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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 07:40:29 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 3.000
*******************************************************************
*********** 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 -0.37681195 Isotope 1
1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.220946 0.000000 1.000000 0.000000
IC 2.220946 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 227551.20 MHz ( 7.590291 cm-1)
@ Nuclear repulsion energy : 1.000000000000 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 1.49275221 3.79419743 12.65608032
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 1.16 seconds
Total CPU time used in HERMIT: 1.30 seconds
Total wall time used in HERMIT: 0.33 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
-2.483663 -0.580636 -0.169554 -0.070147
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 07:40:29 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 0.70 seconds
WALL time used in FORMSUP is 0.18 seconds
@ 1 -7.93907161106 7.43D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.963263
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98370159929 1.55D-01 -4.46D-02 2 0 0 0
Virial theorem: -V/T = 1.993313
@ MULPOP Li 0.41; H -0.41;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98707799217 2.38D-02 -3.38D-03 2 0 0 0
Virial theorem: -V/T = 1.998714
@ MULPOP Li 0.30; H -0.30;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98719882537 3.34D-03 -1.21D-04 2 0 0 0
Virial theorem: -V/T = 1.999164
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 5 -7.98720257046 6.07D-04 -3.75D-06 2 0 0 0
Virial theorem: -V/T = 1.999111
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.98720273980 1.24D-04 -1.69D-07 2 0 0 0
Virial theorem: -V/T = 1.999098
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.98720274854 3.36D-05 -8.73D-09 2 0 0 0
Virial theorem: -V/T = 1.999095
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.98720274925 3.01D-06 -7.09D-10 2 0 0 0
Virial theorem: -V/T = 1.999094
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.98720274925 2.72D-07 -4.02D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.987202749250 2.72D-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 -2.44452029 -0.30211573 -0.00455473 0.05234825 0.05745965
0.14247911 0.16724164 0.17648166 0.22237053 0.33342693
0.39354338 0.41407414 0.45606017 0.50663517 0.54922147
0.66495210 0.75581072 0.81354389 0.96574842 0.99225679
1.23803587 1.23939718
2 B1 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325
0.48736640 0.49190464 0.65521826 0.96568948 1.00582478
1.24253036 1.29080860 1.34423046 1.45512037 1.50206743
1.97421307 2.35051294 3.16645531 4.31234456 4.92809054
3 B2 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325
0.48736640 0.49190464 0.65521826 0.96568948 1.00582478
1.24253036 1.29080860 1.34423046 1.45512037 1.50206743
1.97421307 2.35051294 3.16645531 4.31234456 4.92809054
4 A2 0.16724164 0.45606017 0.50663517 0.99225679 1.23803587
1.23939718 1.35584499 1.97037131 2.59841996 6.34222201
8.54792854
E(LUMO) : -0.00455473 au (symmetry 1)
- E(HOMO) : -0.30211573 au (symmetry 1)
------------------------------------------
gap : 0.29756100 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.048 0.262
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.987202749250
@ Nuclear repulsion: 1.000000000000
@ Electronic energy: -8.987202749250
@ Final gradient norm: 0.000000271639
Date and time (Linux) : Sat Jan 18 07:40:29 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 -0.0061 -0.0064 0.0573 0.0020 0.0413 -0.0000
2 Li :s 0.0097 0.1829 -0.0969 -0.0138 0.0679 0.0706 -0.0000
3 Li :s 0.0231 0.0577 -8.7884 35.8773 -6.0806 26.0925 -0.0000
4 Li :s -0.0066 0.3986 15.4430 -63.9758 10.1897 -45.0668 0.0000
5 Li :s 0.0004 0.0262 -2.2971 6.7082 -0.6725 3.2852 -0.0000
6 Li :pz -0.0216 0.0653 0.0329 0.0216 -0.0386 -0.0091 -0.0000
7 Li :pz 0.0324 0.1460 0.0522 0.0327 -0.1869 0.1787 -0.0000
8 Li :pz 0.0022 0.0652 0.0174 0.2209 -1.7197 -0.9211 0.0000
9 Li :pz -0.0006 0.0075 0.4936 0.1521 1.5997 0.5716 -0.0000
10 Li :dxx -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 -0.4016
11 Li :dyy -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 0.4016
12 Li :dzz -0.0026 0.0115 -0.0106 -0.1078 -0.1227 0.2830 -0.0000
13 Li :dxx -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 1.8010
14 Li :dyy -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 -1.8010
15 Li :dzz -0.0065 -0.0059 0.0061 0.5072 0.3277 -1.3088 0.0000
16 Li :dxx 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 -0.9019
17 Li :dyy 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 0.9019
18 Li :dzz 0.0002 -0.0220 -1.7648 6.8958 -1.4052 6.0493 -0.0000
19 Li :fxxz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 -0.0138
20 Li :fyyz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 0.0138
21 Li :fzzz -0.0035 0.0043 -0.0040 0.0019 -0.0347 -0.0168 -0.0000
22 Li :fxxz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 0.0430
23 Li :fyyz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 -0.0430
24 Li :fzzz -0.0032 -0.0019 0.0042 -0.0006 0.0381 0.0515 -0.0000
25 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 -0.1372
26 Li :g500 0.0006 0.0002 0.0136 -0.0121 0.0319 -0.1209 0.0000
27 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 -0.1370
28 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 0.1372
29 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 0.1370
30 Li :g500 0.0001 0.0020 -0.0065 -0.0242 -0.0398 0.1084 -0.0000
31 H :s 0.0072 0.7711 0.1217 -0.0076 -0.1408 0.1741 0.0000
32 H :s -0.0008 -0.0311 -0.0026 -0.0014 0.0071 -0.0544 -0.0000
33 H :s 0.0086 -0.1351 0.0156 0.0093 0.2051 0.2140 0.0000
34 H :s 0.0006 0.0329 0.1219 0.0323 0.6867 -0.5493 0.0000
35 H :pz 0.0012 0.0009 0.0032 -0.0015 0.0031 -0.0165 -0.0000
36 H :pz -0.0051 -0.0108 -0.0117 0.0075 -0.0073 0.0614 0.0000
37 H :pz -0.0043 0.0044 -0.0181 -0.0016 -0.1418 -0.0512 -0.0000
41 H :dxx -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 -0.0005
42 H :dyy -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 0.0005
Orbital 8 9 10 11 12
1 Li :s 0.0820 -0.0400 0.0410 0.0038 0.0178
2 Li :s 0.3322 -0.0372 0.0437 0.1800 0.2697
3 Li :s 61.7539 -1.6989 28.5101 -50.6914 -46.4948
4 Li :s -105.6684 7.8039 -43.5611 90.6888 79.8686
5 Li :s 6.9440 -0.7689 2.0758 -4.4942 -3.7948
6 Li :pz -0.0251 -0.0524 0.0906 -0.0121 0.0089
7 Li :pz -0.1934 0.5316 2.0295 0.5773 -0.1969
8 Li :pz 0.7023 4.6816 1.4488 1.2339 -1.1214
9 Li :pz -0.2731 -1.1955 0.1058 -0.1119 0.2500
10 Li :dxx -0.0059 -0.1468 -0.0698 0.1191 -0.4911
11 Li :dyy -0.0059 -0.1468 -0.0698 0.1191 -0.4911
12 Li :dzz -0.1723 0.4285 0.1957 -0.7442 0.4841
13 Li :dxx 0.0858 0.6411 0.3785 -0.6730 2.2165
14 Li :dyy 0.0858 0.6411 0.3785 -0.6730 2.2165
15 Li :dzz 1.0024 -1.3650 -1.0985 3.2750 -2.5225
16 Li :dxx 12.3873 -1.0948 5.2655 -10.9961 -10.4025
17 Li :dyy 12.3873 -1.0948 5.2655 -10.9961 -10.4025
18 Li :dzz 11.9630 0.9647 7.2932 -11.1249 -9.6061
19 Li :fxxz 0.0085 0.0161 -0.0376 -0.0129 -0.0174
20 Li :fyyz 0.0085 0.0161 -0.0376 -0.0129 -0.0174
21 Li :fzzz 0.0269 0.0709 -0.0845 -0.0495 -0.0251
22 Li :fxxz -0.0736 -0.1925 0.1785 0.0583 0.0816
23 Li :fyyz -0.0736 -0.1925 0.1785 0.0583 0.0816
24 Li :fzzz -0.0419 -0.0392 0.2589 0.0562 0.0835
25 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769
26 Li :g500 0.0338 -0.1038 -0.0353 0.0740 -0.3537
27 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029
28 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769
29 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029
30 Li :g500 -0.0434 0.1368 0.0849 -0.2704 0.1728
31 H :s -0.0359 -0.3969 -0.2960 0.1330 -0.1657
32 H :s 0.0124 -0.0559 -0.1382 -0.0201 0.0002
33 H :s -0.1830 0.0676 1.2766 0.7270 -0.1677
34 H :s -0.1711 -5.5614 -7.4141 -3.7849 1.5672
35 H :pz -0.0045 0.0744 0.1700 0.1692 -0.0729
36 H :pz 0.0119 -0.2791 -0.6494 -0.6367 0.2608
37 H :pz 0.0779 0.5490 0.2377 0.1913 -0.2172
41 H :dxx 0.0017 -0.0356 -0.0649 -0.0252 0.0106
42 H :dyy 0.0017 -0.0356 -0.0649 -0.0252 0.0106
43 H :dzz -0.0052 -0.0531 -0.0458 -0.0367 0.0295
44 H :fxxz -0.0012 0.0277 0.0643 0.0635 -0.0270
45 H :fyyz -0.0012 0.0277 0.0643 0.0635 -0.0270
46 H :fzzz -0.0017 0.0269 0.0647 0.0658 -0.0276
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228
2 Li :px 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214
3 Li :px -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144
4 Li :px 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100
5 Li :dxz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802
6 Li :dxz 0.3960 0.4187 3.5922 0.5201 -7.3130 0.0000 4.6451
7 Li :dxz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 -0.0000 -0.8735
8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610
9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610
10 Li :fxzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182
11 Li :fxxx 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972
12 Li :fxyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972
13 Li :fxzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574
14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409
15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409
16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348
17 H :px -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413
18 H :px 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577
19 H :px 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585
21 H :dxz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283
22 H :fxxx -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545
23 H :fxyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545
24 H :fxzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508
Orbital 8 9 10
1 Li :px 0.3403 -0.0029 0.0514
2 Li :px -0.1872 -0.5740 0.4993
3 Li :px 2.3613 0.1786 0.0094
4 Li :px -0.6394 -0.0360 -0.0031
5 Li :dxz -0.1359 1.8109 2.5678
6 Li :dxz 0.2985 -7.6402 -9.1067
7 Li :dxz -0.0212 0.7777 1.2354
8 Li :fxxx 0.1724 -0.0002 0.0104
9 Li :fxyy 0.1724 -0.0002 0.0104
10 Li :fxzz 0.1867 -0.0344 -0.0925
11 Li :fxxx -0.4776 0.0772 -0.0909
12 Li :fxyy -0.4776 0.0772 -0.0909
13 Li :fxzz -0.5163 -0.5750 0.3108
14 Li :g500 -0.0357 0.5966 0.9055
15 Li :g500 -0.0357 0.5966 0.9055
16 Li :g500 -0.0368 0.6183 0.9054
17 H :px 0.0308 0.9554 -0.4684
18 H :px -0.1161 -3.5181 1.7359
19 H :px 0.0738 2.5935 -1.3423
21 H :dxz 0.0112 -0.0035 0.0242
22 H :fxxx 0.0117 0.3531 -0.1751
23 H :fxyy 0.0117 0.3531 -0.1751
24 H :fxzz 0.0104 0.3565 -0.1722
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228
2 Li :py 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214
3 Li :py -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144
4 Li :py 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100
5 Li :dyz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802
6 Li :dyz 0.3960 0.4187 3.5922 0.5201 -7.3130 -0.0000 4.6451
7 Li :dyz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 0.0000 -0.8735
8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610
9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610
10 Li :fyzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182
11 Li :fxxy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972
12 Li :fyyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972
13 Li :fyzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574
14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409
15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409
16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348
17 H :py -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413
18 H :py 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577
19 H :py 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585
21 H :dyz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283
22 H :fxxy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545
23 H :fyyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545
24 H :fyzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508
Orbital 8 9 10
1 Li :py 0.3403 -0.0029 0.0514
2 Li :py -0.1872 -0.5740 0.4993
3 Li :py 2.3613 0.1786 0.0094
4 Li :py -0.6394 -0.0360 -0.0031
5 Li :dyz -0.1359 1.8109 2.5678
6 Li :dyz 0.2985 -7.6402 -9.1067
7 Li :dyz -0.0212 0.7777 1.2354
8 Li :fxxy 0.1724 -0.0002 0.0104
9 Li :fyyy 0.1724 -0.0002 0.0104
10 Li :fyzz 0.1867 -0.0344 -0.0925
11 Li :fxxy -0.4776 0.0772 -0.0909
12 Li :fyyy -0.4776 0.0772 -0.0909
13 Li :fyzz -0.5163 -0.5750 0.3108
14 Li :g500 -0.0357 0.5966 0.9055
15 Li :g500 -0.0357 0.5966 0.9055
16 Li :g500 -0.0368 0.6183 0.9054
17 H :py 0.0308 0.9554 -0.4684
18 H :py -0.1161 -3.5181 1.7359
19 H :py 0.0738 2.5935 -1.3423
21 H :dyz 0.0112 -0.0035 0.0242
22 H :fxxy 0.0117 0.3531 -0.1751
23 H :fyyy 0.0117 0.3531 -0.1751
24 H :fyzz 0.0104 0.3565 -0.1722
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8031 -1.6843 -0.8026 3.0940 -0.0902 0.0000 0.2379
2 Li :dxy 3.6021 7.7979 3.7837 -11.5118 0.3535 -0.0000 -0.8624
3 Li :dxy -1.8037 -1.6636 -0.7384 1.4451 -0.0406 0.0000 0.0910
4 Li :fxyz -0.0277 0.1556 -0.3665 -0.1457 -0.4099 0.0000 1.5324
5 Li :fxyz 0.0861 -0.5852 1.1426 0.0830 0.3156 -0.0000 -0.9799
6 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 0.2887 0.0566
7 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 -0.2887 0.0566
8 Li :g500 -0.2740 -0.5782 -0.3085 1.0800 0.6127 -0.0000 0.2498
10 H :dxy -0.0011 0.0047 -0.0031 -0.0027 -0.0516 -0.0000 0.0164
11 H :fxyz -0.0004 0.0011 -0.0042 0.0004 0.0164 -0.0000 0.0122
Orbital 8 9 10
1 Li :dxy -0.8253 -0.0841 0.1121
2 Li :dxy 9.9342 0.2621 -0.2524
3 Li :dxy -0.9598 -0.0134 0.0269
4 Li :fxyz 0.0025 -0.3613 0.2046
5 Li :fxyz -0.0075 -0.0056 -0.1120
6 Li :g500 -1.0968 0.0042 0.0126
7 Li :g500 -1.0968 0.0042 0.0126
8 Li :g500 -1.1015 -0.3472 0.0968
9 H :dxy -0.0014 -0.1543 -0.0542
10 H :dxy 0.0119 1.2650 -0.0766
11 H :fxyz -0.0031 0.0095 1.0132
Total CPU time used in SIRIUS : 1.10 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Sat Jan 18 07:40:29 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 : -8.0451465333478573
Iter. 1: Coupled cluster CC2 energy : -8.0451427265574118
Iter. 2: Coupled cluster CC2 energy : -8.0452687752554635
Iter. 3: Coupled cluster CC2 energy : -8.0452744181995062
Iter. 4: Coupled cluster CC2 energy : -8.0452706186046967
Iter. 5: Coupled cluster CC2 energy : -8.0452716063570939
Iter. 6: Coupled cluster CC2 energy : -8.0452717295743685
Iter. 7: Coupled cluster CC2 energy : -8.0452716707133867
Iter. 8: Coupled cluster CC2 energy : -8.0452716747416648
CC2 energy converged to within 0.10D-07 is -8.045271674742
Final 2-norm of the CC vector function: 5.82695062D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total MP2 energy: -8.0451465333
Total CC2 energy: -8.0452716747
+--------------------------------------------+
! 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 0.1426506165 3.8817207328
2 0.2286817057 6.2227457550
3 0.2446494890 6.6572512417
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902621058260824
@@ 1 2 -7.816589969062348
@@ 1 3 -7.800622185749951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7050 %
Double Excitation Contribution : 4.2950 %
||T1||/||T2|| : 4.7205
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 | | 0.858511 |
| 1 1 | 2 2 | 46 | | 0.321414 |
| 1 1 | 3 2 | 47 | | -0.288548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.081113 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103606 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059747 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.063384 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.047575 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6273 %
Double Excitation Contribution : 4.3727 %
||T1||/||T2|| : 4.6765
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 | | -0.219949 |
| 1 1 | 2 2 | 46 | | 0.837252 |
| 1 1 | 3 2 | 47 | | 0.379314 |
| 1 1 | 6 2 | 50 | | -0.212201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076342 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.048584 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.089767 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.057518 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.076276 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.057644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1740 %
Double Excitation Contribution : 3.8260 %
||T1||/||T2|| : 5.0137
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 | | 0.411149 |
| 1 1 | 2 2 | 46 | | -0.243659 |
| 1 1 | 3 2 | 47 | | 0.826654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049308 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.081340 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062108 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.074940 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039120
--------------------------
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 0.1240731636 3.3762025246
2 0.2132224480 5.8020779556
3 0.2373824834 6.4595059612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.921198511150955
@@ 1 2 -7.832049226710589
@@ 1 3 -7.807889191314863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4698 %
Double Excitation Contribution (+/-): 0.0061 % / 0.5241 %
||T1||/||T2|| : 13.6969
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 | | 0.815761 |
| 1 1 | 2 2 | 46 | | 0.251742 |
| 1 1 | 3 2 | 47 | | -0.405439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.021333 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025778 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026060 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022911 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019967 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.014726 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2701 %
Double Excitation Contribution (+/-): 0.0022 % / 0.7276 %
||T1||/||T2|| : 11.6625
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 | | 0.682877 |
| 1 1 | 3 2 | 47 | | 0.566686 |
| 1 1 | 4 2 | 48 | | -0.221674 |
| 1 1 | 7 2 | 51 | | 0.273935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.026927 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.029098 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027475 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.024293 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.027217 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.023318 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.017596 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.018261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8773 %
Double Excitation Contribution (+/-): 0.0033 % / 1.1194 %
||T1||/||T2|| : 9.3846
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 | | 0.546569 |
| 1 1 | 2 2 | 46 | | -0.546071 |
| 1 1 | 3 2 | 47 | | 0.487089 |
| 1 1 | 4 2 | 48 | | -0.203731 |
| 1 1 | 6 2 | 50 | | 0.283443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023310 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056608 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.031286 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.030332 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021591 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027205 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.022480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
*******************************************************************************
--------------------------
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 0.1787399473 4.8637613795
2 0.2563368628 6.9752808599
3 0.3033217219 8.2538039142
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.866531727448745
@@ 2 2 -7.788934811974549
@@ 2 3 -7.741949952830395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2361 %
Double Excitation Contribution : 4.7639 %
||T1||/||T2|| : 4.4712
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 | | 0.777812 |
| 2 1 | 2 2 | 26 | | 0.536409 |
| 2 1 | 3 2 | 27 | | -0.196975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.077892 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.078055 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065204 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062313 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.050310 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.055004 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050072 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4311 %
Double Excitation Contribution : 4.5689 %
||T1||/||T2|| : 4.5702
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 | | -0.577264 |
| 2 1 | 2 2 | 26 | | 0.743939 |
| 2 1 | 4 2 | 28 | | -0.242935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058699 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064193 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.045393 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057483 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043485 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067853 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071601 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.057112 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057793 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.047015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8852 %
Double Excitation Contribution : 4.1148 %
||T1||/||T2|| : 4.8272
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 | | 0.949050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.067220 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080568 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065453 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086978 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062674 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.047648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
*******************************************************************************
--------------------------
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 0.1628186116 4.4305197977
2 0.2508565749 6.8261546399
3 0.2891846899 7.8691157047
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.882453063106097
@@ 2 2 -7.794415099889910
@@ 2 3 -7.756086984834021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.0047 % / 0.6004 %
||T1||/||T2|| : 12.8169
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 | | 0.703277 |
| 2 1 | 2 2 | 26 | | 0.580715 |
| 2 1 | 3 2 | 27 | | -0.327349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024888 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027687 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021364 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025080 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020067 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015753 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.017089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9428 %
Double Excitation Contribution (+/-): 0.0033 % / 1.0539 %
||T1||/||T2|| : 9.6740
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 | | 0.693998 |
| 2 1 | 2 2 | 26 | | -0.618171 |
| 2 1 | 3 2 | 27 | | 0.231398 |
| 2 1 | 4 2 | 28 | | 0.237481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035070 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039185 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029140 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034428 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026092 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026701 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.020916 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1641 %
Double Excitation Contribution (+/-): 0.0032 % / 0.8327 %
||T1||/||T2|| : 10.8917
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 | | 0.405647 |
| 2 1 | 3 2 | 27 | | 0.878097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018508 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021862 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018654 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021021 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.034382 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034301 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.025946 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.026655 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
*******************************************************************************
--------------------------
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 0.1787399473 4.8637613795
2 0.2563368628 6.9752808599
3 0.3033217219 8.2538039142
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.866531727448746
@@ 3 2 -7.788934811974551
@@ 3 3 -7.741949952830407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2361 %
Double Excitation Contribution : 4.7639 %
||T1||/||T2|| : 4.4712
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 | | 0.777812 |
| 3 1 | 2 2 | 26 | | 0.536409 |
| 3 1 | 3 2 | 27 | | -0.196975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.077892 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.078055 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065204 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062313 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.050310 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.055004 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050072 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4311 %
Double Excitation Contribution : 4.5689 %
||T1||/||T2|| : 4.5702
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 | | -0.577264 |
| 3 1 | 2 2 | 26 | | 0.743939 |
| 3 1 | 4 2 | 28 | | -0.242935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058699 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064193 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.045393 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057483 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043485 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067853 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071601 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.057112 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057793 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.047015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8852 %
Double Excitation Contribution : 4.1148 %
||T1||/||T2|| : 4.8272
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 | | 0.949050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.067220 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080568 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065453 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086978 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062674 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.047648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
*******************************************************************************
--------------------------
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 0.1628186116 4.4305197977
2 0.2508565749 6.8261546399
3 0.2891846899 7.8691157047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.882453063106099
@@ 3 2 -7.794415099889912
@@ 3 3 -7.756086984834029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.0047 % / 0.6004 %
||T1||/||T2|| : 12.8169
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 | | 0.703277 |
| 3 1 | 2 2 | 26 | | 0.580715 |
| 3 1 | 3 2 | 27 | | -0.327349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024888 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027687 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021364 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025080 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020067 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015753 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.017089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9428 %
Double Excitation Contribution (+/-): 0.0033 % / 1.0539 %
||T1||/||T2|| : 9.6740
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 | | 0.693998 |
| 3 1 | 2 2 | 26 | | -0.618171 |
| 3 1 | 3 2 | 27 | | 0.231398 |
| 3 1 | 4 2 | 28 | | 0.237481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035070 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039185 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029140 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034428 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026092 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026701 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.020916 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1641 %
Double Excitation Contribution (+/-): 0.0032 % / 0.8327 %
||T1||/||T2|| : 10.8917
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 | | 0.405647 |
| 3 1 | 3 2 | 27 | | 0.878097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018508 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021862 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018654 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021021 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.034382 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034301 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.025946 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.026655 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
*******************************************************************************
--------------------------
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 0.3010748338 8.1926629773
2 0.5627657252 15.3136343690
3 0.5838242722 15.8866665825
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.744196840985113
@@ 4 2 -7.482505949529173
@@ 4 3 -7.461447402519491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4381 %
Double Excitation Contribution : 4.5619 %
||T1||/||T2|| : 4.5739
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 | | 0.967569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.088252 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091451 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078972 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.076083 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.062589 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043903 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7841 %
Double Excitation Contribution : 5.2159 %
||T1||/||T2|| : 4.2629
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 | | 0.806408 |
| 4 1 | 3 2 | 14 | | 0.524774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.048675 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.070464 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071496 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.060734 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056827 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.045703 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.046127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194714
Printed all double excitations greater than 0.045677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3091 %
Double Excitation Contribution : 4.6909 %
||T1||/||T2|| : 4.5075
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 | | 0.538370 |
| 4 1 | 3 2 | 14 | | -0.810439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.049824 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.053824 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052476 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.053554 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058315 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.052731 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058220 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.045162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043317
*******************************************************************************
--------------------------
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 0.3020656545 8.2196245804
2 0.5635745352 15.3356432092
3 0.5823988207 15.8478780728
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.743206020271727
@@ 4 2 -7.481697139508991
@@ 4 3 -7.462872854067271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.0028 % / 0.9043 %
||T1||/||T2|| : 10.4521
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 | | 0.985012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.039408 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042377 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033499 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.037572 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029988 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022985 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.022925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1613 %
Double Excitation Contribution (+/-): 0.0036 % / 0.8351 %
||T1||/||T2|| : 10.8736
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 | | 0.748346 |
| 4 1 | 3 2 | 14 | | 0.638578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029551 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030470 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025859 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025249 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.020153 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.018437 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.020092 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.0035 % / 0.8412 %
||T1||/||T2|| : 10.8348
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 | | -0.645720 |
| 4 1 | 3 2 | 14 | | 0.753842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.027896 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028752 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023640 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.023909 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018962 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025203 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026397 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020946 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022388 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018381
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 : -8.0452716747416648
Iter. 1: Coupled cluster CCSD energy : -8.0537230475703083
Iter. 2: Coupled cluster CCSD energy : -8.0570348433381653
Iter. 3: Coupled cluster CCSD energy : -8.0570576680615158
Iter. 4: Coupled cluster CCSD energy : -8.0570239092450482
Iter. 5: Coupled cluster CCSD energy : -8.0570575471681458
Iter. 6: Coupled cluster CCSD energy : -8.0570685290019846
Iter. 7: Coupled cluster CCSD energy : -8.0570663643919627
Iter. 8: Coupled cluster CCSD energy : -8.0570669216658235
Iter. 9: Coupled cluster CCSD energy : -8.0570669713300926
Iter. 10: Coupled cluster CCSD energy : -8.0570669628345737
CCSD energy converged to within 0.10D-07 is -8.057066962835
Final 2-norm of the CC vector function: 3.30328641D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0452716747
Total CCSD energy: -8.0570669628
+--------------------------------------------+
! 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 0.1337458666 3.6394101614
2 0.2219266967 6.0389326097
3 0.2387680351 6.4972087397
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.923321096276095
@@ 1 2 -7.835140266160083
@@ 1 3 -7.818298927751391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6460 %
Double Excitation Contribution : 9.3540 %
||T1||/||T2|| : 3.1130
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 | | 0.829245 |
| 1 1 | 2 2 | 46 | | 0.314542 |
| 1 1 | 3 2 | 47 | | -0.291722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.093215 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134932 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092263 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100246 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072425 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078659 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.805633 |
| 1 1 | 3 2 | 47 | | 0.403890 |
| 1 1 | 6 2 | 50 | | -0.208234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.088285 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066236 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.101709 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079095 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.102807 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083229 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065331 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.069897 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3285 %
Double Excitation Contribution : 7.6715 %
||T1||/||T2|| : 3.4692
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 | | 0.432605 |
| 1 1 | 2 2 | 46 | | -0.266873 |
| 1 1 | 3 2 | 47 | | 0.781948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.096402 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084732 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.108688 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075376 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.069322 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.065824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192175
Printed all double excitations greater than 0.055395
--------------------------
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 0.1202402073 3.2719024785
2 0.2090628343 5.6888891082
3 0.2326349741 6.3303196607
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.936826755529065
@@ 1 2 -7.848004128532372
@@ 1 3 -7.824431988743841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6922 %
Double Excitation Contribution (+/-): 0.0086 % / 1.2992 %
||T1||/||T2|| : 8.6870
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 | | 0.820025 |
| 1 1 | 2 2 | 46 | | 0.268721 |
| 1 1 | 3 2 | 47 | | -0.390921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028569 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035723 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040749 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035341 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032093 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026405 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3252 %
Double Excitation Contribution (+/-): 0.0025 % / 1.6723 %
||T1||/||T2|| : 7.6621
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 | | 0.694985 |
| 1 1 | 3 2 | 47 | | 0.563745 |
| 1 1 | 4 2 | 48 | | -0.217083 |
| 1 1 | 7 2 | 51 | | 0.263824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037125 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034404 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042309 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034996 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043291 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035860 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.026783 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8889 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1070 %
||T1||/||T2|| : 6.8095
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 | | 0.539756 |
| 1 1 | 2 2 | 46 | | -0.511303 |
| 1 1 | 3 2 | 47 | | 0.524198 |
| 1 1 | 4 2 | 48 | | -0.198887 |
| 1 1 | 6 2 | 50 | | 0.278857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064050 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038630 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030227 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030234 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029059
*******************************************************************************
--------------------------
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 0.1701564177 4.6301916576
2 0.2499920865 6.8026307144
3 0.2951997821 8.0327946902
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886910545144039
@@ 2 2 -7.807074876362745
@@ 2 3 -7.761867180704373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4314 %
Double Excitation Contribution : 9.5686 %
||T1||/||T2|| : 3.0742
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 | | 0.745098 |
| 2 1 | 2 2 | 26 | | 0.534030 |
| 2 1 | 3 2 | 27 | | -0.203686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088050 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.095993 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082190 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091853 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071853 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066488 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069896 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068004 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070545 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064783 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190191
Printed all double excitations greater than 0.061866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3053 %
Double Excitation Contribution : 8.6947 %
||T1||/||T2|| : 3.2406
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 | | -0.584960 |
| 2 1 | 2 2 | 26 | | 0.709335 |
| 2 1 | 4 2 | 28 | | -0.242436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063062 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073923 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078066 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064396 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.081145 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088161 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.076797 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083336 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065539 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066326 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2136 %
Double Excitation Contribution : 8.7864 %
||T1||/||T2|| : 3.2220
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 | | 0.920908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.095533 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.115231 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095365 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126364 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095598 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070827 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070165 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059284
*******************************************************************************
--------------------------
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 0.1565454332 4.2598179286
2 0.2454312524 6.6785241050
3 0.2825820503 7.6894487425
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.900521529652434
@@ 2 2 -7.811635710479507
@@ 2 3 -7.774484912500940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2433 %
Double Excitation Contribution (+/-): 0.0068 % / 1.7499 %
||T1||/||T2|| : 7.4782
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 | | 0.700988 |
| 2 1 | 2 2 | 26 | | 0.581963 |
| 2 1 | 3 2 | 27 | | -0.315430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036084 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040476 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033489 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039830 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031569 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028485 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030482 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028042 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030888 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1241 %
||T1||/||T2|| : 6.7810
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 | | 0.687065 |
| 2 1 | 2 2 | 26 | | -0.623340 |
| 2 1 | 3 2 | 27 | | 0.209047 |
| 2 1 | 4 2 | 28 | | 0.245355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038664 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044582 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035967 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046192 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038080 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030927 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033591 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.036722 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030423 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9953 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0009 %
||T1||/||T2|| : 6.9916
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 | | 0.370646 |
| 2 1 | 3 2 | 27 | | 0.886486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048774 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050999 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040055 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046162 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040446 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033570 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
*******************************************************************************
--------------------------
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 0.1701564177 4.6301916576
2 0.2499920865 6.8026307144
3 0.2951997821 8.0327946902
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886910545144039
@@ 3 2 -7.807074876362745
@@ 3 3 -7.761867180704366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4314 %
Double Excitation Contribution : 9.5686 %
||T1||/||T2|| : 3.0742
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 | | 0.745098 |
| 3 1 | 2 2 | 26 | | 0.534030 |
| 3 1 | 3 2 | 27 | | -0.203686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088050 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.095993 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082190 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091853 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071853 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066488 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069896 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068004 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070545 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064783 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190191
Printed all double excitations greater than 0.061866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3053 %
Double Excitation Contribution : 8.6947 %
||T1||/||T2|| : 3.2406
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 | | -0.584960 |
| 3 1 | 2 2 | 26 | | 0.709335 |
| 3 1 | 4 2 | 28 | | -0.242436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063062 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073923 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078066 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064396 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.081145 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088161 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.076797 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083336 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065539 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066326 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2136 %
Double Excitation Contribution : 8.7864 %
||T1||/||T2|| : 3.2220
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 | | 0.920908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.095533 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.115231 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095365 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126364 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095598 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070827 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070165 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059284
*******************************************************************************
--------------------------
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 0.1565454332 4.2598179286
2 0.2454312524 6.6785241050
3 0.2825820503 7.6894487425
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.900521529652434
@@ 3 2 -7.811635710479510
@@ 3 3 -7.774484912500935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2433 %
Double Excitation Contribution (+/-): 0.0068 % / 1.7499 %
||T1||/||T2|| : 7.4782
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 | | 0.700988 |
| 3 1 | 2 2 | 26 | | 0.581963 |
| 3 1 | 3 2 | 27 | | -0.315430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036084 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040476 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033489 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039830 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031569 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028485 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030482 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028042 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030888 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1241 %
||T1||/||T2|| : 6.7810
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 | | 0.687065 |
| 3 1 | 2 2 | 26 | | -0.623340 |
| 3 1 | 3 2 | 27 | | 0.209047 |
| 3 1 | 4 2 | 28 | | 0.245355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038664 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044582 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035967 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046192 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038080 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030927 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033591 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.036722 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030423 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9953 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0009 %
||T1||/||T2|| : 6.9916
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 | | 0.370646 |
| 3 1 | 3 2 | 27 | | 0.886486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048774 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050999 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040055 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046162 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040446 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033570 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
*******************************************************************************
--------------------------
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 0.2940328600 8.0010411229
2 0.5428779482 14.7724604284
3 0.5673538125 15.4384825754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.763034102868626
@@ 4 2 -7.514189014605710
@@ 4 3 -7.489713150317383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1313 %
Double Excitation Contribution : 8.8687 %
||T1||/||T2|| : 3.2056
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 | | 0.944937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.105968 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.117816 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099380 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115614 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091609 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080268 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068646 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190925
Printed all double excitations greater than 0.059561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7026 %
Double Excitation Contribution : 40.2974 %
||T1||/||T2|| : 1.2172
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 | | 0.443284 |
| 4 1 | 3 2 | 14 | | 0.616510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.150681 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.172198 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.152791 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.172198 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.185560 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.177514 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.152791 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.177514 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.140385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.154535
Printed all double excitations greater than 0.126960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1050 %
Double Excitation Contribution : 23.8950 %
||T1||/||T2|| : 1.7846
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 | | 0.831613 |
| 4 1 | 3 2 | 14 | | -0.255044 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.127522 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.123933 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.122916 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.123933 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.109526 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.122916 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.109526 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.108531 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103669 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110334 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.174476
Printed all double excitations greater than 0.097765
*******************************************************************************
--------------------------
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 0.2938481927 7.9960160702
2 0.5547096316 15.0944169102
3 0.5738385225 15.6149405090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.763218770164174
@@ 4 2 -7.502357331244998
@@ 4 3 -7.483228440377930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7807 %
Double Excitation Contribution (+/-): 0.0034 % / 2.2160 %
||T1||/||T2|| : 6.6377
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 | | 0.978131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054023 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060228 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050183 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059323 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046981 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041647 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035185 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7734 %
Double Excitation Contribution (+/-): 0.0047 % / 2.2219 %
||T1||/||T2|| : 6.6266
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 | | 0.765072 |
| 4 1 | 3 2 | 14 | | 0.606332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042589 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046251 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040194 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043456 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033406 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034331 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035971 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032379 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034592 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8036 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1922 %
||T1||/||T2|| : 6.6730
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 | | -0.611560 |
| 4 1 | 3 2 | 14 | | 0.772909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034542 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038056 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036508 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040428 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044720 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036487 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043162 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034165 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030160 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029641
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 : -8.0570669628345737
Iter. 1: Coupled cluster CC3 energy : -8.0571690609035720
Iter. 2: Coupled cluster CC3 energy : -8.0571867385317280
Iter. 3: Coupled cluster CC3 energy : -8.0571947655903173
Iter. 4: Coupled cluster CC3 energy : -8.0571966973145255
Iter. 5: Coupled cluster CC3 energy : -8.0571966466186087
Iter. 6: Coupled cluster CC3 energy : -8.0571965276814872
Iter. 7: Coupled cluster CC3 energy : -8.0571965487646313
Iter. 8: Coupled cluster CC3 energy : -8.0571965680342288
Iter. 9: Coupled cluster CC3 energy : -8.0571965709130478
CC3 energy converged to within 0.10D-07 is -8.057196570913
Final 2-norm of the CC vector function: 2.25831333D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0570669628
Total CC3 energy: -8.0571965709
+--------------------------------------------+
! 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= 0.238768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334640919 3.6317426820
2 0.2219143573 6.0385968378
3 0.2387091988 6.4956077218
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.923732479047504
@@ 1 2 -7.835282213629133
@@ 1 3 -7.818487372157030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4460 %
Double Excitation Contribution : 9.5540 %
||T1||/||T2|| : 3.0768
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 | | 0.827755 |
| 1 1 | 2 2 | 46 | | 0.314692 |
| 1 1 | 3 2 | 47 | | -0.291978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136579 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2522 %
Double Excitation Contribution : 8.7478 %
||T1||/||T2|| : 3.2298
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 | | -0.191374 |
| 1 1 | 2 2 | 46 | | 0.805279 |
| 1 1 | 3 2 | 47 | | 0.403165 |
| 1 1 | 6 2 | 50 | | -0.208408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066652 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2266 %
Double Excitation Contribution : 7.7734 %
||T1||/||T2|| : 3.4445
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 | | 0.433604 |
| 1 1 | 2 2 | 46 | | -0.265066 |
| 1 1 | 3 2 | 47 | | 0.781350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097276 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085299 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109502 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075427 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070079 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.066039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055761
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= 0.238709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133464 3.631743
2 0.221914 6.038597
3 0.238709 6.495608
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 -7.818487371061645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4460 %
Double Excitation Contribution : 9.5540 %
||T1||/||T2|| : 3.0768
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 | | 0.827755 |
| 1 1 | 2 2 | 46 | | 0.314692 |
| 1 1 | 3 2 | 47 | | -0.291978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136579 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2522 %
Double Excitation Contribution : 8.7478 %
||T1||/||T2|| : 3.2298
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 | | -0.191374 |
| 1 1 | 2 2 | 46 | | 0.805279 |
| 1 1 | 3 2 | 47 | | 0.403165 |
| 1 1 | 6 2 | 50 | | -0.208408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066652 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2266 %
Double Excitation Contribution : 7.7734 %
||T1||/||T2|| : 3.4445
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 | | 0.433604 |
| 1 1 | 2 2 | 46 | | -0.265066 |
| 1 1 | 3 2 | 47 | | 0.781350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097276 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085299 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109502 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075427 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070079 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.066039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055761
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= 0.221914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133465 3.631771
2 0.221915 6.038605
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 -7.835281926431097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4460 %
Double Excitation Contribution : 9.5540 %
||T1||/||T2|| : 3.0768
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 | | 0.827756 |
| 1 1 | 2 2 | 46 | | 0.314690 |
| 1 1 | 3 2 | 47 | | -0.291979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136580 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2522 %
Double Excitation Contribution : 8.7478 %
||T1||/||T2|| : 3.2298
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 | | -0.191373 |
| 1 1 | 2 2 | 46 | | 0.805279 |
| 1 1 | 3 2 | 47 | | 0.403165 |
| 1 1 | 6 2 | 50 | | -0.208408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066651 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059153
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133470 3.631916
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 -7.923726127052349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4460 %
Double Excitation Contribution : 9.5540 %
||T1||/||T2|| : 3.0768
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 | | 0.827756 |
| 1 1 | 2 2 | 46 | | 0.314690 |
| 1 1 | 3 2 | 47 | | -0.291979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136580 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061819
--------------------------
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= 0.232635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202162534 3.2712506598
2 0.2090888693 5.6895975573
3 0.2326271701 6.3301073025
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.936980317504942
@@ 1 2 -7.848107701586352
@@ 1 3 -7.824569400840531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6696 %
Double Excitation Contribution (+/-): 0.0090 % / 1.3214 %
||T1||/||T2|| : 8.6119
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 | | 0.819865 |
| 1 1 | 2 2 | 46 | | 0.269162 |
| 1 1 | 3 2 | 47 | | -0.390765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3021 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6953 %
||T1||/||T2|| : 7.6089
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 | | 0.695257 |
| 1 1 | 3 2 | 47 | | 0.563378 |
| 1 1 | 4 2 | 48 | | -0.217216 |
| 1 1 | 7 2 | 51 | | 0.263633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8608 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1349 %
||T1||/||T2|| : 6.7635
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 | | 0.540001 |
| 1 1 | 2 2 | 46 | | -0.510572 |
| 1 1 | 3 2 | 47 | | 0.524552 |
| 1 1 | 4 2 | 48 | | -0.198457 |
| 1 1 | 6 2 | 50 | | 0.278830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064666 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038818 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042269 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030212 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030400 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029252
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= 0.232627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120216 3.271251
2 0.209089 5.689598
3 0.232627 6.330107
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 -7.824569401009673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6696 %
Double Excitation Contribution (+/-): 0.0090 % / 1.3214 %
||T1||/||T2|| : 8.6119
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 | | 0.819865 |
| 1 1 | 2 2 | 46 | | 0.269162 |
| 1 1 | 3 2 | 47 | | -0.390765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3021 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6953 %
||T1||/||T2|| : 7.6089
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 | | 0.695257 |
| 1 1 | 3 2 | 47 | | 0.563378 |
| 1 1 | 4 2 | 48 | | -0.217216 |
| 1 1 | 7 2 | 51 | | 0.263633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8608 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1349 %
||T1||/||T2|| : 6.7635
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 | | 0.540001 |
| 1 1 | 2 2 | 46 | | -0.510572 |
| 1 1 | 3 2 | 47 | | 0.524552 |
| 1 1 | 4 2 | 48 | | -0.198457 |
| 1 1 | 6 2 | 50 | | 0.278830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064666 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038818 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042269 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030212 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030400 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029252
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= 0.209089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120216 3.271238
2 0.209088 5.689586
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 -7.848108120980467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6696 %
Double Excitation Contribution (+/-): 0.0090 % / 1.3214 %
||T1||/||T2|| : 8.6118
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 | | 0.819865 |
| 1 1 | 2 2 | 46 | | 0.269163 |
| 1 1 | 3 2 | 47 | | -0.390765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3021 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6953 %
||T1||/||T2|| : 7.6089
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 | | 0.695257 |
| 1 1 | 3 2 | 47 | | 0.563378 |
| 1 1 | 4 2 | 48 | | -0.217216 |
| 1 1 | 7 2 | 51 | | 0.263633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026061
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120214 3.271192
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 -7.936982489357333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6696 %
Double Excitation Contribution (+/-): 0.0090 % / 1.3214 %
||T1||/||T2|| : 8.6118
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 | | 0.819865 |
| 1 1 | 2 2 | 46 | | 0.269163 |
| 1 1 | 3 2 | 47 | | -0.390765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
*******************************************************************************
--------------------------
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= 0.295200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1700213500 4.6265162796
2 0.2499263061 6.8008407394
3 0.2951893492 8.0325107965
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.887175220880088
@@ 2 2 -7.807270264815341
@@ 2 3 -7.762007221686051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743808 |
| 2 1 | 2 2 | 26 | | 0.534344 |
| 2 1 | 3 2 | 27 | | -0.203564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585707 |
| 2 1 | 2 2 | 26 | | 0.707857 |
| 2 1 | 4 2 | 28 | | -0.242682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1200 %
Double Excitation Contribution : 8.8800 %
||T1||/||T2|| : 3.2033
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 | | 0.920473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190914
Printed all double excitations greater than 0.059599
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= 0.295189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170021 4.626516
2 0.249926 6.800841
3 0.295189 8.032511
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 -7.762007221480745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743808 |
| 2 1 | 2 2 | 26 | | 0.534344 |
| 2 1 | 3 2 | 27 | | -0.203564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585707 |
| 2 1 | 2 2 | 26 | | 0.707857 |
| 2 1 | 4 2 | 28 | | -0.242682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1200 %
Double Excitation Contribution : 8.8800 %
||T1||/||T2|| : 3.2033
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 | | 0.920473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190914
Printed all double excitations greater than 0.059599
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= 0.249926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170023 4.626571
2 0.249928 6.800878
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 -7.807268899953032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743815 |
| 2 1 | 2 2 | 26 | | 0.534335 |
| 2 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585698 |
| 2 1 | 2 2 | 26 | | 0.707863 |
| 2 1 | 4 2 | 28 | | -0.242683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063689 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074514 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078505 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064574 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082083 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077237 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065501 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066906 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170027 4.626664
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 -7.887169794190120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743815 |
| 2 1 | 2 2 | 26 | | 0.534335 |
| 2 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
*******************************************************************************
--------------------------
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= 0.282582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565056194 4.2587345415
2 0.2454151052 6.6780847185
3 0.2825768508 7.6893072568
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.900690951475368
@@ 2 2 -7.811781465712156
@@ 2 3 -7.774619720081216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700602 |
| 2 1 | 2 2 | 26 | | 0.582195 |
| 2 1 | 3 2 | 27 | | -0.315187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687334 |
| 2 1 | 2 2 | 26 | | -0.623044 |
| 2 1 | 3 2 | 27 | | 0.208251 |
| 2 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0285 %
||T1||/||T2|| : 6.9427
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 | | 0.369556 |
| 2 1 | 3 2 | 27 | | 0.886766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
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= 0.282577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156506 4.258735
2 0.245415 6.678085
3 0.282577 7.689307
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 -7.774619720187983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700602 |
| 2 1 | 2 2 | 26 | | 0.582195 |
| 2 1 | 3 2 | 27 | | -0.315187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687334 |
| 2 1 | 2 2 | 26 | | -0.623044 |
| 2 1 | 3 2 | 27 | | 0.208251 |
| 2 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0285 %
||T1||/||T2|| : 6.9427
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 | | 0.369556 |
| 2 1 | 3 2 | 27 | | 0.886766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
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= 0.245415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156505 4.258721
2 0.245414 6.678066
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 -7.811782152156628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700604 |
| 2 1 | 2 2 | 26 | | 0.582193 |
| 2 1 | 3 2 | 27 | | -0.315186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687332 |
| 2 1 | 2 2 | 26 | | -0.623045 |
| 2 1 | 3 2 | 27 | | 0.208252 |
| 2 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156504 4.258689
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 -7.900692610437645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700604 |
| 2 1 | 2 2 | 26 | | 0.582193 |
| 2 1 | 3 2 | 27 | | -0.315186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
*******************************************************************************
--------------------------
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= 0.295200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1700213500 4.6265162796
2 0.2499263061 6.8008407394
3 0.2951893492 8.0325107965
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.887175220880088
@@ 3 2 -7.807270264815337
@@ 3 3 -7.762007221686027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743808 |
| 3 1 | 2 2 | 26 | | 0.534344 |
| 3 1 | 3 2 | 27 | | -0.203564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585707 |
| 3 1 | 2 2 | 26 | | 0.707857 |
| 3 1 | 4 2 | 28 | | -0.242682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1200 %
Double Excitation Contribution : 8.8800 %
||T1||/||T2|| : 3.2033
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 | | 0.920473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190914
Printed all double excitations greater than 0.059599
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= 0.295189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170021 4.626516
2 0.249926 6.800841
3 0.295189 8.032511
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 -7.762007221480721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743808 |
| 3 1 | 2 2 | 26 | | 0.534344 |
| 3 1 | 3 2 | 27 | | -0.203564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585707 |
| 3 1 | 2 2 | 26 | | 0.707857 |
| 3 1 | 4 2 | 28 | | -0.242682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1200 %
Double Excitation Contribution : 8.8800 %
||T1||/||T2|| : 3.2033
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 | | 0.920473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190914
Printed all double excitations greater than 0.059599
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= 0.249926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170023 4.626571
2 0.249928 6.800878
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 -7.807268899953026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743815 |
| 3 1 | 2 2 | 26 | | 0.534335 |
| 3 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1883 %
Double Excitation Contribution : 8.8117 %
||T1||/||T2|| : 3.2169
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 | | -0.585698 |
| 3 1 | 2 2 | 26 | | 0.707863 |
| 3 1 | 4 2 | 28 | | -0.242683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063689 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074514 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078505 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064574 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082083 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077237 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065501 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066906 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170027 4.626664
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 -7.887169794190121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
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 | | 0.743815 |
| 3 1 | 2 2 | 26 | | 0.534335 |
| 3 1 | 3 2 | 27 | | -0.203563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
*******************************************************************************
--------------------------
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= 0.282582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565056194 4.2587345415
2 0.2454151052 6.6780847185
3 0.2825768508 7.6893072568
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.900690951475370
@@ 3 2 -7.811781465712153
@@ 3 3 -7.774619720081199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700602 |
| 3 1 | 2 2 | 26 | | 0.582195 |
| 3 1 | 3 2 | 27 | | -0.315187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687334 |
| 3 1 | 2 2 | 26 | | -0.623044 |
| 3 1 | 3 2 | 27 | | 0.208251 |
| 3 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0285 %
||T1||/||T2|| : 6.9427
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 | | 0.369556 |
| 3 1 | 3 2 | 27 | | 0.886766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
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= 0.282577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156506 4.258735
2 0.245415 6.678085
3 0.282577 7.689307
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 -7.774619720187967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700602 |
| 3 1 | 2 2 | 26 | | 0.582195 |
| 3 1 | 3 2 | 27 | | -0.315187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687334 |
| 3 1 | 2 2 | 26 | | -0.623044 |
| 3 1 | 3 2 | 27 | | 0.208251 |
| 3 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0285 %
||T1||/||T2|| : 6.9427
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 | | 0.369556 |
| 3 1 | 3 2 | 27 | | 0.886766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
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= 0.245415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156505 4.258721
2 0.245414 6.678066
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 -7.811782152156624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700604 |
| 3 1 | 2 2 | 26 | | 0.582193 |
| 3 1 | 3 2 | 27 | | -0.315186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8429 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1525 %
||T1||/||T2|| : 6.7348
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 | | 0.687332 |
| 3 1 | 2 2 | 26 | | -0.623045 |
| 3 1 | 3 2 | 27 | | 0.208252 |
| 3 1 | 4 2 | 28 | | 0.245529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156504 4.258689
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 -7.900692610437646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution (+/-): 0.0071 % / 1.7782 %
||T1||/||T2|| : 7.4170
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 | | 0.700604 |
| 3 1 | 2 2 | 26 | | 0.582193 |
| 3 1 | 3 2 | 27 | | -0.315186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
*******************************************************************************
--------------------------
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= 0.567354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2940141258 8.0005313399
2 0.5412605306 14.7284482571
3 0.5666393904 15.4190421613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.763182445126328
@@ 4 2 -7.515936040266648
@@ 4 3 -7.490557180488808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0254 %
Double Excitation Contribution : 8.9746 %
||T1||/||T2|| : 3.1847
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 | | 0.944367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107077 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080943 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9764 %
Double Excitation Contribution : 45.0236 %
||T1||/||T2|| : 1.1050
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 | | 0.414429 |
| 4 1 | 3 2 | 14 | | 0.598916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164846 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187262 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163901 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187262 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199331 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188344 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163901 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188344 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.148292
Printed all double excitations greater than 0.134199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8681 %
Double Excitation Contribution : 25.1319 %
||T1||/||T2|| : 1.7260
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 | | 0.840162 |
| 4 1 | 3 2 | 14 | | -0.194410 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.136161 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131697 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.127044 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131697 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100699 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110985 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.127044 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110985 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105445 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.106517 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112867 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.173053
Printed all double excitations greater than 0.100263
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= 0.566639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294014 8.000532
2 0.541261 14.728456
3 0.566640 15.419046
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 -7.490557054790288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0254 %
Double Excitation Contribution : 8.9746 %
||T1||/||T2|| : 3.1847
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 | | 0.944367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107077 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080943 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9767 %
Double Excitation Contribution : 45.0233 %
||T1||/||T2|| : 1.1050
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 | | 0.414434 |
| 4 1 | 3 2 | 14 | | 0.598914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164845 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187261 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163900 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187261 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199330 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188343 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163900 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188343 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.148293
Printed all double excitations greater than 0.134199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8679 %
Double Excitation Contribution : 25.1321 %
||T1||/||T2|| : 1.7260
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 | | 0.840160 |
| 4 1 | 3 2 | 14 | | -0.194413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.136162 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131699 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.127045 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131699 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100701 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110986 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.127045 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110986 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105446 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.106516 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112867 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.173052
Printed all double excitations greater than 0.100264
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= 0.541261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294015 8.000548
2 0.541270 14.728717
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 -7.515926149946742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0254 %
Double Excitation Contribution : 8.9746 %
||T1||/||T2|| : 3.1847
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 | | 0.944367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107078 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080944 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9767 %
Double Excitation Contribution : 45.0233 %
||T1||/||T2|| : 1.1050
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 | | 0.414435 |
| 4 1 | 3 2 | 14 | | 0.598915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164845 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187261 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163900 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187261 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199331 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188343 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163900 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188343 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.148293
Printed all double excitations greater than 0.134199
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294021 8.000705
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 -7.763176061915108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0306 %
Double Excitation Contribution : 8.9694 %
||T1||/||T2|| : 3.1858
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 | | 0.944394 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107014 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118708 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099829 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116162 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091664 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080919 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068857 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059898
*******************************************************************************
--------------------------
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= 0.573839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2938539609 7.9961730327
2 0.5546775956 15.0935451657
3 0.5738133377 15.6142551973
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.763342609974698
@@ 4 2 -7.502518975343330
@@ 4 3 -7.483383233199540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7512 %
Double Excitation Contribution (+/-): 0.0036 % / 2.2452 %
||T1||/||T2|| : 6.5930
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 | | 0.977982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7371 %
Double Excitation Contribution (+/-): 0.0050 % / 2.2580 %
||T1||/||T2|| : 6.5719
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 | | 0.766349 |
| 4 1 | 3 2 | 14 | | 0.604409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7688 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2268 %
||T1||/||T2|| : 6.6195
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 | | -0.609356 |
| 4 1 | 3 2 | 14 | | 0.774421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034852 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038297 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032876 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036614 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040890 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045157 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036736 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043477 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034255 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030443 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029875
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= 0.573813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293854 7.996173
2 0.554678 15.093545
3 0.573813 15.614255
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 -7.483383233734154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7512 %
Double Excitation Contribution (+/-): 0.0036 % / 2.2452 %
||T1||/||T2|| : 6.5930
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 | | 0.977982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7371 %
Double Excitation Contribution (+/-): 0.0050 % / 2.2580 %
||T1||/||T2|| : 6.5719
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 | | 0.766349 |
| 4 1 | 3 2 | 14 | | 0.604409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7688 %
Double Excitation Contribution (+/-): 0.0045 % / 2.2268 %
||T1||/||T2|| : 6.6195
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 | | -0.609356 |
| 4 1 | 3 2 | 14 | | 0.774421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034852 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038297 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032876 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036614 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040890 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045157 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036736 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043477 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034255 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030443 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029875
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= 0.554678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293853 7.996160
2 0.554677 15.093534
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 -7.502519372604931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7512 %
Double Excitation Contribution (+/-): 0.0036 % / 2.2452 %
||T1||/||T2|| : 6.5930
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 | | 0.977982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7371 %
Double Excitation Contribution (+/-): 0.0050 % / 2.2580 %
||T1||/||T2|| : 6.5719
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 | | 0.766349 |
| 4 1 | 3 2 | 14 | | 0.604409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030086
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293847 7.995989
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 -7.763349364352322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7512 %
Double Excitation Contribution (+/-): 0.0036 % / 2.2452 %
||T1||/||T2|| : 6.5930
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 | | 0.977982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9872027493
Total MP2 energy: -8.0451465333
Total CC2 energy: -8.0452716747
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1426506 | 3.88172 | 31308.191 | 95.71 |
| ^1A1 | 2 | 0.2286817 | 6.22275 | 50189.833 | 95.63 |
| ^1A1 | 3 | 0.2446495 | 6.65725 | 53694.356 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1240732 | 3.37620 | 27230.912 | 99.47 |
| ^3A1 | 2 | 0.2132224 | 5.80208 | 46796.918 | 99.27 |
| ^3A1 | 3 | 0.2373825 | 6.45951 | 52099.433 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1787399 | 4.86376 | 39228.884 | 95.24 |
| ^1B1 | 2 | 0.2563369 | 6.97528 | 56259.438 | 95.43 |
| ^1B1 | 3 | 0.3033217 | 8.25380 | 66571.422 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628186 | 4.43052 | 35734.554 | 99.39 |
| ^3B1 | 2 | 0.2508566 | 6.82615 | 55056.654 | 98.94 |
| ^3B1 | 3 | 0.2891847 | 7.86912 | 63468.703 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1787399 | 4.86376 | 39228.884 | 95.24 |
| ^1B2 | 2 | 0.2563369 | 6.97528 | 56259.438 | 95.43 |
| ^1B2 | 3 | 0.3033217 | 8.25380 | 66571.422 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628186 | 4.43052 | 35734.554 | 99.39 |
| ^3B2 | 2 | 0.2508566 | 6.82615 | 55056.654 | 98.94 |
| ^3B2 | 3 | 0.2891847 | 7.86912 | 63468.703 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3010748 | 8.19266 | 66078.288 | 95.44 |
| ^1A2 | 2 | 0.5627657 | 15.31363 | 123512.799 | 94.78 |
| ^1A2 | 3 | 0.5838243 | 15.88667 | 128134.616 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3020657 | 8.21962 | 66295.748 | 99.09 |
| ^3A2 | 2 | 0.5635745 | 15.33564 | 123690.312 | 99.16 |
| ^3A2 | 3 | 0.5823988 | 15.84788 | 127821.765 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9026210583
2 ^1A1 -7.8165899691
3 ^1A1 -7.8006221857
1 ^3A1 -7.9211985112
2 ^3A1 -7.8320492267
3 ^3A1 -7.8078891913
1 ^1B1 -7.8665317274
2 ^1B1 -7.7889348120
3 ^1B1 -7.7419499528
1 ^3B1 -7.8824530631
2 ^3B1 -7.7944150999
3 ^3B1 -7.7560869848
1 ^1B2 -7.8665317274
2 ^1B2 -7.7889348120
3 ^1B2 -7.7419499528
1 ^3B2 -7.8824530631
2 ^3B2 -7.7944150999
3 ^3B2 -7.7560869848
1 ^1A2 -7.7441968410
2 ^1A2 -7.4825059495
3 ^1A2 -7.4614474025
1 ^3A2 -7.7432060203
2 ^3A2 -7.4816971395
3 ^3A2 -7.4628728541
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0452716747
Total CCSD energy: -8.0570669628
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1337459 | 3.63941 | 29353.824 | 90.65 |
| ^1A1 | 2 | 0.2219267 | 6.03893 | 48707.279 | 91.34 |
| ^1A1 | 3 | 0.2387680 | 6.49721 | 52403.526 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1202402 | 3.27190 | 26389.675 | 98.69 |
| ^3A1 | 2 | 0.2090628 | 5.68889 | 45883.988 | 98.33 |
| ^3A1 | 3 | 0.2326350 | 6.33032 | 51057.475 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1701564 | 4.63019 | 37345.017 | 90.43 |
| ^1B1 | 2 | 0.2499921 | 6.80263 | 54866.921 | 91.31 |
| ^1B1 | 3 | 0.2951998 | 8.03279 | 64788.863 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1565454 | 4.25982 | 34357.751 | 98.24 |
| ^3B1 | 2 | 0.2454313 | 6.67852 | 53865.933 | 97.87 |
| ^3B1 | 3 | 0.2825821 | 7.68945 | 62019.591 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1701564 | 4.63019 | 37345.017 | 90.43 |
| ^1B2 | 2 | 0.2499921 | 6.80263 | 54866.921 | 91.31 |
| ^1B2 | 3 | 0.2951998 | 8.03279 | 64788.863 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1565454 | 4.25982 | 34357.751 | 98.24 |
| ^3B2 | 2 | 0.2454313 | 6.67852 | 53865.933 | 97.87 |
| ^3B2 | 3 | 0.2825821 | 7.68945 | 62019.591 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2940329 | 8.00104 | 64532.753 | 91.13 |
| ^1A2 | 2 | 0.5428779 | 14.77246 | 119147.936 | 59.70 |
| ^1A2 | 3 | 0.5673538 | 15.43848 | 124519.768 | 76.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2938482 | 7.99602 | 64492.223 | 97.78 |
| ^3A2 | 2 | 0.5547096 | 15.09442 | 121744.691 | 97.77 |
| ^3A2 | 3 | 0.5738385 | 15.61494 | 125942.997 | 97.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9233210963
2 ^1A1 -7.8351402662
3 ^1A1 -7.8182989278
1 ^3A1 -7.9368267555
2 ^3A1 -7.8480041285
3 ^3A1 -7.8244319887
1 ^1B1 -7.8869105451
2 ^1B1 -7.8070748764
3 ^1B1 -7.7618671807
1 ^3B1 -7.9005215297
2 ^3B1 -7.8116357105
3 ^3B1 -7.7744849125
1 ^1B2 -7.8869105451
2 ^1B2 -7.8070748764
3 ^1B2 -7.7618671807
1 ^3B2 -7.9005215297
2 ^3B2 -7.8116357105
3 ^3B2 -7.7744849125
1 ^1A2 -7.7630341029
2 ^1A2 -7.5141890146
3 ^1A2 -7.4897131503
1 ^3A2 -7.7632187702
2 ^3A2 -7.5023573312
3 ^3A2 -7.4832284404
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0570669628
Total CC3 energy: -8.0571965709
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1334704 | 3.63192 | 29293.376 | 90.45 |
| ^1A1 | 2 | 0.2219146 | 6.03860 | 48704.634 | 91.25 |
| ^1A1 | 3 | 0.2387092 | 6.49561 | 52390.613 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1202141 | 3.27119 | 26383.941 | 98.67 |
| ^3A1 | 2 | 0.2090884 | 5.68959 | 45889.610 | 98.30 |
| ^3A1 | 3 | 0.2326272 | 6.33011 | 51055.762 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1700268 | 4.62666 | 37316.564 | 90.29 |
| ^1B1 | 2 | 0.2499277 | 6.80088 | 54852.783 | 91.19 |
| ^1B1 | 3 | 0.2951893 | 8.03251 | 64786.573 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1565040 | 4.25869 | 34348.649 | 98.21 |
| ^3B1 | 2 | 0.2454144 | 6.67807 | 53862.239 | 97.84 |
| ^3B1 | 3 | 0.2825769 | 7.68931 | 62018.450 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1700268 | 4.62666 | 37316.564 | 90.29 |
| ^1B2 | 2 | 0.2499277 | 6.80088 | 54852.783 | 91.19 |
| ^1B2 | 3 | 0.2951893 | 8.03251 | 64786.573 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1565040 | 4.25869 | 34348.649 | 98.21 |
| ^3B2 | 2 | 0.2454144 | 6.67807 | 53862.239 | 97.84 |
| ^3B2 | 3 | 0.2825769 | 7.68931 | 62018.450 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2940205 | 8.00071 | 64530.042 | 91.03 |
| ^1A2 | 2 | 0.5412704 | 14.72872 | 118795.125 | 54.98 |
| ^1A2 | 3 | 0.5666395 | 15.41905 | 124362.998 | 74.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2938472 | 7.99599 | 64492.007 | 97.75 |
| ^3A2 | 2 | 0.5546772 | 15.09353 | 121737.573 | 97.74 |
| ^3A2 | 3 | 0.5738133 | 15.61426 | 125937.469 | 97.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9237261271
2 ^1A1 -7.8352819264
3 ^1A1 -7.8184873711
1 ^3A1 -7.9369824894
2 ^3A1 -7.8481081210
3 ^3A1 -7.8245694010
1 ^1B1 -7.8871697942
2 ^1B1 -7.8072689000
3 ^1B1 -7.7620072215
1 ^3B1 -7.9006926104
2 ^3B1 -7.8117821522
3 ^3B1 -7.7746197202
1 ^1B2 -7.8871697942
2 ^1B2 -7.8072689000
3 ^1B2 -7.7620072215
1 ^3B2 -7.9006926104
2 ^3B2 -7.8117821522
3 ^3B2 -7.7746197202
1 ^1A2 -7.7631760619
2 ^1A2 -7.5159261499
3 ^1A2 -7.4905570548
1 ^3A2 -7.7633493644
2 ^3A2 -7.5025193726
3 ^3A2 -7.4833832337
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2052.467 526.131
Date and time (Linux) : Sat Jan 18 07:49:15 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 15 seconds
Total wall time used in DALTON: 8 minutes 47 seconds
Date and time (Linux) : Sat Jan 18 07:49:15 2020
Host name : nazare094.cluster
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