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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare109
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 -0.40193274 Isotope 1
1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.526943 0.000000 1.000000 0.000000
IC 2.526943 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 199996.17 MHz ( 6.671154 cm-1)
@ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.50 seconds
Total CPU time used in HERMIT: 2.85 seconds
Total wall time used in HERMIT: 0.74 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
-2.481805 -0.578702 -0.170973 -0.072521
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.82 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.93314183065 7.58D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.964952
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98243540751 1.59D-01 -4.93D-02 2 0 0 0
Virial theorem: -V/T = 1.997456
@ MULPOP Li 0.44; H -0.44;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98624609607 2.46D-02 -3.81D-03 2 0 0 0
Virial theorem: -V/T = 2.003475
@ MULPOP Li 0.34; H -0.34;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98638663299 3.80D-03 -1.41D-04 2 0 0 0
Virial theorem: -V/T = 2.003995
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 5 -7.98639260257 9.36D-04 -5.97D-06 2 0 0 0
Virial theorem: -V/T = 2.003932
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 6 -7.98639313455 2.11D-04 -5.32D-07 2 0 0 0
Virial theorem: -V/T = 2.003911
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 7 -7.98639316137 3.83D-05 -2.68D-08 2 0 0 0
Virial theorem: -V/T = 2.003907
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 8 -7.98639316216 2.77D-06 -7.90D-10 2 0 0 0
Virial theorem: -V/T = 2.003907
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 9 -7.98639316216 2.67D-07 -2.54D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986393162162 2.67D-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 -2.45418283 -0.29629622 -0.00626056 0.05154533 0.05788033
0.14034058 0.16609247 0.17489053 0.22738254 0.32228106
0.39319922 0.40830752 0.45388377 0.50475824 0.55427653
0.65317075 0.73539965 0.81260654 0.96068867 0.98882314
1.23568971 1.23650169
2 B1 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800
0.48527552 0.49251368 0.65171847 0.94131955 0.99889449
1.23935352 1.29556856 1.33966832 1.44953165 1.48855925
1.97046326 2.30957980 3.10139123 4.30115682 4.88356375
3 B2 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800
0.48527552 0.49251368 0.65171847 0.94131955 0.99889449
1.23935352 1.29556856 1.33966832 1.44953165 1.48855925
1.97046326 2.30957980 3.10139123 4.30115682 4.88356375
4 A2 0.16609247 0.45388377 0.50475824 0.98882314 1.23568971
1.23722017 1.35248758 1.96497982 2.53807730 6.33086010
8.50331450
E(LUMO) : -0.00626056 au (symmetry 1)
- E(HOMO) : -0.29629622 au (symmetry 1)
------------------------------------------
gap : 0.29003565 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.389 0.397
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986393162162
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.923893162162
@ Final gradient norm: 0.000000267163
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0024 -0.0054 -0.0074 0.0566 0.0071 0.0365 -0.0000
2 Li :s 0.0090 0.1703 -0.1047 -0.0284 0.0556 0.0504 -0.0000
3 Li :s 0.0250 0.0406 -8.2715 36.0956 2.4912 23.6189 -0.0000
4 Li :s -0.0060 0.3982 14.5687 -64.3471 -4.6114 -40.9662 0.0000
5 Li :s 0.0004 0.0318 -2.2003 6.7004 0.8163 3.0240 -0.0000
6 Li :pz -0.0211 0.0581 0.0326 0.0286 -0.0338 -0.0158 -0.0000
7 Li :pz 0.0388 0.1271 0.0992 0.0164 0.1291 0.2052 -0.0000
8 Li :pz 0.0028 0.0675 0.0489 0.5430 -1.5412 -0.9922 0.0000
9 Li :pz -0.0007 0.0096 0.4778 -0.1913 1.5816 0.5917 -0.0000
10 Li :dxx -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 -0.3992
11 Li :dyy -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 0.3992
12 Li :dzz -0.0013 0.0087 -0.0032 -0.0891 -0.1036 0.2934 -0.0000
13 Li :dxx -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 1.7897
14 Li :dyy -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 -1.7897
15 Li :dzz -0.0069 -0.0040 0.0027 0.4336 0.4354 -1.3223 0.0000
16 Li :dxx 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 -0.8994
17 Li :dyy 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 0.8994
18 Li :dzz 0.0004 -0.0202 -1.6593 6.9841 0.2458 5.5381 -0.0000
19 Li :fxxz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 -0.0141
20 Li :fyyz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 0.0141
21 Li :fzzz -0.0031 0.0032 -0.0012 0.0057 -0.0187 -0.0163 0.0000
22 Li :fxxz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 0.0437
23 Li :fyyz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 -0.0437
24 Li :fzzz -0.0035 -0.0009 0.0038 -0.0084 0.0356 0.0410 -0.0000
25 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 -0.1364
26 Li :g500 0.0006 -0.0001 0.0128 -0.0182 0.0299 -0.1190 0.0000
27 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 -0.1361
28 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 0.1364
29 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 0.1361
30 Li :g500 0.0003 0.0014 -0.0041 -0.0182 -0.0333 0.1090 -0.0000
31 H :s 0.0052 0.7576 0.1226 0.0231 -0.1512 0.1886 0.0000
32 H :s -0.0006 -0.0312 -0.0006 -0.0057 0.0259 -0.0437 0.0000
33 H :s 0.0021 -0.1116 -0.0263 0.0191 -0.0840 0.1219 -0.0000
34 H :s -0.0005 0.0474 0.0793 -0.0564 0.4193 -0.3535 0.0000
35 H :pz 0.0012 0.0001 0.0052 -0.0041 0.0142 -0.0292 -0.0000
36 H :pz -0.0049 -0.0074 -0.0195 0.0166 -0.0505 0.1110 0.0000
37 H :pz -0.0015 -0.0017 0.0037 0.0023 -0.0054 -0.0528 -0.0000
44 H :fxxz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 -0.0002
45 H :fyyz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 0.0002
46 H :fzzz 0.0004 0.0003 0.0020 -0.0017 0.0055 -0.0117 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0884 -0.0237 -0.0305 -0.0103 0.0166
2 Li :s 0.3467 -0.0120 -0.0453 0.1389 0.2857
3 Li :s 62.3761 -5.8651 -24.0703 -47.9767 -51.0369
4 Li :s -106.8547 13.6266 36.8901 85.6576 87.8962
5 Li :s 7.0437 -1.0598 -1.8132 -4.2233 -4.2021
6 Li :pz -0.0236 -0.0440 -0.0934 -0.0147 0.0067
7 Li :pz -0.3673 -0.2933 -2.1067 0.7789 -0.0973
8 Li :pz 0.7627 4.5674 -1.1986 1.1565 -1.1461
9 Li :pz -0.2939 -1.1497 -0.1835 -0.0841 0.2423
10 Li :dxx -0.0212 -0.1557 0.0846 0.1584 -0.4614
11 Li :dyy -0.0212 -0.1557 0.0846 0.1584 -0.4614
12 Li :dzz -0.1752 0.3693 -0.3074 -0.6858 0.3912
13 Li :dxx 0.1653 0.7095 -0.4187 -0.8665 2.0627
14 Li :dyy 0.1653 0.7095 -0.4187 -0.8665 2.0627
15 Li :dzz 0.9053 -1.5271 1.3286 3.3308 -2.0707
16 Li :dxx 12.4905 -1.8096 -4.3959 -10.3461 -11.3585
17 Li :dyy 12.4905 -1.8096 -4.3959 -10.3461 -11.3585
18 Li :dzz 12.1558 0.2416 -6.3840 -10.5802 -10.7149
19 Li :fxxz 0.0171 0.0467 0.0556 -0.0234 -0.0246
20 Li :fyyz 0.0171 0.0467 0.0556 -0.0234 -0.0246
21 Li :fzzz 0.0183 0.0419 0.0495 -0.0082 -0.0291
22 Li :fxxz -0.0589 -0.1377 -0.1276 0.0028 0.0818
23 Li :fyyz -0.0589 -0.1377 -0.1276 0.0028 0.0818
24 Li :fzzz -0.0389 -0.0450 -0.2265 0.0524 0.0661
25 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670
26 Li :g500 0.0240 -0.1106 0.0468 0.1005 -0.3341
27 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286
28 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670
29 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286
30 Li :g500 -0.0422 0.1219 -0.1179 -0.2510 0.1362
31 H :s -0.0370 -0.3988 0.3075 0.1253 -0.1428
32 H :s -0.0029 -0.1141 0.1085 0.0035 0.0200
33 H :s 0.0198 0.8502 -0.8257 0.2887 -0.2958
34 H :s -0.1879 -4.9118 6.4116 -3.4387 1.6242
35 H :pz -0.0081 0.0483 -0.1512 0.1955 -0.0792
36 H :pz 0.0261 -0.1762 0.5812 -0.7414 0.2877
37 H :pz 0.0061 0.2487 -0.3913 0.4403 -0.2227
41 H :dxx -0.0016 -0.0486 0.0575 -0.0268 0.0186
42 H :dyy -0.0016 -0.0486 0.0575 -0.0268 0.0186
43 H :dzz -0.0059 -0.0573 0.0498 -0.0416 0.0331
44 H :fxxz -0.0025 0.0186 -0.0578 0.0724 -0.0290
45 H :fyyz -0.0025 0.0186 -0.0578 0.0724 -0.0290
46 H :fzzz -0.0030 0.0172 -0.0573 0.0755 -0.0299
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0212 0.0715 -0.0271 -0.1031 -0.0285 0.0000 0.0214
2 Li :px 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043
3 Li :px -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165
4 Li :px 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097
5 Li :dxz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582
6 Li :dxz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263
7 Li :dxz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579
8 Li :fxxx -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600
9 Li :fxyy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600
10 Li :fxzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 0.0000 -0.2208
11 Li :fxxx 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952
12 Li :fxyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952
13 Li :fxzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420
14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340
15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340
16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316
17 H :px 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863
18 H :px 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535
19 H :px 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553
21 H :dxz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210
22 H :fxxx 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339
23 H :fxyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339
24 H :fxzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297
Orbital 8 9 10
1 Li :px -0.3419 -0.0030 -0.0485
2 Li :px 0.1813 -0.4932 -0.3026
3 Li :px -2.3661 0.1682 -0.0531
4 Li :px 0.6414 -0.0333 0.0119
5 Li :dxz 0.1456 1.2390 -2.9013
6 Li :dxz -0.3360 -5.4239 10.6176
7 Li :dxz 0.0233 0.4446 -1.3893
8 Li :fxxx -0.1720 -0.0018 -0.0110
9 Li :fxyy -0.1720 -0.0018 -0.0110
10 Li :fxzz -0.1826 0.0182 0.1102
11 Li :fxxx 0.4786 0.0792 0.0664
12 Li :fxyy 0.4786 0.0792 0.0664
13 Li :fxzz 0.5105 -0.6447 -0.1705
14 Li :g500 0.0378 0.3968 -1.0122
15 Li :g500 0.0378 0.3968 -1.0122
16 Li :g500 0.0396 0.4186 -1.0185
17 H :px -0.0137 1.0035 0.2326
18 H :px 0.0543 -3.6920 -0.8608
19 H :px -0.0455 2.6359 0.6390
21 H :dxz -0.0067 0.0028 -0.0248
22 H :fxxx -0.0054 0.3721 0.0876
23 H :fxyy -0.0054 0.3721 0.0876
24 H :fxzz -0.0038 0.3736 0.0857
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0212 0.0715 -0.0271 -0.1031 -0.0285 -0.0000 0.0214
2 Li :py 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043
3 Li :py -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165
4 Li :py 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097
5 Li :dyz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582
6 Li :dyz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263
7 Li :dyz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579
8 Li :fxxy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600
9 Li :fyyy -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600
10 Li :fyzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 -0.0000 -0.2208
11 Li :fxxy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952
12 Li :fyyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952
13 Li :fyzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420
14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340
15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340
16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316
17 H :py 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863
18 H :py 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535
19 H :py 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553
21 H :dyz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210
22 H :fxxy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339
23 H :fyyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339
24 H :fyzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297
Orbital 8 9 10
1 Li :py -0.3419 -0.0030 -0.0485
2 Li :py 0.1813 -0.4932 -0.3026
3 Li :py -2.3661 0.1682 -0.0531
4 Li :py 0.6414 -0.0333 0.0119
5 Li :dyz 0.1456 1.2390 -2.9013
6 Li :dyz -0.3360 -5.4239 10.6176
7 Li :dyz 0.0233 0.4446 -1.3893
8 Li :fxxy -0.1720 -0.0018 -0.0110
9 Li :fyyy -0.1720 -0.0018 -0.0110
10 Li :fyzz -0.1826 0.0182 0.1102
11 Li :fxxy 0.4786 0.0792 0.0664
12 Li :fyyy 0.4786 0.0792 0.0664
13 Li :fyzz 0.5105 -0.6447 -0.1705
14 Li :g500 0.0378 0.3968 -1.0122
15 Li :g500 0.0378 0.3968 -1.0122
16 Li :g500 0.0396 0.4186 -1.0185
17 H :py -0.0137 1.0035 0.2326
18 H :py 0.0543 -3.6920 -0.8608
19 H :py -0.0455 2.6359 0.6390
21 H :dyz -0.0067 0.0028 -0.0248
22 H :fxxy -0.0054 0.3721 0.0876
23 H :fyyy -0.0054 0.3721 0.0876
24 H :fyzz -0.0038 0.3736 0.0857
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7984 -1.6837 -0.7908 3.0971 -0.0000 0.0916 0.2372
2 Li :dxy 3.5794 7.8025 3.7337 -11.5168 0.0000 -0.3572 -0.8557
3 Li :dxy -1.7987 -1.6694 -0.7296 1.4478 -0.0000 0.0404 0.0903
4 Li :fxyz -0.0281 0.1532 -0.3656 -0.1457 -0.0000 0.4349 1.5250
5 Li :fxyz 0.0875 -0.5796 1.1450 0.0824 0.0000 -0.3265 -0.9785
6 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 0.2887 0.1395 0.0554
7 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 -0.2887 0.1395 0.0554
8 Li :g500 -0.2721 -0.5785 -0.3037 1.0784 0.0000 -0.6026 0.2506
10 H :dxy -0.0017 0.0054 -0.0075 -0.0012 0.0000 0.0220 0.0350
11 H :fxyz -0.0004 0.0003 -0.0029 0.0008 0.0000 -0.0148 0.0086
Orbital 8 9 10
1 Li :dxy -0.8293 -0.0324 0.0979
2 Li :dxy 9.9496 0.1775 -0.3162
3 Li :dxy -0.9618 -0.0077 0.0315
4 Li :fxyz 0.0049 -0.2724 0.1731
5 Li :fxyz -0.0072 -0.0470 -0.0897
6 Li :g500 -1.0984 0.0097 0.0208
7 Li :g500 -1.0984 0.0097 0.0208
8 Li :g500 -1.1009 -0.3176 0.1055
9 H :dxy -0.0003 -0.1524 -0.0460
10 H :dxy 0.0029 1.2210 -0.0635
11 H :fxyz -0.0033 0.0095 1.0116
Total CPU time used in SIRIUS : 1.47 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4542
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0154419739127274
Iter. 1: Coupled cluster CC2 energy : -8.0154377084287702
Iter. 2: Coupled cluster CC2 energy : -8.0155454680388694
Iter. 3: Coupled cluster CC2 energy : -8.0155523479013535
Iter. 4: Coupled cluster CC2 energy : -8.0155501986021456
Iter. 5: Coupled cluster CC2 energy : -8.0155508278805456
Iter. 6: Coupled cluster CC2 energy : -8.0155509819079018
Iter. 7: Coupled cluster CC2 energy : -8.0155509557278695
Iter. 8: Coupled cluster CC2 energy : -8.0155509571072336
CC2 energy converged to within 0.10D-07 is -8.015550957107
Final 2-norm of the CC vector function: 2.86451831D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total MP2 energy: -8.0154419739
Total CC2 energy: -8.0155509571
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1386597864 3.7731247228
2 0.2239992940 6.0953308522
3 0.2397620328 6.5242567926
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876891170685968
@@ 1 2 -7.791551663091113
@@ 1 3 -7.775788924340015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5146 %
Double Excitation Contribution : 4.4854 %
||T1||/||T2|| : 4.6146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.870687 |
| 1 1 | 2 1 | 2 | | 0.357308 |
| 1 1 | 3 1 | 3 | | -0.202211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087299 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057127 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.098030 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.062197 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.062247 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.052310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7119 %
Double Excitation Contribution : 4.2881 %
||T1||/||T2|| : 4.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.218257 |
| 1 1 | 2 1 | 2 | | 0.755074 |
| 1 1 | 3 1 | 3 | | 0.529340 |
| 1 1 | 6 1 | 6 | | -0.211286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069387 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.063219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076234 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051726 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.066482 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.055298 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.049619 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.047228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0032 %
Double Excitation Contribution : 3.9968 %
||T1||/||T2|| : 4.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.383895 |
| 1 1 | 2 1 | 2 | | -0.408115 |
| 1 1 | 3 1 | 3 | | 0.775542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048503 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.042250 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.053123 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.077081 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.058368 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.067663 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039984
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191130244 3.2412302726
2 0.2085489918 5.6749067412
3 0.2308756345 6.2824455947
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896437932661050
@@ 1 2 -7.807001965352800
@@ 1 3 -7.784675322620761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4796 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5204 %
||T1||/||T2|| : 13.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.823073 |
| 1 1 | 2 1 | 2 | | 0.314720 |
| 1 1 | 3 1 | 3 | | -0.338169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023846 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026186 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025863 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024977 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019268 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.014478 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.018702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2608 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7392 %
||T1||/||T2|| : 11.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.543117 |
| 1 1 | 3 1 | 3 | | 0.706047 |
| 1 1 | 4 1 | 4 | | -0.219046 |
| 1 1 | 7 1 | 7 | | 0.263335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.020632 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036438 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027536 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021777 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.021935 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.019853 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022571 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8915 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1085 %
||T1||/||T2|| : 9.4452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.530555 |
| 1 1 | 2 1 | 2 | | 0.633783 |
| 1 1 | 3 1 | 3 | | -0.328038 |
| 1 1 | 4 1 | 4 | | 0.269486 |
| 1 1 | 6 1 | 6 | | -0.290043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.035507 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.049940 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033551 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.028149 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.022508 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028093 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022042 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024858 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.022299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021057
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742773845 4.7423288696
2 0.2513443904 6.8394287758
3 0.2980972454 8.1116386766
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841273572575282
@@ 2 2 -7.764206566719986
@@ 2 3 -7.717453711703811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0658 %
Double Excitation Contribution : 4.9342 %
||T1||/||T2|| : 4.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.790171 |
| 2 1 | 2 1 | 2 | | 0.520062 |
| 2 1 | 3 1 | 3 | | -0.197000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083140 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079865 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067727 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061629 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055007 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056772 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.047247 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3186 %
Double Excitation Contribution : 4.6814 %
||T1||/||T2|| : 4.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.558873 |
| 2 1 | 2 1 | 2 | | 0.760252 |
| 2 1 | 4 1 | 4 | | -0.232533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058548 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066235 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.054516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.044048 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073471 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072160 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.060235 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057426 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.052312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.069886 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082589 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065955 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.085265 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066256 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040912
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1594744705 4.3395210886
2 0.2462578922 6.7010181203
3 0.2831125406 7.7038841180
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856076486603612
@@ 2 2 -7.769293064872949
@@ 2 3 -7.732438416466306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3729 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6271 %
||T1||/||T2|| : 12.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.721850 |
| 2 1 | 2 1 | 2 | | 0.563896 |
| 2 1 | 3 1 | 3 | | -0.329764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026946 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028938 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022323 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025158 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022115 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.015969 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0694 %
||T1||/||T2|| : 9.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673678 |
| 2 1 | 2 1 | 2 | | -0.641861 |
| 2 1 | 3 1 | 3 | | 0.240073 |
| 2 1 | 4 1 | 4 | | 0.224728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035694 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028531 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.032634 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028463 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028281 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028985 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.021927 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8451 %
||T1||/||T2|| : 10.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.407003 |
| 2 1 | 3 1 | 3 | | 0.876288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019682 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022669 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019035 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020713 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.035681 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033706 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025991 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.025253 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018386
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742773845 4.7423288696
2 0.2513443904 6.8394287758
3 0.2980972454 8.1116386766
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841273572575281
@@ 3 2 -7.764206566719984
@@ 3 3 -7.717453711703803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0658 %
Double Excitation Contribution : 4.9342 %
||T1||/||T2|| : 4.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.790171 |
| 3 1 | 2 1 | 2 | | 0.520062 |
| 3 1 | 3 1 | 3 | | -0.197000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083140 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079865 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067727 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061629 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.055007 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.056772 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.047247 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3186 %
Double Excitation Contribution : 4.6814 %
||T1||/||T2|| : 4.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.558873 |
| 3 1 | 2 1 | 2 | | 0.760252 |
| 3 1 | 4 1 | 4 | | -0.232533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058548 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066235 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.054516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.044048 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073471 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072160 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.060235 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057426 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.052312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.069886 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082589 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065955 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.085265 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066256 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040912
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1594744705 4.3395210886
2 0.2462578922 6.7010181203
3 0.2831125406 7.7038841180
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856076486603613
@@ 3 2 -7.769293064872945
@@ 3 3 -7.732438416466301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3729 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6271 %
||T1||/||T2|| : 12.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.721850 |
| 3 1 | 2 1 | 2 | | 0.563896 |
| 3 1 | 3 1 | 3 | | -0.329764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026946 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028938 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022323 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025158 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022115 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.015969 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0694 %
||T1||/||T2|| : 9.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673678 |
| 3 1 | 2 1 | 2 | | -0.641861 |
| 3 1 | 3 1 | 3 | | 0.240073 |
| 3 1 | 4 1 | 4 | | 0.224728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035694 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028531 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.032634 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028463 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028281 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.028985 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.021927 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8451 %
||T1||/||T2|| : 10.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.407003 |
| 3 1 | 3 1 | 3 | | 0.876288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019682 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022669 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019035 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020713 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.035681 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033706 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025991 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.025253 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018386
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957495023 8.0477533370
2 0.5581573395 15.1882338146
3 0.5786749904 15.7465474976
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.719801454806651
@@ 4 2 -7.457393617614273
@@ 4 3 -7.436875966666578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3260 %
Double Excitation Contribution : 4.6740 %
||T1||/||T2|| : 4.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.092448 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.092180 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.080461 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.074054 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6075 %
Double Excitation Contribution : 5.3925 %
||T1||/||T2|| : 4.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.807029 |
| 4 1 | 3 1 | 3 | | 0.523777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.050060 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.074608 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.071018 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.062965 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.055480 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.050208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1202 %
Double Excitation Contribution : 4.8798 %
||T1||/||T2|| : 4.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.536687 |
| 4 1 | 3 1 | 3 | | -0.810369 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.051939 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.044284 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.056662 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.051688 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.056376 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058614 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.054246 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.056699 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.048122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968196115 8.0768724888
2 0.5593715898 15.2212752458
3 0.5773021908 15.7091917193
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718731345636620
@@ 4 2 -7.456179367321192
@@ 4 3 -7.438248766301601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9239 %
||T1||/||T2|| : 10.3556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.041338 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042784 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.034083 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.036569 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032124 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022006 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.021668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1360 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8640 %
||T1||/||T2|| : 10.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.750237 |
| 4 1 | 3 1 | 3 | | -0.637819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.031386 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030791 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026758 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024802 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022025 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.019397 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1302 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8698 %
||T1||/||T2|| : 10.6757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.644172 |
| 4 1 | 3 1 | 3 | | 0.754954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029435 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028787 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024159 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.023287 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.020499 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.026514 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026321 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021486 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.021640 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018653
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0155509571072336
Iter. 1: Coupled cluster CCSD energy : -8.0203780865215606
Iter. 2: Coupled cluster CCSD energy : -8.0231286231850412
Iter. 3: Coupled cluster CCSD energy : -8.0232327176213243
Iter. 4: Coupled cluster CCSD energy : -8.0232749284098048
Iter. 5: Coupled cluster CCSD energy : -8.0232918220843672
Iter. 6: Coupled cluster CCSD energy : -8.0232918979105534
Iter. 7: Coupled cluster CCSD energy : -8.0232904947496095
Iter. 8: Coupled cluster CCSD energy : -8.0232922526976704
Iter. 9: Coupled cluster CCSD energy : -8.0232922660197374
Iter. 10: Coupled cluster CCSD energy : -8.0232922514173470
Iter. 11: Coupled cluster CCSD energy : -8.0232922596927931
CCSD energy converged to within 0.10D-07 is -8.023292259693
Final 2-norm of the CC vector function: 1.25098298D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0155509571
Total CCSD energy: -8.0232922597
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293429236 3.5195999887
2 0.2169295465 5.9029532358
3 0.2334177865 6.3516210702
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893949336100745
@@ 1 2 -7.806362713212854
@@ 1 3 -7.789874473182068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9301 %
Double Excitation Contribution : 10.0699 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.838807 |
| 1 1 | 2 1 | 2 | | 0.350760 |
| 1 1 | 3 1 | 3 | | -0.207244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1912 %
Double Excitation Contribution : 8.8088 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.716835 |
| 1 1 | 3 1 | 3 | | 0.549617 |
| 1 1 | 6 1 | 6 | | -0.206880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.407302 |
| 1 1 | 2 1 | 2 | | -0.422508 |
| 1 1 | 3 1 | 3 | | 0.723894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1154826714 3.1424433408
2 0.2041960831 5.5564580721
3 0.2259648253 6.1488156788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907809588302829
@@ 1 2 -7.819096176567417
@@ 1 3 -7.797327434405246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3533 %
||T1||/||T2|| : 8.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829196 |
| 1 1 | 2 1 | 2 | | 0.328224 |
| 1 1 | 3 1 | 3 | | -0.318934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7670 %
||T1||/||T2|| : 7.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.558871 |
| 1 1 | 3 1 | 3 | | 0.704510 |
| 1 1 | 4 1 | 4 | | -0.214301 |
| 1 1 | 7 1 | 7 | | 0.253096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1885 %
||T1||/||T2|| : 6.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.521023 |
| 1 1 | 2 1 | 2 | | 0.609954 |
| 1 1 | 3 1 | 3 | | -0.378561 |
| 1 1 | 4 1 | 4 | | 0.264527 |
| 1 1 | 6 1 | 6 | | -0.284521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029587
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652616260 4.4969976001
2 0.2445604053 6.6548271515
3 0.2896141678 7.8808023934
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858030633698590
@@ 2 2 -7.778731854379566
@@ 2 3 -7.733678091865371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.755118 |
| 2 1 | 2 1 | 2 | | 0.517610 |
| 2 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567341 |
| 2 1 | 2 1 | 2 | | 0.723083 |
| 2 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529047709 4.1607504677
2 0.2404633589 6.5433408470
3 0.2763147592 7.5189070764
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870387488821958
@@ 2 2 -7.782828900807604
@@ 2 3 -7.746977500457468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.719488 |
| 2 1 | 2 1 | 2 | | 0.565153 |
| 2 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.666079 |
| 2 1 | 2 1 | 2 | | -0.647822 |
| 2 1 | 3 1 | 3 | | 0.215293 |
| 2 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.368483 |
| 2 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652616260 4.4969976001
2 0.2445604053 6.6548271515
3 0.2896141678 7.8808023934
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858030633698590
@@ 3 2 -7.778731854379568
@@ 3 3 -7.733678091865372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.755118 |
| 3 1 | 2 1 | 2 | | 0.517610 |
| 3 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567341 |
| 3 1 | 2 1 | 2 | | 0.723083 |
| 3 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529047709 4.1607504677
2 0.2404633589 6.5433408470
3 0.2763147592 7.5189070764
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870387488821960
@@ 3 2 -7.782828900807603
@@ 3 3 -7.746977500457470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.719488 |
| 3 1 | 2 1 | 2 | | 0.565153 |
| 3 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.666079 |
| 3 1 | 2 1 | 2 | | -0.647822 |
| 3 1 | 3 1 | 3 | | 0.215293 |
| 3 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.368483 |
| 3 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883139426 7.8454214639
2 0.5359607689 14.5842344047
3 0.5603275067 15.2472870691
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.734978317139933
@@ 4 2 -7.487331490767048
@@ 4 3 -7.462964752961190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6463 %
Double Excitation Contribution : 9.3537 %
||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 | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1909 %
Double Excitation Contribution : 48.8091 %
||T1||/||T2|| : 1.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.379777 |
| 4 1 | 3 1 | 3 | | 0.592679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198583 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.143096
Printed all double excitations greater than 0.139727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6825 %
Double Excitation Contribution : 26.3175 %
||T1||/||T2|| : 1.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.845934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.171677
Printed all double excitations greater than 0.102601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2881713987 7.8415426473
2 0.5499339801 14.9644648228
3 0.5684114612 15.4672626599
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.735120861030524
@@ 4 2 -7.473358279584274
@@ 4 3 -7.454880798497176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3568 %
||T1||/||T2|| : 6.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5929 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4071 %
||T1||/||T2|| : 6.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.768251 |
| 4 1 | 3 1 | 3 | | -0.602459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6667 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3333 %
||T1||/||T2|| : 6.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.606628 |
| 4 1 | 3 1 | 3 | | 0.775902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0232922596927931
Iter. 1: Coupled cluster CC3 energy : -8.0232922675613114
CC3 energy converged to within 0.10D-07 is -8.023292267561
Final 2-norm of the CC vector function: 3.98033391D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0232922597
Total CC3 energy: -8.0232922676
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.233418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293429442 3.5196005503
2 0.2169295479 5.9029532746
3 0.2334177933 6.3516212542
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893949323329169
@@ 1 2 -7.806362719653497
@@ 1 3 -7.789874474289161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9301 %
Double Excitation Contribution : 10.0699 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.838807 |
| 1 1 | 2 1 | 2 | | 0.350760 |
| 1 1 | 3 1 | 3 | | -0.207244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1912 %
Double Excitation Contribution : 8.8088 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.716835 |
| 1 1 | 3 1 | 3 | | 0.549617 |
| 1 1 | 6 1 | 6 | | -0.206880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.407303 |
| 1 1 | 2 1 | 2 | | -0.422509 |
| 1 1 | 3 1 | 3 | | 0.723893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
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= 0.233418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129343 3.519601
2 0.216930 5.902953
3 0.233418 6.351621
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 -7.789874474289102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9301 %
Double Excitation Contribution : 10.0699 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.838807 |
| 1 1 | 2 1 | 2 | | 0.350760 |
| 1 1 | 3 1 | 3 | | -0.207244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1912 %
Double Excitation Contribution : 8.8088 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.716835 |
| 1 1 | 3 1 | 3 | | 0.549617 |
| 1 1 | 6 1 | 6 | | -0.206880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.407303 |
| 1 1 | 2 1 | 2 | | -0.422509 |
| 1 1 | 3 1 | 3 | | 0.723893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.073813 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.091301 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083729 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.099900 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.077830 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.062590 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.058300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
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= 0.216930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129343 3.519601
2 0.216930 5.902953
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 -7.806362719653636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9301 %
Double Excitation Contribution : 10.0699 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.838807 |
| 1 1 | 2 1 | 2 | | 0.350760 |
| 1 1 | 3 1 | 3 | | -0.207244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1912 %
Double Excitation Contribution : 8.8088 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.716835 |
| 1 1 | 3 1 | 3 | | 0.549617 |
| 1 1 | 6 1 | 6 | | -0.206880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079485 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.085802 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072475 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088254 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.079965 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.059592 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.062036 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.069392 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.080894 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059359
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129343 3.519601
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.893949323329142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9301 %
Double Excitation Contribution : 10.0699 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.838807 |
| 1 1 | 2 1 | 2 | | 0.350760 |
| 1 1 | 3 1 | 3 | | -0.207244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070392 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.130882 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.099831 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.100739 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.082684 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078995 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.073767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063466
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.225965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1154826609 3.1424430552
2 0.2041960999 5.5564585296
3 0.2259648328 6.1488158844
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907809606666501
@@ 1 2 -7.819096167623313
@@ 1 3 -7.797327434718984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3533 %
||T1||/||T2|| : 8.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829196 |
| 1 1 | 2 1 | 2 | | 0.328224 |
| 1 1 | 3 1 | 3 | | -0.318934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7670 %
||T1||/||T2|| : 7.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.558871 |
| 1 1 | 3 1 | 3 | | 0.704510 |
| 1 1 | 4 1 | 4 | | -0.214301 |
| 1 1 | 7 1 | 7 | | 0.253096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1885 %
||T1||/||T2|| : 6.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.521023 |
| 1 1 | 2 1 | 2 | | 0.609954 |
| 1 1 | 3 1 | 3 | | -0.378561 |
| 1 1 | 4 1 | 4 | | 0.264527 |
| 1 1 | 6 1 | 6 | | -0.284521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029587
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= 0.225965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115483 3.142443
2 0.204196 5.556459
3 0.225965 6.148816
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 -7.797327434718963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3533 %
||T1||/||T2|| : 8.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829196 |
| 1 1 | 2 1 | 2 | | 0.328224 |
| 1 1 | 3 1 | 3 | | -0.318934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7670 %
||T1||/||T2|| : 7.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.558871 |
| 1 1 | 3 1 | 3 | | 0.704510 |
| 1 1 | 4 1 | 4 | | -0.214301 |
| 1 1 | 7 1 | 7 | | 0.253096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1885 %
||T1||/||T2|| : 6.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.521023 |
| 1 1 | 2 1 | 2 | | 0.609954 |
| 1 1 | 3 1 | 3 | | -0.378561 |
| 1 1 | 4 1 | 4 | | 0.264527 |
| 1 1 | 6 1 | 6 | | -0.284521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043047 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.057213 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039729 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032388 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032337 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035023 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029587
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= 0.204196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115483 3.142443
2 0.204196 5.556459
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 -7.819096167623353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3533 %
||T1||/||T2|| : 8.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829196 |
| 1 1 | 2 1 | 2 | | 0.328224 |
| 1 1 | 3 1 | 3 | | -0.318934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7670 %
||T1||/||T2|| : 7.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.558871 |
| 1 1 | 3 1 | 3 | | 0.704510 |
| 1 1 | 4 1 | 4 | | -0.214301 |
| 1 1 | 7 1 | 7 | | 0.253096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030808 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045161 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043884 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.032619 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.037393 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.032799 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026586
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115483 3.142443
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.907809606666501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3533 %
||T1||/||T2|| : 8.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829196 |
| 1 1 | 2 1 | 2 | | 0.328224 |
| 1 1 | 3 1 | 3 | | -0.318934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.032904 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037412 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041542 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039607 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031882 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026576 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.289614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652616300 4.4969977103
2 0.2445604088 6.6548272477
3 0.2896141702 7.8808024577
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858030637515275
@@ 2 2 -7.778731858714521
@@ 2 3 -7.733678097371192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.755118 |
| 2 1 | 2 1 | 2 | | 0.517610 |
| 2 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567341 |
| 2 1 | 2 1 | 2 | | 0.723083 |
| 2 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
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= 0.289614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
2 0.244560 6.654827
3 0.289614 7.880802
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 -7.733678097371192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.755118 |
| 2 1 | 2 1 | 2 | | 0.517610 |
| 2 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567341 |
| 2 1 | 2 1 | 2 | | 0.723083 |
| 2 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
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= 0.244560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
2 0.244560 6.654827
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.778731858714522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.755118 |
| 2 1 | 2 1 | 2 | | 0.517610 |
| 2 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567341 |
| 2 1 | 2 1 | 2 | | 0.723083 |
| 2 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.858030637515275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.755118 |
| 2 1 | 2 1 | 2 | | 0.517610 |
| 2 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.276315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529047787 4.1607506814
2 0.2404633664 6.5433410521
3 0.2763147692 7.5189073469
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870387488835725
@@ 2 2 -7.782828901138680
@@ 2 3 -7.746977498386276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.719488 |
| 2 1 | 2 1 | 2 | | 0.565153 |
| 2 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.666079 |
| 2 1 | 2 1 | 2 | | -0.647822 |
| 2 1 | 3 1 | 3 | | 0.215293 |
| 2 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.368483 |
| 2 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
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= 0.276315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
2 0.240463 6.543341
3 0.276315 7.518907
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 -7.746977498386275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.719488 |
| 2 1 | 2 1 | 2 | | 0.565153 |
| 2 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.666079 |
| 2 1 | 2 1 | 2 | | -0.647822 |
| 2 1 | 3 1 | 3 | | 0.215293 |
| 2 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.368483 |
| 2 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
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= 0.240463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
2 0.240463 6.543341
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.782828901138679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.719488 |
| 2 1 | 2 1 | 2 | | 0.565153 |
| 2 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.666079 |
| 2 1 | 2 1 | 2 | | -0.647822 |
| 2 1 | 3 1 | 3 | | 0.215293 |
| 2 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.870387488835725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.719488 |
| 2 1 | 2 1 | 2 | | 0.565153 |
| 2 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.289614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652616300 4.4969977103
2 0.2445604088 6.6548272477
3 0.2896141702 7.8808024577
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858030637515276
@@ 3 2 -7.778731858714524
@@ 3 3 -7.733678097371204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.755118 |
| 3 1 | 2 1 | 2 | | 0.517610 |
| 3 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567341 |
| 3 1 | 2 1 | 2 | | 0.723083 |
| 3 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
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= 0.289614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
2 0.244560 6.654827
3 0.289614 7.880802
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 -7.733678097371204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.755118 |
| 3 1 | 2 1 | 2 | | 0.517610 |
| 3 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567341 |
| 3 1 | 2 1 | 2 | | 0.723083 |
| 3 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7578 %
Double Excitation Contribution : 9.2422 %
||T1||/||T2|| : 3.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.918422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.101725 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118715 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.099653 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.125503 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.103675 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.069617 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.066629 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060802
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= 0.244560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
2 0.244560 6.654827
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.778731858714524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.755118 |
| 3 1 | 2 1 | 2 | | 0.517610 |
| 3 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7787 %
Double Excitation Contribution : 9.2213 %
||T1||/||T2|| : 3.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567341 |
| 3 1 | 2 1 | 2 | | 0.723083 |
| 3 1 | 4 1 | 4 | | -0.231846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064584 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074428 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.075141 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067625 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.088853 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090357 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.083116 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084775 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.074744 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066806 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190556
Printed all double excitations greater than 0.060733
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165262 4.496998
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.858030637515275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8235 %
Double Excitation Contribution : 10.1765 %
||T1||/||T2|| : 2.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.755118 |
| 3 1 | 2 1 | 2 | | 0.517610 |
| 3 1 | 3 1 | 3 | | -0.203945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095338 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092627 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.080591 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066638 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.069524 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070732 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069002 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189551
Printed all double excitations greater than 0.063801
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.276315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529047787 4.1607506814
2 0.2404633664 6.5433410521
3 0.2763147692 7.5189073469
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870387488835725
@@ 3 2 -7.782828901138680
@@ 3 3 -7.746977498386284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.719488 |
| 3 1 | 2 1 | 2 | | 0.565153 |
| 3 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.666079 |
| 3 1 | 2 1 | 2 | | -0.647822 |
| 3 1 | 3 1 | 3 | | 0.215293 |
| 3 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.368483 |
| 3 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
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= 0.276315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
2 0.240463 6.543341
3 0.276315 7.518907
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 -7.746977498386284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.719488 |
| 3 1 | 2 1 | 2 | | 0.565153 |
| 3 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.666079 |
| 3 1 | 2 1 | 2 | | -0.647822 |
| 3 1 | 3 1 | 3 | | 0.215293 |
| 3 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8910 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1090 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.368483 |
| 3 1 | 3 1 | 3 | | 0.885865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.051874 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050958 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041705 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.044940 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043662 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033057 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029045
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= 0.240463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
2 0.240463 6.543341
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.782828901138680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.719488 |
| 3 1 | 2 1 | 2 | | 0.565153 |
| 3 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2531 %
||T1||/||T2|| : 6.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.666079 |
| 3 1 | 2 1 | 2 | | -0.647822 |
| 3 1 | 3 1 | 3 | | 0.215293 |
| 3 1 | 4 1 | 4 | | 0.232688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039914 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036292 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.044478 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040382 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.037419 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.039603 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.033402 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.036593 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152905 4.160751
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.870387488835726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8995 %
||T1||/||T2|| : 7.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.719488 |
| 3 1 | 2 1 | 2 | | 0.565153 |
| 3 1 | 3 1 | 3 | | -0.316501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039811 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042531 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036315 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040730 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035845 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029106 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030778 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029564 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030725 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.560328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883139459 7.8454215554
2 0.5359607744 14.5842345529
3 0.5603275113 15.2472871921
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.734978321646650
@@ 4 2 -7.487331493189868
@@ 4 3 -7.462964756308852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6463 %
Double Excitation Contribution : 9.3537 %
||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 | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1909 %
Double Excitation Contribution : 48.8091 %
||T1||/||T2|| : 1.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.379777 |
| 4 1 | 3 1 | 3 | | 0.592679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.143096
Printed all double excitations greater than 0.139727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6825 %
Double Excitation Contribution : 26.3175 %
||T1||/||T2|| : 1.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.845934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.171677
Printed all double excitations greater than 0.102601
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= 0.560328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288314 7.845422
2 0.535961 14.584235
3 0.560328 15.247287
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 -7.462964756308851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6463 %
Double Excitation Contribution : 9.3537 %
||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 | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1909 %
Double Excitation Contribution : 48.8091 %
||T1||/||T2|| : 1.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.379777 |
| 4 1 | 3 1 | 3 | | 0.592679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.143096
Printed all double excitations greater than 0.139727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6825 %
Double Excitation Contribution : 26.3175 %
||T1||/||T2|| : 1.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.845934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.149633 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135076 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.136676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135076 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109071 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.136677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109071 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107431 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.112581 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.113030 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.104959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.171677
Printed all double excitations greater than 0.102601
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= 0.535961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288314 7.845422
2 0.535961 14.584235
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.487331493189867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6463 %
Double Excitation Contribution : 9.3537 %
||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 | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1909 %
Double Excitation Contribution : 48.8091 %
||T1||/||T2|| : 1.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.379777 |
| 4 1 | 3 1 | 3 | | 0.592679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.186600 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.198582 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.183694 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.198582 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.196073 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.196894 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.183694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.196894 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.160293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.143096
Printed all double excitations greater than 0.139727
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288314 7.845422
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.734978321646651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6463 %
Double Excitation Contribution : 9.3537 %
||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 | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.112913 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119718 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.104210 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.114494 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100469 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079230 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.066515 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.568411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2881714073 7.8415428822
2 0.5499339896 14.9644650807
3 0.5684114712 15.4672629315
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.735120860267058
@@ 4 2 -7.473358277976951
@@ 4 3 -7.454880796385933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3568 %
||T1||/||T2|| : 6.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5929 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4071 %
||T1||/||T2|| : 6.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.768251 |
| 4 1 | 3 1 | 3 | | -0.602459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6667 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3333 %
||T1||/||T2|| : 6.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.606628 |
| 4 1 | 3 1 | 3 | | 0.775902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
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= 0.568411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288171 7.841543
2 0.549934 14.964465
3 0.568411 15.467263
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 -7.454880796385933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3568 %
||T1||/||T2|| : 6.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5929 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4071 %
||T1||/||T2|| : 6.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.768251 |
| 4 1 | 3 1 | 3 | | -0.602459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6667 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3333 %
||T1||/||T2|| : 6.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.606628 |
| 4 1 | 3 1 | 3 | | 0.775902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036752 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038519 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.034283 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.036147 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031772 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.043357 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045585 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038715 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042710 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037286 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
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= 0.549934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288171 7.841543
2 0.549934 14.964465
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 -7.473358277976952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3568 %
||T1||/||T2|| : 6.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5929 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4071 %
||T1||/||T2|| : 6.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.768251 |
| 4 1 | 3 1 | 3 | | -0.602459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.045979 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.047275 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042893 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043583 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037566 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.034371 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035654 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034818 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034923 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031029
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288171 7.841543
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.735120860267058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3568 %
||T1||/||T2|| : 6.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.057792 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061373 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052848 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.058868 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051683 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041266 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034189 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030704
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9863931622
Total MP2 energy: -8.0154419739
Total CC2 energy: -8.0155509571
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1386598 | 3.77312 | 30432.305 | 95.51 |
| ^1A1 | 2 | 0.2239993 | 6.09533 | 49162.162 | 95.71 |
| ^1A1 | 3 | 0.2397620 | 6.52426 | 52621.683 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1191130 | 3.24123 | 26142.287 | 99.48 |
| ^3A1 | 2 | 0.2085490 | 5.67491 | 45771.213 | 99.26 |
| ^3A1 | 3 | 0.2308756 | 6.28245 | 50671.344 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1742774 | 4.74233 | 38249.464 | 95.07 |
| ^1B1 | 2 | 0.2513444 | 6.83943 | 55163.717 | 95.32 |
| ^1B1 | 3 | 0.2980972 | 8.11164 | 65424.782 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1594745 | 4.33952 | 35000.600 | 99.37 |
| ^3B1 | 2 | 0.2462579 | 6.70102 | 54047.360 | 98.93 |
| ^3B1 | 3 | 0.2831125 | 7.70388 | 62136.020 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1742774 | 4.74233 | 38249.464 | 95.07 |
| ^1B2 | 2 | 0.2513444 | 6.83943 | 55163.717 | 95.32 |
| ^1B2 | 3 | 0.2980972 | 8.11164 | 65424.782 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1594745 | 4.33952 | 35000.600 | 99.37 |
| ^3B2 | 2 | 0.2462579 | 6.70102 | 54047.360 | 98.93 |
| ^3B2 | 3 | 0.2831125 | 7.70388 | 62136.020 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2957495 | 8.04775 | 64909.512 | 95.33 |
| ^1A2 | 2 | 0.5581573 | 15.18823 | 122501.375 | 94.61 |
| ^1A2 | 3 | 0.5786750 | 15.74655 | 127004.479 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2968196 | 8.07687 | 65144.374 | 99.08 |
| ^3A2 | 2 | 0.5593716 | 15.22128 | 122767.872 | 99.14 |
| ^3A2 | 3 | 0.5773022 | 15.70919 | 126703.184 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8768911707
2 ^1A1 -7.7915516631
3 ^1A1 -7.7757889243
1 ^3A1 -7.8964379327
2 ^3A1 -7.8070019654
3 ^3A1 -7.7846753226
1 ^1B1 -7.8412735726
2 ^1B1 -7.7642065667
3 ^1B1 -7.7174537117
1 ^3B1 -7.8560764866
2 ^3B1 -7.7692930649
3 ^3B1 -7.7324384165
1 ^1B2 -7.8412735726
2 ^1B2 -7.7642065667
3 ^1B2 -7.7174537117
1 ^3B2 -7.8560764866
2 ^3B2 -7.7692930649
3 ^3B2 -7.7324384165
1 ^1A2 -7.7198014548
2 ^1A2 -7.4573936176
3 ^1A2 -7.4368759667
1 ^3A2 -7.7187313456
2 ^3A2 -7.4561793673
3 ^3A2 -7.4382487663
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0155509571
Total CCSD energy: -8.0232922597
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1293429 | 3.51960 | 28387.490 | 89.93 |
| ^1A1 | 2 | 0.2169295 | 5.90295 | 47610.532 | 91.19 |
| ^1A1 | 3 | 0.2334178 | 6.35162 | 51229.282 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1154827 | 3.14244 | 25345.516 | 98.65 |
| ^3A1 | 2 | 0.2041961 | 5.55646 | 44815.860 | 98.23 |
| ^3A1 | 3 | 0.2259648 | 6.14882 | 49593.546 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1652616 | 4.49700 | 36270.734 | 89.82 |
| ^1B1 | 2 | 0.2445604 | 6.65483 | 53674.804 | 90.78 |
| ^1B1 | 3 | 0.2896142 | 7.88080 | 63562.962 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1529048 | 4.16075 | 33558.718 | 98.10 |
| ^3B1 | 2 | 0.2404634 | 6.54334 | 52775.607 | 97.75 |
| ^3B1 | 3 | 0.2763148 | 7.51891 | 60644.079 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1652616 | 4.49700 | 36270.734 | 89.82 |
| ^1B2 | 2 | 0.2445604 | 6.65483 | 53674.804 | 90.78 |
| ^1B2 | 3 | 0.2896142 | 7.88080 | 63562.962 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1529048 | 4.16075 | 33558.718 | 98.10 |
| ^3B2 | 2 | 0.2404634 | 6.54334 | 52775.607 | 97.75 |
| ^3B2 | 3 | 0.2763148 | 7.51891 | 60644.079 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2883139 | 7.84542 | 63277.596 | 90.65 |
| ^1A2 | 2 | 0.5359608 | 14.58423 | 117629.791 | 51.19 |
| ^1A2 | 3 | 0.5603275 | 15.24729 | 122977.672 | 73.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2881714 | 7.84154 | 63246.311 | 97.64 |
| ^3A2 | 2 | 0.5499340 | 14.96446 | 120696.556 | 97.59 |
| ^3A2 | 3 | 0.5684115 | 15.46726 | 124751.895 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8939493361
2 ^1A1 -7.8063627132
3 ^1A1 -7.7898744732
1 ^3A1 -7.9078095883
2 ^3A1 -7.8190961766
3 ^3A1 -7.7973274344
1 ^1B1 -7.8580306337
2 ^1B1 -7.7787318544
3 ^1B1 -7.7336780919
1 ^3B1 -7.8703874888
2 ^3B1 -7.7828289008
3 ^3B1 -7.7469775005
1 ^1B2 -7.8580306337
2 ^1B2 -7.7787318544
3 ^1B2 -7.7336780919
1 ^3B2 -7.8703874888
2 ^3B2 -7.7828289008
3 ^3B2 -7.7469775005
1 ^1A2 -7.7349783171
2 ^1A2 -7.4873314908
3 ^1A2 -7.4629647530
1 ^3A2 -7.7351208610
2 ^3A2 -7.4733582796
3 ^3A2 -7.4548807985
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0232922597
Total CC3 energy: -8.0232922676
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1293429 | 3.51960 | 28387.495 | 89.93 |
| ^1A1 | 2 | 0.2169295 | 5.90295 | 47610.532 | 91.19 |
| ^1A1 | 3 | 0.2334178 | 6.35162 | 51229.284 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1154827 | 3.14244 | 25345.514 | 98.65 |
| ^3A1 | 2 | 0.2041961 | 5.55646 | 44815.863 | 98.23 |
| ^3A1 | 3 | 0.2259648 | 6.14882 | 49593.548 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1652616 | 4.49700 | 36270.735 | 89.82 |
| ^1B1 | 2 | 0.2445604 | 6.65483 | 53674.805 | 90.78 |
| ^1B1 | 3 | 0.2896142 | 7.88080 | 63562.963 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1529048 | 4.16075 | 33558.720 | 98.10 |
| ^3B1 | 2 | 0.2404634 | 6.54334 | 52775.608 | 97.75 |
| ^3B1 | 3 | 0.2763148 | 7.51891 | 60644.082 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1652616 | 4.49700 | 36270.735 | 89.82 |
| ^1B2 | 2 | 0.2445604 | 6.65483 | 53674.805 | 90.78 |
| ^1B2 | 3 | 0.2896142 | 7.88080 | 63562.963 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1529048 | 4.16075 | 33558.720 | 98.10 |
| ^3B2 | 2 | 0.2404634 | 6.54334 | 52775.608 | 97.75 |
| ^3B2 | 3 | 0.2763148 | 7.51891 | 60644.082 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2883139 | 7.84542 | 63277.596 | 90.65 |
| ^1A2 | 2 | 0.5359608 | 14.58423 | 117629.792 | 51.19 |
| ^1A2 | 3 | 0.5603275 | 15.24729 | 122977.673 | 73.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2881714 | 7.84154 | 63246.313 | 97.64 |
| ^3A2 | 2 | 0.5499340 | 14.96447 | 120696.559 | 97.59 |
| ^3A2 | 3 | 0.5684115 | 15.46726 | 124751.897 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8939493233
2 ^1A1 -7.8063627197
3 ^1A1 -7.7898744743
1 ^3A1 -7.9078096067
2 ^3A1 -7.8190961676
3 ^3A1 -7.7973274347
1 ^1B1 -7.8580306375
2 ^1B1 -7.7787318587
3 ^1B1 -7.7336780974
1 ^3B1 -7.8703874888
2 ^3B1 -7.7828289011
3 ^3B1 -7.7469774984
1 ^1B2 -7.8580306375
2 ^1B2 -7.7787318587
3 ^1B2 -7.7336780974
1 ^3B2 -7.8703874888
2 ^3B2 -7.7828289011
3 ^3B2 -7.7469774984
1 ^1A2 -7.7349783216
2 ^1A2 -7.4873314932
3 ^1A2 -7.4629647563
1 ^3A2 -7.7351208603
2 ^3A2 -7.4733582780
3 ^3A2 -7.4548807964
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 874.965 228.279
Date and time (Linux) : Sat Jan 18 07:30:44 2020
Host name : nazare109
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 39 seconds
Total wall time used in DALTON: 3 minutes 49 seconds
Date and time (Linux) : Sat Jan 18 07:30:44 2020
Host name : nazare109
Reference in New Issue Copy Permalink