py -0.0223 0.9944 0.3288
18 H :py 0.0854 -3.6606 -1.2182
19 H :py -0.0604 2.6560 0.9260
21 H :dyz -0.0090 -0.0003 -0.0244
22 H :fxxy -0.0086 0.3682 0.1234
23 H :fyyy -0.0086 0.3682 0.1234
24 H :fyzz -0.0071 0.3705 0.1208
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8008 -1.6840 -0.7968 3.0955 0.0000 -0.0914 0.2374
2 Li :dxy 3.5909 7.8002 3.7590 -11.5142 -0.0000 0.3568 -0.8589
3 Li :dxy -1.8013 -1.6665 -0.7341 1.4464 0.0000 -0.0406 0.0907
4 Li :fxyz -0.0279 0.1544 -0.3659 -0.1458 0.0000 -0.4246 1.5277
5 Li :fxyz 0.0868 -0.5825 1.1437 0.0828 -0.0000 0.3223 -0.9788
6 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 0.2887 -0.1400 0.0559
7 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 -0.2887 -0.1400 0.0559
8 Li :g500 -0.2730 -0.5784 -0.3060 1.0792 -0.0000 0.6072 0.2505
10 H :dxy -0.0014 0.0051 -0.0055 -0.0020 -0.0000 -0.0364 0.0265
11 H :fxyz -0.0004 0.0007 -0.0036 0.0007 -0.0000 0.0157 0.0104
Orbital 8 9 10
1 Li :dxy -0.8272 -0.0566 0.1055
2 Li :dxy 9.9416 0.2200 -0.2914
3 Li :dxy -0.9608 -0.0105 0.0299
4 Li :fxyz 0.0039 -0.3154 0.1890
5 Li :fxyz -0.0074 -0.0273 -0.1009
6 Li :g500 -1.0976 0.0068 0.0174
7 Li :g500 -1.0976 0.0068 0.0174
8 Li :g500 -1.1012 -0.3328 0.1023
9 H :dxy -0.0008 -0.1533 -0.0502
10 H :dxy 0.0074 1.2419 -0.0700
11 H :fxyz -0.0033 0.0095 1.0124
Total CPU time used in SIRIUS : 1.23 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 18 07:40:54 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0448743986366988
Iter. 1: Coupled cluster CC2 energy : -8.0448704271609284
Iter. 2: Coupled cluster CC2 energy : -8.0450034815161651
Iter. 3: Coupled cluster CC2 energy : -8.0450099675237681
Iter. 4: Coupled cluster CC2 energy : -8.0450059131054523
Iter. 5: Coupled cluster CC2 energy : -8.0450070512282679
Iter. 6: Coupled cluster CC2 energy : -8.0450071828774909
Iter. 7: Coupled cluster CC2 energy : -8.0450071189907550
Iter. 8: Coupled cluster CC2 energy : -8.0450071230648472
CC2 energy converged to within 0.10D-07 is -8.045007123065
Final 2-norm of the CC vector function: 6.13184621D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total MP2 energy: -8.0448743986
Total CC2 energy: -8.0450071231
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1400105077 3.8098797198
2 0.2264094479 6.1609144752
3 0.2421078890 6.5880907866
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904996615315472
@@ 1 2 -7.818597675179128
@@ 1 3 -7.802899234112170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6000 %
Double Excitation Contribution : 4.4000 %
||T1||/||T2|| : 4.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.862729 |
| 1 1 | 2 2 | 46 | | 0.346665 |
| 1 1 | 3 2 | 47 | | 0.244301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.083907 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.047247 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.100782 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060654 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.062649 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.049378 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6586 %
Double Excitation Contribution : 4.3414 %
||T1||/||T2|| : 4.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.223528 |
| 1 1 | 2 2 | 46 | | 0.796126 |
| 1 1 | 3 2 | 47 | | -0.459510 |
| 1 1 | 6 2 | 50 | | -0.213414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.072741 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.056822 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083866 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.054512 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.071241 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.056223 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.042044 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.041882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0976 %
Double Excitation Contribution : 3.9024 %
||T1||/||T2|| : 4.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.399360 |
| 1 1 | 2 2 | 46 | | 0.328207 |
| 1 1 | 3 2 | 47 | | 0.803867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.049205 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079760 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.060284 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.071631 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039509
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210847901 3.2948847462
2 0.2110190622 5.7421207765
3 0.2341493033 6.3715266536
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.923922332934050
@@ 1 2 -7.833988060890102
@@ 1 3 -7.810857819802345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4679 %
Double Excitation Contribution (+/-): 0.0059 % / 0.5262 %
||T1||/||T2|| : 13.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.818727 |
| 1 1 | 2 2 | 46 | | 0.291685 |
| 1 1 | 3 2 | 47 | | 0.370002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.022689 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025997 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025863 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.023785 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019806 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2646 %
Double Excitation Contribution (+/-): 0.0021 % / 0.7333 %
||T1||/||T2|| : 11.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.612184 |
| 1 1 | 3 2 | 47 | | 0.645462 |
| 1 1 | 4 2 | 48 | | -0.221430 |
| 1 1 | 7 2 | 51 | | 0.267962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023814 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032886 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027602 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.023103 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024552 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.021550 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.020480 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.021372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8785 %
Double Excitation Contribution (+/-): 0.0031 % / 1.1185 %
||T1||/||T2|| : 9.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.540978 |
| 1 1 | 2 2 | 46 | | 0.596616 |
| 1 1 | 3 2 | 47 | | 0.408177 |
| 1 1 | 4 2 | 48 | | -0.234094 |
| 1 1 | 6 2 | 50 | | -0.287580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.030075 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.053644 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032414 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.029357 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022016 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027508 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.021690 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.023868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021181
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761535736 4.7933825724
2 0.2536461378 6.9020625100
3 0.3007508743 8.1838475908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868853549420632
@@ 2 2 -7.791360985230623
@@ 2 3 -7.744256248809717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1478 %
Double Excitation Contribution : 4.8522 %
||T1||/||T2|| : 4.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.781206 |
| 2 1 | 2 2 | 26 | | 0.531485 |
| 2 1 | 3 2 | 27 | | -0.196839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080209 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.078914 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066196 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061640 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.052146 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.056147 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049014 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3736 %
Double Excitation Contribution : 4.6264 %
||T1||/||T2|| : 4.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.572036 |
| 2 1 | 2 2 | 26 | | 0.748411 |
| 2 1 | 4 2 | 28 | | -0.240399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059129 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.066033 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.044546 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056301 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043953 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070204 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.071629 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.058251 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.057245 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8482 %
Double Excitation Contribution : 4.1518 %
||T1||/||T2|| : 4.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.949096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.068579 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081989 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065670 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086070 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.064242 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.046714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608875817 4.3779737990
2 0.2485123056 6.7623638274
3 0.2861314391 7.7860325229
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.884119541410541
@@ 2 2 -7.796494817508659
@@ 2 3 -7.758875684001082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3811 %
Double Excitation Contribution (+/-): 0.0045 % / 0.6144 %
||T1||/||T2|| : 12.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.710771 |
| 2 1 | 2 2 | 26 | | 0.574354 |
| 2 1 | 3 2 | 27 | | -0.327737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.025821 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028324 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021762 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.025016 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020895 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.015742 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.017008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9331 %
Double Excitation Contribution (+/-): 0.0032 % / 1.0637 %
||T1||/||T2|| : 9.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.685834 |
| 2 1 | 2 2 | 26 | | -0.628615 |
| 2 1 | 3 2 | 27 | | 0.232631 |
| 2 1 | 4 2 | 28 | | 0.233085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035487 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039097 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028887 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033574 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027936 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027127 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027931 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.021383 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1585 %
Double Excitation Contribution (+/-): 0.0030 % / 0.8385 %
||T1||/||T2|| : 10.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.403405 |
| 2 1 | 3 2 | 27 | | 0.878321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018961 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.022246 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018746 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020750 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035062 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.034145 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025974 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.025951 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761535736 4.7933825724
2 0.2536461378 6.9020625100
3 0.3007508743 8.1838475908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868853549420628
@@ 3 2 -7.791360985230624
@@ 3 3 -7.744256248809724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1478 %
Double Excitation Contribution : 4.8522 %
||T1||/||T2|| : 4.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.781206 |
| 3 1 | 2 2 | 26 | | 0.531485 |
| 3 1 | 3 2 | 27 | | -0.196839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080209 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.078914 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066196 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061640 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.052146 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.056147 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049014 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3736 %
Double Excitation Contribution : 4.6264 %
||T1||/||T2|| : 4.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.572036 |
| 3 1 | 2 2 | 26 | | 0.748411 |
| 3 1 | 4 2 | 28 | | -0.240399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059129 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.066033 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.044546 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056301 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043953 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070204 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.071629 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.058251 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.057245 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8482 %
Double Excitation Contribution : 4.1518 %
||T1||/||T2|| : 4.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.949096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.068579 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081989 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065670 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086070 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.064242 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.046714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608875817 4.3779737990
2 0.2485123056 6.7623638274
3 0.2861314391 7.7860325229
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.884119541410541
@@ 3 2 -7.796494817508659
@@ 3 3 -7.758875684001094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3811 %
Double Excitation Contribution (+/-): 0.0045 % / 0.6144 %
||T1||/||T2|| : 12.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.710771 |
| 3 1 | 2 2 | 26 | | 0.574354 |
| 3 1 | 3 2 | 27 | | -0.327737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.025821 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028324 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021762 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.025016 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020895 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.015742 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.017008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9331 %
Double Excitation Contribution (+/-): 0.0032 % / 1.0637 %
||T1||/||T2|| : 9.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.685834 |
| 3 1 | 2 2 | 26 | | -0.628615 |
| 3 1 | 3 2 | 27 | | 0.232631 |
| 3 1 | 4 2 | 28 | | 0.233085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035487 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039097 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028887 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033574 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027936 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027127 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027931 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.021383 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1585 %
Double Excitation Contribution (+/-): 0.0030 % / 0.8385 %
||T1||/||T2|| : 10.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.403405 |
| 3 1 | 3 2 | 27 | | 0.878321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018961 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.022246 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018746 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020750 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035062 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.034145 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025974 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.025951 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984708607 8.1218052667
2 0.5603146959 15.2469384683
3 0.5812402712 15.8163523384
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.746536262337265
@@ 4 2 -7.484692427176146
@@ 4 3 -7.463766851845762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3774 %
Double Excitation Contribution : 4.6226 %
||T1||/||T2|| : 4.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.967456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.090377 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092175 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.079692 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.075005 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.064451 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.043000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6927 %
Double Excitation Contribution : 5.3073 %
||T1||/||T2|| : 4.2240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.809469 |
| 4 1 | 3 2 | 14 | | 0.519865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.049410 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.072791 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.071713 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.062005 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056291 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.047798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2091 %
Double Excitation Contribution : 4.7909 %
||T1||/||T2|| : 4.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.533096 |
| 4 1 | 3 2 | 14 | | -0.813274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.050985 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.054844 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051837 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.055147 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.058899 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.053637 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.057583 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.046581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043776
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995022609 8.1498710932
2 0.5613573999 15.2753118866
3 0.5798062776 15.7773313859
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.745504862161033
@@ 4 2 -7.483649723208740
@@ 4 3 -7.465200845511237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.0026 % / 0.9150 %
||T1||/||T2|| : 10.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.985193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.040382 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042747 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033775 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037039 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.030895 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022761 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.022291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1441 %
Double Excitation Contribution (+/-): 0.0034 % / 0.8525 %
||T1||/||T2|| : 10.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.753469 |
| 4 1 | 3 2 | 14 | | 0.633145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030636 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.030912 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.026439 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025146 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.021076 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.018743 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1422 %
Double Excitation Contribution (+/-): 0.0033 % / 0.8546 %
||T1||/||T2|| : 10.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.639904 |
| 4 1 | 3 2 | 14 | | 0.758644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028456 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.028660 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023707 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.023404 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019472 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025979 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.026582 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.021316 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.022111 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018524
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0450071230648472
Iter. 1: Coupled cluster CCSD energy : -8.0534761620684598
Iter. 2: Coupled cluster CCSD energy : -8.0568303198056039
Iter. 3: Coupled cluster CCSD energy : -8.0568635008466440
Iter. 4: Coupled cluster CCSD energy : -8.0568307440037028
Iter. 5: Coupled cluster CCSD energy : -8.0568669793146768
Iter. 6: Coupled cluster CCSD energy : -8.0568789356445745
Iter. 7: Coupled cluster CCSD energy : -8.0568764501055838
Iter. 8: Coupled cluster CCSD energy : -8.0568770731388053
Iter. 9: Coupled cluster CCSD energy : -8.0568771309836116
Iter. 10: Coupled cluster CCSD energy : -8.0568771228623426
CCSD energy converged to within 0.10D-07 is -8.056877122862
Final 2-norm of the CC vector function: 3.48913972D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0450071231
Total CCSD energy: -8.0568771229
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310108016 3.5649852581
2 0.2196303772 5.9764465775
3 0.2361242041 6.4252664386
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.925866321257764
@@ 1 2 -7.837246745686069
@@ 1 3 -7.820752918778951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3845 %
Double Excitation Contribution : 9.6155 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.832603 |
| 1 1 | 2 2 | 46 | | 0.340240 |
| 1 1 | 3 2 | 47 | | 0.248323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.096412 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.132047 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095155 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099543 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076134 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079161 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190142
Printed all double excitations greater than 0.062018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3270 %
Double Excitation Contribution : 8.6730 %
||T1||/||T2|| : 3.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.194389 |
| 1 1 | 2 2 | 46 | | 0.761354 |
| 1 1 | 3 2 | 47 | | -0.482292 |
| 1 1 | 6 2 | 50 | | -0.209313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.083240 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.076784 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090620 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075324 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.094831 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080824 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063060 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.065898 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060087 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191130
Printed all double excitations greater than 0.058900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1000 %
Double Excitation Contribution : 7.9000 %
||T1||/||T2|| : 3.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.421757 |
| 1 1 | 2 2 | 46 | | 0.347088 |
| 1 1 | 3 2 | 47 | | 0.755906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094030 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083939 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.104279 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076260 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066542 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056214
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172532714 3.1906238175
2 0.2068624706 5.6290141670
3 0.2294001475 6.2422955520
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.939623851480066
@@ 1 2 -7.850014652230902
@@ 1 3 -7.827476975343068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6723 %
Double Excitation Contribution (+/-): 0.0083 % / 1.3193 %
||T1||/||T2|| : 8.6209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823337 |
| 1 1 | 2 2 | 46 | | 0.306978 |
| 1 1 | 3 2 | 47 | | 0.353475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030606 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036390 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040676 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036895 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032186 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026199 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0024 % / 1.7028 %
||T1||/||T2|| : 7.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.625992 |
| 1 1 | 3 2 | 47 | | 0.642842 |
| 1 1 | 4 2 | 48 | | -0.216620 |
| 1 1 | 7 2 | 51 | | 0.257795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.033834 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039672 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042918 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033810 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040151 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034112 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026396 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8626 %
Double Excitation Contribution (+/-): 0.0038 % / 2.1336 %
||T1||/||T2|| : 6.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.533391 |
| 1 1 | 2 2 | 46 | | 0.566631 |
| 1 1 | 3 2 | 47 | | 0.451890 |
| 1 1 | 4 2 | 48 | | -0.229119 |
| 1 1 | 6 2 | 50 | | -0.282745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036028 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.060817 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040783 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040914 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031145 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030843 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029239
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674673113 4.5570173502
2 0.2472116957 6.7269724320
3 0.2925710846 7.9612641913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889409811569038
@@ 2 2 -7.809665427193210
@@ 2 3 -7.764306038280212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2111 %
Double Excitation Contribution : 9.7889 %
||T1||/||T2|| : 3.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.747691 |
| 2 1 | 2 2 | 26 | | 0.529147 |
| 2 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090829 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.096905 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084362 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091337 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075040 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066853 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069466 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069258 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069875 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189959
Printed all double excitations greater than 0.062574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1256 %
Double Excitation Contribution : 8.8744 %
||T1||/||T2|| : 3.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.580005 |
| 2 1 | 2 2 | 26 | | 0.712941 |
| 2 1 | 4 2 | 28 | | -0.240005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064078 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.074742 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.076792 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.065923 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083917 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.088431 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079106 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083023 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068875 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066662 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190919
Printed all double excitations greater than 0.059580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0552 %
Double Excitation Contribution : 8.9448 %
||T1||/||T2|| : 3.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.920269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.098146 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.116955 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097142 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125395 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098771 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070902 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.067874 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059816
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544356800 4.2024086241
2 0.2429665692 6.6114566643
3 0.2795373333 7.6065977765
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.902441442866834
@@ 2 2 -7.813910553674842
@@ 2 3 -7.777339789598223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1844 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8089 %
||T1||/||T2|| : 7.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707814 |
| 2 1 | 2 2 | 26 | | 0.576093 |
| 2 1 | 3 2 | 27 | | -0.315326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037564 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041257 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034615 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039870 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033142 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028931 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030521 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028764 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030856 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8231 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1727 %
||T1||/||T2|| : 6.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.679411 |
| 2 1 | 2 2 | 26 | | -0.633267 |
| 2 1 | 3 2 | 27 | | 0.208677 |
| 2 1 | 4 2 | 28 | | 0.241412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039249 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044392 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036139 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045281 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039046 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030052 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035152 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.037959 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031653 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9626 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0338 %
||T1||/||T2|| : 6.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.366717 |
| 2 1 | 3 2 | 27 | | 0.887218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050054 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050909 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040741 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045324 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041659 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033598 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028547
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674673113 4.5570173502
2 0.2472116957 6.7269724320
3 0.2925710846 7.9612641913
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889409811569038
@@ 3 2 -7.809665427193211
@@ 3 3 -7.764306038280212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2111 %
Double Excitation Contribution : 9.7889 %
||T1||/||T2|| : 3.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.747691 |
| 3 1 | 2 2 | 26 | | 0.529147 |
| 3 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090829 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.096905 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084362 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091337 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075040 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066853 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069466 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069258 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069875 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189959
Printed all double excitations greater than 0.062574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1256 %
Double Excitation Contribution : 8.8744 %
||T1||/||T2|| : 3.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.580005 |
| 3 1 | 2 2 | 26 | | 0.712941 |
| 3 1 | 4 2 | 28 | | -0.240005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064078 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.074742 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.076792 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.065923 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083917 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.088431 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079106 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083023 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068875 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066662 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190919
Printed all double excitations greater than 0.059580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0552 %
Double Excitation Contribution : 8.9448 %
||T1||/||T2|| : 3.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.920269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.098146 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.116955 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097142 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125395 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098771 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070902 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.067874 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059816
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544356800 4.2024086241
2 0.2429665692 6.6114566643
3 0.2795373333 7.6065977765
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.902441442866834
@@ 3 2 -7.813910553674845
@@ 3 3 -7.777339789598225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1844 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8089 %
||T1||/||T2|| : 7.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707814 |
| 3 1 | 2 2 | 26 | | 0.576093 |
| 3 1 | 3 2 | 27 | | -0.315326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037564 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041257 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034615 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039870 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033142 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028931 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030521 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028764 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030856 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8231 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1727 %
||T1||/||T2|| : 6.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.679411 |
| 3 1 | 2 2 | 26 | | -0.633267 |
| 3 1 | 3 2 | 27 | | 0.208677 |
| 3 1 | 4 2 | 28 | | 0.241412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039249 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044392 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036139 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045281 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039046 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030052 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035152 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.037959 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031653 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9626 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0338 %
||T1||/||T2|| : 6.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.366717 |
| 3 1 | 3 2 | 27 | | 0.887218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050054 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050909 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040741 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045324 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041659 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033598 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028547
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913616712 7.9283543782
2 0.5400039622 14.6942552891
3 0.5639203589 15.3450535493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.765515451694215
@@ 4 2 -7.516873160708755
@@ 4 3 -7.492956763982882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9565 %
Double Excitation Contribution : 9.0435 %
||T1||/||T2|| : 3.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.108901 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.118642 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101448 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114457 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095057 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080405 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067066 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190742
Printed all double excitations greater than 0.060145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8934 %
Double Excitation Contribution : 43.1066 %
||T1||/||T2|| : 1.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.423196 |
| 4 1 | 3 2 | 14 | | 0.609076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164256 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.181584 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.164599 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.181584 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.188035 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.184385 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.164599 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.184385 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.148206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.150855
Printed all double excitations greater than 0.131311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7091 %
Double Excitation Contribution : 25.2909 %
||T1||/||T2|| : 1.7187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.836366 |
| 4 1 | 3 2 | 14 | | -0.206871 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.138310 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.130207 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.130516 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.130207 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111257 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.130516 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111257 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.110090 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.107271 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.111147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.172869
Printed all double excitations greater than 0.100580
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911815355 7.9234526382
2 0.5522790792 15.0282782164
3 0.5711984271 15.5430998589
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.765695587330982
@@ 4 2 -7.504598043620382
@@ 4 3 -7.485678695799936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7301 %
Double Excitation Contribution (+/-): 0.0032 % / 2.2667 %
||T1||/||T2|| : 6.5616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.978106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.055589 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.060695 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051298 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.058751 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048784 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041781 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034402 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7018 %
Double Excitation Contribution (+/-): 0.0046 % / 2.2937 %
||T1||/||T2|| : 6.5201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.770392 |
| 4 1 | 3 2 | 14 | | 0.599670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044202 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.046859 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041538 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043433 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035191 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034739 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035992 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033098 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034396 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.030391 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7585 %
Double Excitation Contribution (+/-): 0.0040 % / 2.2374 %
||T1||/||T2|| : 6.6041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.604511 |
| 4 1 | 3 2 | 14 | | 0.778105 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035149 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037893 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033115 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035811 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.041875 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045295 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037609 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042872 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035486 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030569 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029943
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0568771228623426
Iter. 1: Coupled cluster CC3 energy : -8.0569767806152406
Iter. 2: Coupled cluster CC3 energy : -8.0569941733805930
Iter. 3: Coupled cluster CC3 energy : -8.0570025310070488
Iter. 4: Coupled cluster CC3 energy : -8.0570046197495522
Iter. 5: Coupled cluster CC3 energy : -8.0570045646214545
Iter. 6: Coupled cluster CC3 energy : -8.0570044403246754
Iter. 7: Coupled cluster CC3 energy : -8.0570044656658784
Iter. 8: Coupled cluster CC3 energy : -8.0570044878776290
Iter. 9: Coupled cluster CC3 energy : -8.0570044910621430
CC3 energy converged to within 0.10D-07 is -8.057004491062
Final 2-norm of the CC vector function: 2.48875019D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0568771229
Total CC3 energy: -8.0570044911
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.236124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307283995 3.5573007062
2 0.2196254549 5.9763126357
3 0.2360708214 6.4238138232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.926276091551669
@@ 1 2 -7.837379036157842
@@ 1 3 -7.820933669613251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1822 %
Double Excitation Contribution : 9.8178 %
||T1||/||T2|| : 3.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.831087 |
| 1 1 | 2 2 | 46 | | 0.340465 |
| 1 1 | 3 2 | 47 | | 0.248560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2441 %
Double Excitation Contribution : 8.7559 %
||T1||/||T2|| : 3.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.195107 |
| 1 1 | 2 2 | 46 | | 0.761124 |
| 1 1 | 3 2 | 47 | | -0.481424 |
| 1 1 | 6 2 | 50 | | -0.209519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9973 %
Double Excitation Contribution : 8.0027 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.422738 |
| 1 1 | 2 2 | 46 | | 0.345001 |
| 1 1 | 3 2 | 47 | | 0.755632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094831 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084502 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.105044 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076331 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067288 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056578
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= 0.236071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130728 3.557301
2 0.219625 5.976313
3 0.236071 6.423814
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 -7.820933668575937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1822 %
Double Excitation Contribution : 9.8178 %
||T1||/||T2|| : 3.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.831087 |
| 1 1 | 2 2 | 46 | | 0.340465 |
| 1 1 | 3 2 | 47 | | 0.248560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2441 %
Double Excitation Contribution : 8.7559 %
||T1||/||T2|| : 3.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.195107 |
| 1 1 | 2 2 | 46 | | 0.761124 |
| 1 1 | 3 2 | 47 | | -0.481424 |
| 1 1 | 6 2 | 50 | | -0.209519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9973 %
Double Excitation Contribution : 8.0027 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.422738 |
| 1 1 | 2 2 | 46 | | 0.345001 |
| 1 1 | 3 2 | 47 | | 0.755632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094831 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084502 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.105044 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076331 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067288 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056578
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= 0.219625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130729 3.557329
2 0.219626 5.976320
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 -7.837378783435828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1822 %
Double Excitation Contribution : 9.8178 %
||T1||/||T2|| : 3.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.831087 |
| 1 1 | 2 2 | 46 | | 0.340463 |
| 1 1 | 3 2 | 47 | | 0.248561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2441 %
Double Excitation Contribution : 8.7559 %
||T1||/||T2|| : 3.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.195106 |
| 1 1 | 2 2 | 46 | | 0.761124 |
| 1 1 | 3 2 | 47 | | -0.481424 |
| 1 1 | 6 2 | 50 | | -0.209519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130735 3.557476
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.926269631941055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1822 %
Double Excitation Contribution : 9.8178 %
||T1||/||T2|| : 3.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.831087 |
| 1 1 | 2 2 | 46 | | 0.340463 |
| 1 1 | 3 2 | 47 | | 0.248561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062667
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.229400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172270863 3.1899112846
2 0.2068922623 5.6298248405
3 0.2293985854 6.2422530445
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.939777404782276
@@ 1 2 -7.850112228726736
@@ 1 3 -7.827605905662928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
||T1||/||T2|| : 8.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823176 |
| 1 1 | 2 2 | 46 | | 0.307399 |
| 1 1 | 3 2 | 47 | | 0.353286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
||T1||/||T2|| : 7.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.626310 |
| 1 1 | 3 2 | 47 | | 0.642498 |
| 1 1 | 4 2 | 48 | | -0.216762 |
| 1 1 | 7 2 | 51 | | 0.257609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8350 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1610 %
||T1||/||T2|| : 6.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.533645 |
| 1 1 | 2 2 | 46 | | 0.566019 |
| 1 1 | 3 2 | 47 | | 0.452262 |
| 1 1 | 4 2 | 48 | | -0.228700 |
| 1 1 | 6 2 | 50 | | -0.282759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036548 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.061359 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040991 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041163 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031131 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.031004 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029428
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= 0.229399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117227 3.189911
2 0.206892 5.629825
3 0.229399 6.242253
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 -7.827605905695517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
||T1||/||T2|| : 8.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823176 |
| 1 1 | 2 2 | 46 | | 0.307399 |
| 1 1 | 3 2 | 47 | | 0.353286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
||T1||/||T2|| : 7.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.626310 |
| 1 1 | 3 2 | 47 | | 0.642498 |
| 1 1 | 4 2 | 48 | | -0.216762 |
| 1 1 | 7 2 | 51 | | 0.257609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8350 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1610 %
||T1||/||T2|| : 6.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.533645 |
| 1 1 | 2 2 | 46 | | 0.566019 |
| 1 1 | 3 2 | 47 | | 0.452262 |
| 1 1 | 4 2 | 48 | | -0.228700 |
| 1 1 | 6 2 | 50 | | -0.282759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036548 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.061359 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040991 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041163 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031131 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.031004 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029428
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= 0.206892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117227 3.189900
2 0.206892 5.629814
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 -7.850112627368659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
||T1||/||T2|| : 8.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823177 |
| 1 1 | 2 2 | 46 | | 0.307399 |
| 1 1 | 3 2 | 47 | | 0.353286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
||T1||/||T2|| : 7.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.626310 |
| 1 1 | 3 2 | 47 | | 0.642498 |
| 1 1 | 4 2 | 48 | | -0.216762 |
| 1 1 | 7 2 | 51 | | 0.257609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117225 3.189856
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.939779419773002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6498 %
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
||T1||/||T2|| : 8.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823177 |
| 1 1 | 2 2 | 46 | | 0.307399 |
| 1 1 | 3 2 | 47 | | 0.353286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.292571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673346388 4.5534071477
2 0.2471492746 6.7252738678
3 0.2925679961 7.9611801482
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889669852273776
@@ 2 2 -7.809855216483283
@@ 2 3 -7.764436495006082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.746375 |
| 2 1 | 2 2 | 26 | | 0.529501 |
| 2 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.580805 |
| 2 1 | 2 2 | 26 | | 0.711423 |
| 2 1 | 4 2 | 28 | | -0.240291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9628 %
Double Excitation Contribution : 9.0372 %
||T1||/||T2|| : 3.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060124
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= 0.292568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167335 4.553407
2 0.247149 6.725274
3 0.292568 7.961180
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 -7.764436494947550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.746375 |
| 2 1 | 2 2 | 26 | | 0.529501 |
| 2 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.580805 |
| 2 1 | 2 2 | 26 | | 0.711423 |
| 2 1 | 4 2 | 28 | | -0.240291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9628 %
Double Excitation Contribution : 9.0372 %
||T1||/||T2|| : 3.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060124
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= 0.247149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167337 4.553462
2 0.247151 6.725311
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.809853848740090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.746382 |
| 2 1 | 2 2 | 26 | | 0.529492 |
| 2 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.580796 |
| 2 1 | 2 2 | 26 | | 0.711429 |
| 2 1 | 4 2 | 28 | | -0.240292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064702 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075287 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077198 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066095 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084856 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079547 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167340 4.553556
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.889664395376162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.746382 |
| 2 1 | 2 2 | 26 | | 0.529492 |
| 2 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543962356 4.2013352877
2 0.2429540390 6.6111157017
3 0.2795371740 7.6065934427
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.902608255454081
@@ 2 2 -7.814050452021040
@@ 2 3 -7.777467317061922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707403 |
| 2 1 | 2 2 | 26 | | 0.576358 |
| 2 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.679724 |
| 2 1 | 2 2 | 26 | | -0.632940 |
| 2 1 | 3 2 | 27 | | 0.207827 |
| 2 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
||T1||/||T2|| : 6.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.365568 |
| 2 1 | 3 2 | 27 | | 0.887516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.279537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154396 4.201335
2 0.242954 6.611116
3 0.279537 7.606593
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 -7.777467317065126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707403 |
| 2 1 | 2 2 | 26 | | 0.576358 |
| 2 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.679724 |
| 2 1 | 2 2 | 26 | | -0.632940 |
| 2 1 | 3 2 | 27 | | 0.207827 |
| 2 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
||T1||/||T2|| : 6.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.365568 |
| 2 1 | 3 2 | 27 | | 0.887516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.242954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154396 4.201322
2 0.242953 6.611098
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.814051114112252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707405 |
| 2 1 | 2 2 | 26 | | 0.576356 |
| 2 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.679722 |
| 2 1 | 2 2 | 26 | | -0.632942 |
| 2 1 | 3 2 | 27 | | 0.207828 |
| 2 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154395 4.201292
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.902609859244021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707405 |
| 2 1 | 2 2 | 26 | | 0.576356 |
| 2 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.292571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673346388 4.5534071477
2 0.2471492746 6.7252738678
3 0.2925679961 7.9611801482
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889669852273776
@@ 3 2 -7.809855216483279
@@ 3 3 -7.764436495006096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.746375 |
| 3 1 | 2 2 | 26 | | 0.529501 |
| 3 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.580805 |
| 3 1 | 2 2 | 26 | | 0.711423 |
| 3 1 | 4 2 | 28 | | -0.240291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9628 %
Double Excitation Contribution : 9.0372 %
||T1||/||T2|| : 3.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060124
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= 0.292568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167335 4.553407
2 0.247149 6.725274
3 0.292568 7.961180
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 -7.764436494947560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.746375 |
| 3 1 | 2 2 | 26 | | 0.529501 |
| 3 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.580805 |
| 3 1 | 2 2 | 26 | | 0.711423 |
| 3 1 | 4 2 | 28 | | -0.240291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9628 %
Double Excitation Contribution : 9.0372 %
||T1||/||T2|| : 3.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060124
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= 0.247149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167337 4.553462
2 0.247151 6.725311
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.809853848740087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.746382 |
| 3 1 | 2 2 | 26 | | 0.529492 |
| 3 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0089 %
Double Excitation Contribution : 8.9911 %
||T1||/||T2|| : 3.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.580796 |
| 3 1 | 2 2 | 26 | | 0.711429 |
| 3 1 | 4 2 | 28 | | -0.240292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064702 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075287 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077198 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066095 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084856 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079547 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190797
Printed all double excitations greater than 0.059970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167340 4.553556
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.889664395376162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0678 %
Double Excitation Contribution : 9.9322 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.746382 |
| 3 1 | 2 2 | 26 | | 0.529492 |
| 3 1 | 3 2 | 27 | | -0.203425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189808
Printed all double excitations greater than 0.063031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543962356 4.2013352877
2 0.2429540390 6.6111157017
3 0.2795371740 7.6065934427
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.902608255454081
@@ 3 2 -7.814050452021039
@@ 3 3 -7.777467317061930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707403 |
| 3 1 | 2 2 | 26 | | 0.576358 |
| 3 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.679724 |
| 3 1 | 2 2 | 26 | | -0.632940 |
| 3 1 | 3 2 | 27 | | 0.207827 |
| 3 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
||T1||/||T2|| : 6.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.365568 |
| 3 1 | 3 2 | 27 | | 0.887516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.279537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154396 4.201335
2 0.242954 6.611116
3 0.279537 7.606593
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 -7.777467317065134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707403 |
| 3 1 | 2 2 | 26 | | 0.576358 |
| 3 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.679724 |
| 3 1 | 2 2 | 26 | | -0.632940 |
| 3 1 | 3 2 | 27 | | 0.207827 |
| 3 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
||T1||/||T2|| : 6.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.365568 |
| 3 1 | 3 2 | 27 | | 0.887516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.242954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154396 4.201322
2 0.242953 6.611098
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.814051114112251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707405 |
| 3 1 | 2 2 | 26 | | 0.576356 |
| 3 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7944 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.679722 |
| 3 1 | 2 2 | 26 | | -0.632942 |
| 3 1 | 3 2 | 27 | | 0.207828 |
| 3 1 | 4 2 | 28 | | 0.241611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154395 4.201292
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.902609859244021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
||T1||/||T2|| : 7.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707405 |
| 3 1 | 2 2 | 26 | | 0.576356 |
| 3 1 | 3 2 | 27 | | -0.315074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.563920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913496296 7.9280267109
2 0.5383580378 14.6494674104
3 0.5632028368 15.3255287795
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.765654861447535
@@ 4 2 -7.518646453215592
@@ 4 3 -7.493801654290972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8519 %
Double Excitation Contribution : 9.1481 %
||T1||/||T2|| : 3.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.943670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1049 %
Double Excitation Contribution : 47.8951 %
||T1||/||T2|| : 1.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.393928 |
| 4 1 | 3 2 | 14 | | 0.590057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178596 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196437 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175682 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196437 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201131 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175682 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9023
Printed all single excitations greater than 0.144367
Printed all double excitations greater than 0.138413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8174 %
Double Excitation Contribution : 26.1826 %
||T1||/||T2|| : 1.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.843369 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.145513 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.136314 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133205 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.136314 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111265 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133205 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111265 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105813 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.109830 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.113285 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.171834
Printed all double excitations greater than 0.102338
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= 0.563203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291350 7.928027
2 0.538358 14.649475
3 0.563203 15.325532
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 -7.493801528357020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8519 %
Double Excitation Contribution : 9.1481 %
||T1||/||T2|| : 3.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.943670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1052 %
Double Excitation Contribution : 47.8948 %
||T1||/||T2|| : 1.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.393933 |
| 4 1 | 3 2 | 14 | | 0.590056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178595 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196436 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175681 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196436 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201130 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175681 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9023
Printed all single excitations greater than 0.144368
Printed all double excitations greater than 0.138412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8171 %
Double Excitation Contribution : 26.1829 %
||T1||/||T2|| : 1.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.843366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.145514 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.136315 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133206 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.136315 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111266 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133206 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111266 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105814 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.109830 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.113285 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.171834
Printed all double excitations greater than 0.102338
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= 0.538358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291350 7.928043
2 0.538368 14.649736
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.518636594036225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8519 %
Double Excitation Contribution : 9.1481 %
||T1||/||T2|| : 3.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.943670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1052 %
Double Excitation Contribution : 47.8948 %
||T1||/||T2|| : 1.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.393933 |
| 4 1 | 3 2 | 14 | | 0.590056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178595 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196436 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175681 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196436 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201130 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175681 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9023
Printed all single excitations greater than 0.144368
Printed all double excitations greater than 0.138412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291356 7.928193
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.765648743482689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8570 %
Double Excitation Contribution : 9.1430 %
||T1||/||T2|| : 3.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.943697 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.109947 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119455 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101894 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114957 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095104 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081064 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067258 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190638
Printed all double excitations greater than 0.060475
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.571198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911931180 7.9237678125
2 0.5522481945 15.0274378000
3 0.5711790141 15.5425716061
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.765811373086708
@@ 4 2 -7.504756296555595
@@ 4 3 -7.485825476934420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
||T1||/||T2|| : 6.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6646 %
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
||T1||/||T2|| : 6.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.771709 |
| 4 1 | 3 2 | 14 | | 0.597650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7242 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2715 %
||T1||/||T2|| : 6.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.602213 |
| 4 1 | 3 2 | 14 | | 0.779664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035445 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038097 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033230 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035894 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.042341 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045707 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037864 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.043170 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035575 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030863 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030172
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= 0.571179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291193 7.923768
2 0.552248 15.027438
3 0.571179 15.542572
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 -7.485825477339272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
||T1||/||T2|| : 6.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6646 %
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
||T1||/||T2|| : 6.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.771709 |
| 4 1 | 3 2 | 14 | | 0.597650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7242 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2715 %
||T1||/||T2|| : 6.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.602213 |
| 4 1 | 3 2 | 14 | | 0.779664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035445 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038097 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033230 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035894 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.042341 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045707 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037864 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.043170 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035575 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030863 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030172
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= 0.552248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291193 7.923755
2 0.552248 15.027427
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 -7.504756683068126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
||T1||/||T2|| : 6.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6646 %
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
||T1||/||T2|| : 6.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.771709 |
| 4 1 | 3 2 | 14 | | 0.597650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291186 7.923587
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.765818035703284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
||T1||/||T2|| : 6.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9871009684
Total MP2 energy: -8.0448743986
Total CC2 energy: -8.0450071231
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1400105 | 3.80988 | 30728.754 | 95.60 |
| ^1A1 | 2 | 0.2264094 | 6.16091 | 49691.130 | 95.66 |
| ^1A1 | 3 | 0.2421079 | 6.58809 | 53136.539 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1210848 | 3.29488 | 26575.039 | 99.47 |
| ^3A1 | 2 | 0.2110191 | 5.74212 | 46313.330 | 99.26 |
| ^3A1 | 3 | 0.2341493 | 6.37153 | 51389.832 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1761536 | 4.79338 | 38661.240 | 95.15 |
| ^1B1 | 2 | 0.2536461 | 6.90206 | 55668.892 | 95.37 |
| ^1B1 | 3 | 0.3007509 | 8.18385 | 66007.187 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1608876 | 4.37797 | 35310.742 | 99.38 |
| ^3B1 | 2 | 0.2485123 | 6.76236 | 54542.146 | 98.93 |
| ^3B1 | 3 | 0.2861314 | 7.78603 | 62798.592 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1761536 | 4.79338 | 38661.240 | 95.15 |
| ^1B2 | 2 | 0.2536461 | 6.90206 | 55668.892 | 95.37 |
| ^1B2 | 3 | 0.3007509 | 8.18385 | 66007.187 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1608876 | 4.37797 | 35310.742 | 99.38 |
| ^3B2 | 2 | 0.2485123 | 6.76236 | 54542.146 | 98.93 |
| ^3B2 | 3 | 0.2861314 | 7.78603 | 62798.592 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2984709 | 8.12181 | 65506.782 | 95.38 |
| ^1A2 | 2 | 0.5603147 | 15.24694 | 122974.860 | 94.69 |
| ^1A2 | 3 | 0.5812403 | 15.81635 | 127567.493 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2995023 | 8.14987 | 65733.148 | 99.08 |
| ^3A2 | 2 | 0.5613574 | 15.27531 | 123203.707 | 99.14 |
| ^3A2 | 3 | 0.5798063 | 15.77733 | 127252.768 | 99.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9049966153
2 ^1A1 -7.8185976752
3 ^1A1 -7.8028992341
1 ^3A1 -7.9239223329
2 ^3A1 -7.8339880609
3 ^3A1 -7.8108578198
1 ^1B1 -7.8688535494
2 ^1B1 -7.7913609852
3 ^1B1 -7.7442562488
1 ^3B1 -7.8841195414
2 ^3B1 -7.7964948175
3 ^3B1 -7.7588756840
1 ^1B2 -7.8688535494
2 ^1B2 -7.7913609852
3 ^1B2 -7.7442562488
1 ^3B2 -7.8841195414
2 ^3B2 -7.7964948175
3 ^3B2 -7.7588756840
1 ^1A2 -7.7465362623
2 ^1A2 -7.4846924272
3 ^1A2 -7.4637668518
1 ^3A2 -7.7455048622
2 ^3A2 -7.4836497232
3 ^3A2 -7.4652008455
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0450071231
Total CCSD energy: -8.0568771229
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1310108 | 3.56499 | 28753.547 | 90.38 |
| ^1A1 | 2 | 0.2196304 | 5.97645 | 48203.296 | 91.33 |
| ^1A1 | 3 | 0.2361242 | 6.42527 | 51823.272 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1172533 | 3.19062 | 25734.118 | 98.67 |
| ^3A1 | 2 | 0.2068625 | 5.62901 | 45401.064 | 98.29 |
| ^3A1 | 3 | 0.2294001 | 6.24230 | 50347.512 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1674673 | 4.55702 | 36754.826 | 90.21 |
| ^1B1 | 2 | 0.2472117 | 6.72697 | 54256.695 | 91.13 |
| ^1B1 | 3 | 0.2925711 | 7.96126 | 64211.930 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1544357 | 4.20241 | 33894.714 | 98.18 |
| ^3B1 | 2 | 0.2429666 | 6.61146 | 53324.998 | 97.82 |
| ^3B1 | 3 | 0.2795373 | 7.60660 | 61351.353 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1674673 | 4.55702 | 36754.826 | 90.21 |
| ^1B2 | 2 | 0.2472117 | 6.72697 | 54256.695 | 91.13 |
| ^1B2 | 3 | 0.2925711 | 7.96126 | 64211.930 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1544357 | 4.20241 | 33894.714 | 98.18 |
| ^3B2 | 2 | 0.2429666 | 6.61146 | 53324.998 | 97.82 |
| ^3B2 | 3 | 0.2795373 | 7.60660 | 61351.353 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2913617 | 7.92835 | 63946.495 | 90.96 |
| ^1A2 | 2 | 0.5400040 | 14.69426 | 118517.169 | 56.89 |
| ^1A2 | 3 | 0.5639204 | 15.34505 | 123766.212 | 74.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2911815 | 7.92345 | 63906.960 | 97.73 |
| ^3A2 | 2 | 0.5522791 | 15.02828 | 121211.246 | 97.70 |
| ^3A2 | 3 | 0.5711984 | 15.54310 | 125363.563 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9258663213
2 ^1A1 -7.8372467457
3 ^1A1 -7.8207529188
1 ^3A1 -7.9396238515
2 ^3A1 -7.8500146522
3 ^3A1 -7.8274769753
1 ^1B1 -7.8894098116
2 ^1B1 -7.8096654272
3 ^1B1 -7.7643060383
1 ^3B1 -7.9024414429
2 ^3B1 -7.8139105537
3 ^3B1 -7.7773397896
1 ^1B2 -7.8894098116
2 ^1B2 -7.8096654272
3 ^1B2 -7.7643060383
1 ^3B2 -7.9024414429
2 ^3B2 -7.8139105537
3 ^3B2 -7.7773397896
1 ^1A2 -7.7655154517
2 ^1A2 -7.5168731607
3 ^1A2 -7.4929567640
1 ^3A2 -7.7656955873
2 ^3A2 -7.5045980436
3 ^3A2 -7.4856786958
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0568771229
Total CC3 energy: -8.0570044911
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1307349 | 3.55748 | 28692.985 | 90.18 |
| ^1A1 | 2 | 0.2196257 | 5.97632 | 48202.271 | 91.24 |
| ^1A1 | 3 | 0.2360708 | 6.42381 | 51811.556 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1172251 | 3.18986 | 25727.929 | 98.65 |
| ^3A1 | 2 | 0.2068919 | 5.62981 | 45407.515 | 98.27 |
| ^3A1 | 3 | 0.2293986 | 6.24225 | 50347.169 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1673401 | 4.55356 | 36726.905 | 90.07 |
| ^1B1 | 2 | 0.2471506 | 6.72531 | 54243.296 | 91.01 |
| ^1B1 | 3 | 0.2925680 | 7.96118 | 64211.253 | 90.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1543946 | 4.20129 | 33885.705 | 98.16 |
| ^3B1 | 2 | 0.2429534 | 6.61110 | 53322.102 | 97.79 |
| ^3B1 | 3 | 0.2795372 | 7.60659 | 61351.318 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1673401 | 4.55356 | 36726.905 | 90.07 |
| ^1B2 | 2 | 0.2471506 | 6.72531 | 54243.296 | 91.01 |
| ^1B2 | 3 | 0.2925680 | 7.96118 | 64211.253 | 90.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1543946 | 4.20129 | 33885.705 | 98.16 |
| ^3B2 | 2 | 0.2429534 | 6.61110 | 53322.102 | 97.79 |
| ^3B2 | 3 | 0.2795372 | 7.60659 | 61351.318 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2913557 | 7.92819 | 63945.195 | 90.86 |
| ^1A2 | 2 | 0.5383679 | 14.64974 | 118158.095 | 52.11 |
| ^1A2 | 3 | 0.5632030 | 15.32553 | 123608.761 | 73.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2911865 | 7.92359 | 63908.039 | 97.70 |
| ^3A2 | 2 | 0.5522478 | 15.02743 | 121204.383 | 97.66 |
| ^3A2 | 3 | 0.5711790 | 15.54257 | 125359.302 | 97.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9262696319
2 ^1A1 -7.8373787834
3 ^1A1 -7.8209336686
1 ^3A1 -7.9397794198
2 ^3A1 -7.8501126274
3 ^3A1 -7.8276059057
1 ^1B1 -7.8896643954
2 ^1B1 -7.8098538487
3 ^1B1 -7.7644364949
1 ^3B1 -7.9026098592
2 ^3B1 -7.8140511141
3 ^3B1 -7.7774673171
1 ^1B2 -7.8896643954
2 ^1B2 -7.8098538487
3 ^1B2 -7.7644364949
1 ^3B2 -7.9026098592
2 ^3B2 -7.8140511141
3 ^3B2 -7.7774673171
1 ^1A2 -7.7656487435
2 ^1A2 -7.5186365940
3 ^1A2 -7.4938015284
1 ^3A2 -7.7658180357
2 ^3A2 -7.5047566831
3 ^3A2 -7.4858254773
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2090.458 536.050
Date and time (Linux) : Sat Jan 18 07:49:50 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 53 seconds
Total wall time used in DALTON: 8 minutes 57 seconds
Date and time (Linux) : Sat Jan 18 07:49:50 2020
Host name : nazare094.cluster
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