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BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare125
* 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 3.500
*******************************************************************
*********** 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 -0.43961394 Isotope 1
1 : 0.00000000 0.00000000 3.06038606 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 -0.4396139375
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.022955 0.000000 1.000000 0.000000
IC 3.022955 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 167180.47 MHz ( 5.576540 cm-1)
@ Nuclear repulsion energy : 0.857142857143 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 1.74154425 4.42656367 14.76542705
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 2.10 seconds
Total CPU time used in HERMIT: 2.40 seconds
Total wall time used in HERMIT: 0.62 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
-2.480036 -0.574155 -0.173084 -0.076724
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 07:26:54 2020
Host name : nazare125
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 0.81 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -7.92025507035 7.85D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965463
@ MULPOP Li 0.68; H -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97682805508 1.66D-01 -5.66D-02 2 0 0 0
Virial theorem: -V/T = 2.001758
@ MULPOP Li 0.48; H -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98137132353 2.63D-02 -4.54D-03 2 0 0 0
Virial theorem: -V/T = 2.008854
@ MULPOP Li 0.38; H -0.38;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98155666558 4.82D-03 -1.85D-04 2 0 0 0
Virial theorem: -V/T = 2.009503
@ MULPOP Li 0.35; H -0.35;
-----------------------------------------------------------------------------
@ 5 -7.98156846450 1.41D-03 -1.18D-05 2 0 0 0
Virial theorem: -V/T = 2.009425
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.98156985494 2.55D-04 -1.39D-06 2 0 0 0
Virial theorem: -V/T = 2.009394
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.98156989209 3.81D-05 -3.71D-08 2 0 0 0
Virial theorem: -V/T = 2.009388
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.98156989275 3.16D-06 -6.66D-10 2 0 0 0
Virial theorem: -V/T = 2.009388
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.98156989276 3.14D-07 -3.16D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.981569892755 3.14D-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 -2.46899312 -0.28748013 -0.00906225 0.04964386 0.05893257
0.13648415 0.16421482 0.17239003 0.23397955 0.30652011
0.39097526 0.40072420 0.45044932 0.50169860 0.55415196
0.63721195 0.71202763 0.81156276 0.95120830 0.98336808
1.19522000 1.22982696
2 B1 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260
0.48190946 0.49288106 0.64600792 0.90364794 0.99307017
1.23422523 1.30193131 1.33238741 1.44103014 1.46200789
1.96340627 2.25337019 2.99335501 4.29170072 4.82766162
3 B2 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260
0.48190946 0.49288106 0.64600792 0.90364794 0.99307017
1.23422523 1.30193131 1.33238741 1.44103014 1.46200789
1.96340627 2.25337019 2.99335501 4.29170072 4.82766162
4 A2 0.16421482 0.45044932 0.50169860 0.98336808 1.22982696
1.23364248 1.34633927 1.95644645 2.46004726 6.30919829
8.44800355
E(LUMO) : -0.00906225 au (symmetry 1)
- E(HOMO) : -0.28748013 au (symmetry 1)
------------------------------------------
gap : 0.27841788 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.210 0.346
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981569892755
@ Nuclear repulsion: 0.857142857143
@ Electronic energy: -8.838712749898
@ Final gradient norm: 0.000000313920
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare125
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0021 -0.0052 -0.0069 -0.0533 0.0171 -0.0254 -0.0000
2 Li :s 0.0079 0.1535 -0.1134 0.0436 0.0522 -0.0142 -0.0000
3 Li :s 0.0236 0.0317 -7.5639 -34.5437 10.0486 -20.0658 -0.0000
4 Li :s -0.0053 0.3806 13.3044 61.6929 -17.7994 35.0665 0.0000
5 Li :s 0.0003 0.0422 -2.0540 -6.4188 2.1352 -2.6409 -0.0000
6 Li :pz -0.0199 0.0495 0.0326 -0.0333 -0.0270 0.0229 0.0000
7 Li :pz 0.0400 0.1079 0.1130 0.0449 0.2445 -0.2024 -0.0000
8 Li :pz 0.0031 0.0714 0.0854 -0.7619 -1.3132 1.1179 0.0000
9 Li :pz -0.0007 0.0130 0.4556 0.4896 1.5025 -0.6289 -0.0000
10 Li :dxx -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 -0.3955
11 Li :dyy -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 0.3955
12 Li :dzz -0.0005 0.0071 -0.0015 0.0711 -0.1158 -0.2967 -0.0000
13 Li :dxx -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 1.7719
14 Li :dyy -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 -1.7719
15 Li :dzz -0.0063 -0.0060 0.0046 -0.3350 0.5635 1.3094 0.0000
16 Li :dxx 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 -0.8954
17 Li :dyy 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 0.8954
18 Li :dzz 0.0006 -0.0154 -1.5113 -6.7170 1.7312 -4.7893 -0.0000
19 Li :fxxz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 -0.0144
20 Li :fyyz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 0.0144
21 Li :fzzz -0.0027 0.0022 0.0002 -0.0059 -0.0096 0.0153 -0.0000
22 Li :fxxz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 0.0448
23 Li :fyyz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 -0.0448
24 Li :fzzz -0.0033 -0.0002 0.0053 0.0191 0.0459 -0.0304 -0.0000
25 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 -0.1351
26 Li :g500 0.0005 -0.0007 0.0116 0.0234 0.0279 0.1145 0.0000
27 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 -0.1347
28 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 0.1351
29 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 0.1347
30 Li :g500 0.0005 0.0013 -0.0031 0.0133 -0.0340 -0.1067 -0.0000
31 H :s 0.0036 0.7407 0.1253 -0.0551 -0.1650 -0.2113 0.0000
32 H :s -0.0005 -0.0312 -0.0011 0.0119 0.0320 0.0255 0.0000
33 H :s -0.0013 -0.0910 -0.0325 -0.0593 -0.1577 -0.0154 -0.0000
34 H :s -0.0013 0.0682 0.0415 0.0318 0.1332 0.0963 0.0000
35 H :pz 0.0010 -0.0009 0.0066 0.0109 0.0268 0.0388 -0.0000
36 H :pz -0.0038 -0.0028 -0.0248 -0.0419 -0.0989 -0.1492 0.0000
37 H :pz 0.0004 -0.0077 0.0152 0.0267 0.0802 0.0618 -0.0000
44 H :fxxz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 -0.0001
45 H :fyyz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 0.0001
46 H :fzzz 0.0004 -0.0001 0.0025 0.0042 0.0101 0.0152 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0922 -0.0207 -0.0283 -0.0009 0.0084
2 Li :s 0.3574 -0.0082 -0.0635 0.0744 0.3105
3 Li :s 63.0826 -10.9579 -19.1913 -32.3526 -63.2855
4 Li :s -108.1399 21.2822 30.0191 58.0035 109.7015
5 Li :s 7.1642 -1.4270 -1.5814 -2.8317 -5.2984
6 Li :pz -0.0223 -0.0367 -0.0993 -0.0214 0.0016
7 Li :pz -0.4569 -0.7517 -1.7655 0.5853 0.1547
8 Li :pz 0.8300 4.4187 -0.6808 1.2153 -0.9629
9 Li :pz -0.3183 -1.0770 -0.3163 -0.0708 0.2185
10 Li :dxx -0.0429 -0.1680 0.1026 0.2700 -0.3676
11 Li :dyy -0.0429 -0.1680 0.1026 0.2700 -0.3676
12 Li :dzz -0.1465 0.3969 -0.3440 -0.7465 0.1332
13 Li :dxx 0.2664 0.7658 -0.5011 -1.3654 1.5957
14 Li :dyy 0.2664 0.7658 -0.5011 -1.3654 1.5957
15 Li :dzz 0.7230 -1.8552 1.4952 3.6653 -0.7717
16 Li :dxx 12.5870 -2.7602 -3.4859 -6.8274 -13.9349
17 Li :dyy 12.5870 -2.7602 -3.4859 -6.8274 -13.9349
18 Li :dzz 12.3746 -0.7068 -5.3270 -7.2388 -13.5771
19 Li :fxxz 0.0212 0.0580 0.0556 -0.0099 -0.0345
20 Li :fyyz 0.0212 0.0580 0.0556 -0.0099 -0.0345
21 Li :fzzz 0.0130 0.0246 0.0383 0.0123 -0.0245
22 Li :fxxz -0.0525 -0.1154 -0.1157 -0.0318 0.0754
23 Li :fyyz -0.0525 -0.1154 -0.1157 -0.0318 0.0754
24 Li :fzzz -0.0470 -0.0901 -0.2010 0.0751 0.0656
25 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362
26 Li :g500 0.0097 -0.1212 0.0608 0.1839 -0.2725
27 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971
28 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362
29 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971
30 Li :g500 -0.0326 0.1273 -0.1299 -0.2624 0.0412
31 H :s -0.0345 -0.3974 0.3145 0.1225 -0.0927
32 H :s -0.0140 -0.1533 0.0922 -0.0248 0.0483
33 H :s 0.1240 1.2729 -0.7604 0.4688 -0.4356
34 H :s -0.1633 -4.1867 4.9564 -3.3960 1.0462
35 H :pz -0.0162 0.0151 -0.1198 0.2336 -0.0329
36 H :pz 0.0568 -0.0481 0.4626 -0.8878 0.1140
37 H :pz -0.0513 0.0191 -0.3575 0.5933 -0.0774
41 H :dxx -0.0034 -0.0571 0.0510 -0.0460 0.0212
42 H :dyy -0.0034 -0.0571 0.0510 -0.0460 0.0212
43 H :dzz -0.0060 -0.0618 0.0524 -0.0560 0.0278
44 H :fxxz -0.0057 0.0065 -0.0466 0.0861 -0.0119
45 H :fyyz -0.0057 0.0065 -0.0466 0.0861 -0.0119
46 H :fzzz -0.0058 0.0053 -0.0453 0.0892 -0.0122
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0230 0.0729 -0.0281 0.1055 -0.0299 0.0000 0.0232
2 Li :px 0.1748 -0.2608 -0.0822 1.6719 -0.1891 -0.0000 0.0836
3 Li :px -0.3942 2.0850 -0.2223 -2.8309 0.1713 0.0000 0.0201
4 Li :px 1.1735 -1.3607 0.0856 0.9901 -0.0471 0.0000 -0.0096
5 Li :dxz -0.0940 -0.0914 -0.7803 0.1042 1.5964 0.0000 -0.9342
6 Li :dxz 0.4130 0.3771 3.5008 -0.5738 -7.3785 0.0000 4.4017
7 Li :dxz -0.2093 -0.2990 -1.7420 0.0749 1.6269 -0.0000 -0.8570
8 Li :fxxx -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595
9 Li :fxyy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595
10 Li :fxzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 0.0000 -0.2180
11 Li :fxxx 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912
12 Li :fxyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912
13 Li :fxzz 0.0231 -0.0554 0.0710 0.2186 0.4509 0.0000 0.7084
14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248
15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248
16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 -0.0000 -0.3281
17 H :px 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102
18 H :px -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705
19 H :px 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121
21 H :dxz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 -0.0000 -0.0066
22 H :fxxx 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053
23 H :fxyy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053
24 H :fxzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008
Orbital 8 9 10
1 Li :px -0.3429 0.0049 0.0482
2 Li :px 0.1701 -0.3319 0.2098
3 Li :px -2.3753 0.1394 0.0780
4 Li :px 0.6450 -0.0278 -0.0165
5 Li :dxz 0.1567 0.8353 3.0489
6 Li :dxz -0.3858 -3.7347 -11.3099
7 Li :dxz 0.0218 0.1800 1.4449
8 Li :fxxx -0.1703 -0.0028 0.0115
9 Li :fxyy -0.1703 -0.0028 0.0115
10 Li :fxzz -0.1766 0.0708 -0.1204
11 Li :fxxx 0.4806 0.0715 -0.0525
12 Li :fxyy 0.4806 0.0715 -0.0525
13 Li :fxzz 0.4993 -0.6628 0.0730
14 Li :g500 0.0412 0.2594 1.0568
15 Li :g500 0.0412 0.2594 1.0568
16 Li :g500 0.0431 0.2837 1.0660
17 H :px 0.0115 0.9723 -0.0863
18 H :px -0.0371 -3.5696 0.3171
19 H :px 0.0027 2.4390 -0.1981
21 H :dxz -0.0001 0.0090 0.0223
22 H :fxxx 0.0039 0.3618 -0.0325
23 H :fxyy 0.0039 0.3618 -0.0325
24 H :fxzz 0.0055 0.3616 -0.0334
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0230 0.0729 -0.0281 0.1055 -0.0299 -0.0000 0.0232
2 Li :py 0.1748 -0.2608 -0.0822 1.6719 -0.1891 0.0000 0.0836
3 Li :py -0.3942 2.0850 -0.2223 -2.8309 0.1713 -0.0000 0.0201
4 Li :py 1.1735 -1.3607 0.0856 0.9901 -0.0471 -0.0000 -0.0096
5 Li :dyz -0.0940 -0.0914 -0.7803 0.1042 1.5964 -0.0000 -0.9342
6 Li :dyz 0.4130 0.3771 3.5008 -0.5738 -7.3785 -0.0000 4.4017
7 Li :dyz -0.2093 -0.2990 -1.7420 0.0749 1.6269 0.0000 -0.8570
8 Li :fxxy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595
9 Li :fyyy -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595
10 Li :fyzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 -0.0000 -0.2180
11 Li :fxxy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912
12 Li :fyyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912
13 Li :fyzz 0.0231 -0.0554 0.0710 0.2186 0.4509 -0.0000 0.7084
14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248
15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248
16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 0.0000 -0.3281
17 H :py 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102
18 H :py -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705
19 H :py 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121
21 H :dyz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 0.0000 -0.0066
22 H :fxxy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053
23 H :fyyy 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053
24 H :fyzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008
Orbital 8 9 10
1 Li :py -0.3429 0.0049 0.0482
2 Li :py 0.1701 -0.3319 0.2098
3 Li :py -2.3753 0.1394 0.0780
4 Li :py 0.6450 -0.0278 -0.0165
5 Li :dyz 0.1567 0.8353 3.0489
6 Li :dyz -0.3858 -3.7347 -11.3099
7 Li :dyz 0.0218 0.1800 1.4449
8 Li :fxxy -0.1703 -0.0028 0.0115
9 Li :fyyy -0.1703 -0.0028 0.0115
10 Li :fyzz -0.1766 0.0708 -0.1204
11 Li :fxxy 0.4806 0.0715 -0.0525
12 Li :fyyy 0.4806 0.0715 -0.0525
13 Li :fyzz 0.4993 -0.6628 0.0730
14 Li :g500 0.0412 0.2594 1.0568
15 Li :g500 0.0412 0.2594 1.0568
16 Li :g500 0.0431 0.2837 1.0660
17 H :py 0.0115 0.9723 -0.0863
18 H :py -0.0371 -3.5696 0.3171
19 H :py 0.0027 2.4390 -0.1981
21 H :dyz -0.0001 0.0090 0.0223
22 H :fxxy 0.0039 0.3618 -0.0325
23 H :fyyy 0.0039 0.3618 -0.0325
24 H :fyzz 0.0055 0.3616 -0.0334
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7910 -1.6832 -0.7716 3.1024 0.0000 0.0878 0.2364
2 Li :dxy 3.5438 7.8116 3.6506 -11.5258 -0.0000 -0.3453 -0.8448
3 Li :dxy -1.7908 -1.6788 -0.7148 1.4521 0.0000 0.0387 0.0887
4 Li :fxyz -0.0288 0.1496 -0.3655 -0.1442 0.0000 0.4461 1.5249
5 Li :fxyz 0.0895 -0.5698 1.1491 0.0806 -0.0000 -0.3284 -0.9814
6 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 0.2887 0.1374 0.0543
7 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 -0.2887 0.1374 0.0543
8 Li :g500 -0.2693 -0.5787 -0.2975 1.0766 -0.0000 -0.5944 0.2481
10 H :dxy -0.0021 0.0051 -0.0107 0.0007 -0.0000 -0.0157 0.0508
11 H :fxyz -0.0003 -0.0004 -0.0013 0.0010 0.0000 -0.0112 0.0035
Orbital 8 9 10
1 Li :dxy -0.8369 0.0228 0.0717
2 Li :dxy 9.9766 0.0527 -0.3200
3 Li :dxy -0.9651 -0.0009 0.0292
4 Li :fxyz 0.0058 -0.1594 0.1260
5 Li :fxyz -0.0057 -0.0957 -0.0574
6 Li :g500 -1.1012 0.0186 0.0236
7 Li :g500 -1.1012 0.0186 0.0236
8 Li :g500 -1.1008 -0.2699 0.1032
9 H :dxy 0.0011 -0.1502 -0.0341
10 H :dxy -0.0090 1.1702 -0.0451
11 H :fxyz -0.0025 0.0088 1.0087
Total CPU time used in SIRIUS : 1.31 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare125
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 -2.4690
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 : -8.0105754002254752
Iter. 1: Coupled cluster CC2 energy : -8.0105704673901776
Iter. 2: Coupled cluster CC2 energy : -8.0107047325823224
Iter. 3: Coupled cluster CC2 energy : -8.0107150370055660
Iter. 4: Coupled cluster CC2 energy : -8.0107123216954186
Iter. 5: Coupled cluster CC2 energy : -8.0107132698318804
Iter. 6: Coupled cluster CC2 energy : -8.0107134620764988
Iter. 7: Coupled cluster CC2 energy : -8.0107134250677365
Iter. 8: Coupled cluster CC2 energy : -8.0107134257864345
CC2 energy converged to within 0.10D-07 is -8.010713425786
Final 2-norm of the CC vector function: 3.38387565D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total MP2 energy: -8.0105754002
Total CC2 energy: -8.0107134258
+--------------------------------------------+
! 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 0.1298641119 3.5337822442
2 0.2168478017 5.9007288465
3 0.2316231197 6.3027857008
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880849313878377
@@ 1 2 -7.793865624111521
@@ 1 3 -7.779090306131997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1738 %
Double Excitation Contribution : 4.8262 %
||T1||/||T2|| : 4.4407
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 | | 0.881775 |
| 1 1 | 2 1 | 2 | | -0.367168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096950 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078229 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090700 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.065263 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.059508 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.064069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6907 %
Double Excitation Contribution : 4.3093 %
||T1||/||T2|| : 4.7123
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 | | 0.230462 |
| 1 1 | 2 1 | 2 | | 0.683488 |
| 1 1 | 3 1 | 3 | | -0.616599 |
| 1 1 | 6 1 | 6 | | 0.215377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065809 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076133 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.058516 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.048713 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.056797 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059117 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059184 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.051117 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7425 %
Double Excitation Contribution : 4.2575 %
||T1||/||T2|| : 4.7422
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 | | 0.346341 |
| 1 1 | 2 1 | 2 | | 0.516017 |
| 1 1 | 3 1 | 3 | | 0.729480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048179 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.074346 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.047950 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071858 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.054992 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059326 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.057457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041267
--------------------------
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 0.1088514187 2.9619977759
2 0.2014651574 5.4821458026
3 0.2193521729 5.9688762543
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.901862007090538
@@ 1 2 -7.809248268397503
@@ 1 3 -7.791361252877601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5255 %
||T1||/||T2|| : 13.7578
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 | | 0.828073 |
| 1 1 | 2 1 | 2 | | -0.354318 |
| 1 1 | 3 1 | 3 | | -0.268327 |
| 1 1 | 4 1 | 4 | | -0.211466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025604 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026829 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024962 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030201 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.014575 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.016489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2233 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7767 %
||T1||/||T2|| : 11.3028
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 | | -0.377490 |
| 1 1 | 3 1 | 3 | | 0.802080 |
| 1 1 | 4 1 | 4 | | 0.244663 |
| 1 1 | 7 1 | 7 | | 0.243960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.044428 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020407 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.018900 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025004 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9233 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0767 %
||T1||/||T2|| : 9.5852
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 | | 0.505569 |
| 1 1 | 2 1 | 2 | | 0.650858 |
| 1 1 | 4 1 | 4 | | 0.372683 |
| 1 1 | 6 1 | 6 | | 0.298873 |
| 1 1 | 8 1 | 8 | | -0.211848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044355 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039079 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037749 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024534 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025573 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028849 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024233 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.025772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020753
*******************************************************************************
--------------------------
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 0.1658807814 4.5138456755
2 0.2427765558 6.6062861363
3 0.2901189315 7.8945377122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.844832644394177
@@ 2 2 -7.767936870013715
@@ 2 3 -7.720594494264372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7177 %
Double Excitation Contribution : 5.2823 %
||T1||/||T2|| : 4.2345
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 | | 0.799095 |
| 2 1 | 2 1 | 2 | | 0.505288 |
| 2 1 | 3 1 | 3 | | -0.195556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091326 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079898 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071359 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059186 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065886 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060731 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0718 %
Double Excitation Contribution : 4.9282 %
||T1||/||T2|| : 4.3922
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 | | -0.543492 |
| 2 1 | 2 1 | 2 | | 0.772011 |
| 2 1 | 4 1 | 4 | | 0.224941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060144 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067438 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.050666 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.047476 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.081618 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071330 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064133 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.055443 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution : 4.3683 %
||T1||/||T2|| : 4.6789
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 | | 0.948705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.075228 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082729 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067792 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082159 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.075134 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.042560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
*******************************************************************************
--------------------------
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 0.1531257309 4.1667630959
2 0.2388293250 6.4988765240
3 0.2738839450 7.4527612559
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857587694888494
@@ 2 2 -7.771884100754687
@@ 2 3 -7.736829480802268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6845 %
||T1||/||T2|| : 12.0456
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 | | 0.744193 |
| 2 1 | 2 1 | 2 | | 0.543492 |
| 2 1 | 3 1 | 3 | | -0.327162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030318 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029815 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023880 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024800 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027100 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.017212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1182 %
||T1||/||T2|| : 9.4038
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 | | -0.646653 |
| 2 1 | 2 1 | 2 | | 0.674641 |
| 2 1 | 3 1 | 3 | | -0.237652 |
| 2 1 | 4 1 | 4 | | 0.212534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037103 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036787 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027795 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.029791 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031426 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032086 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031218 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023746 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023379 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.024489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8771 %
||T1||/||T2|| : 10.6305
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 | | 0.393585 |
| 2 1 | 3 1 | 3 | | 0.879619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020996 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022327 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019542 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.038249 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032642 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026434 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.023189 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
*******************************************************************************
--------------------------
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 0.1658807814 4.5138456755
2 0.2427765558 6.6062861363
3 0.2901189315 7.8945377122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.844832644394176
@@ 3 2 -7.767936870013712
@@ 3 3 -7.720594494264351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7177 %
Double Excitation Contribution : 5.2823 %
||T1||/||T2|| : 4.2345
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 | | 0.799095 |
| 3 1 | 2 1 | 2 | | 0.505288 |
| 3 1 | 3 1 | 3 | | -0.195556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091326 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079898 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071359 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059186 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065886 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.060731 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0718 %
Double Excitation Contribution : 4.9282 %
||T1||/||T2|| : 4.3922
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 | | -0.543492 |
| 3 1 | 2 1 | 2 | | 0.772011 |
| 3 1 | 4 1 | 4 | | 0.224941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060144 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067438 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.050666 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.047476 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.081618 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071330 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064133 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.055443 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution : 4.3683 %
||T1||/||T2|| : 4.6789
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 | | 0.948705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.075228 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082729 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067792 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082159 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.075134 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.042560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
*******************************************************************************
--------------------------
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 0.1531257309 4.1667630959
2 0.2388293250 6.4988765240
3 0.2738839450 7.4527612559
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857587694888495
@@ 3 2 -7.771884100754685
@@ 3 3 -7.736829480802254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6845 %
||T1||/||T2|| : 12.0456
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 | | 0.744193 |
| 3 1 | 2 1 | 2 | | 0.543492 |
| 3 1 | 3 1 | 3 | | -0.327162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030318 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029815 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023880 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024800 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027100 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.017212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1182 %
||T1||/||T2|| : 9.4038
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 | | -0.646653 |
| 3 1 | 2 1 | 2 | | 0.674641 |
| 3 1 | 3 1 | 3 | | -0.237652 |
| 3 1 | 4 1 | 4 | | 0.212534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037103 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036787 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027795 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.029791 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031426 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032086 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031218 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023746 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023379 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.024489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8771 %
||T1||/||T2|| : 10.6305
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 | | 0.393585 |
| 3 1 | 3 1 | 3 | | 0.879619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020996 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022327 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019542 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.038249 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032642 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026434 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.023189 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
*******************************************************************************
--------------------------
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 0.2875236517 7.8239165572
2 0.5502222077 14.9723078939
3 0.5706272561 15.5275575077
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.723189774037347
@@ 4 2 -7.460491218112807
@@ 4 3 -7.440086169638952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0681 %
Double Excitation Contribution : 4.9319 %
||T1||/||T2|| : 4.3905
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 | | 0.966717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.100080 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091391 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.083377 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.070523 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.077827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2407 %
Double Excitation Contribution : 5.7593 %
||T1||/||T2|| : 4.0451
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 | | 0.819911 |
| 4 1 | 3 1 | 3 | | 0.501790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.052502 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.083204 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070725 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.067799 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.054019 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.063453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7219 %
Double Excitation Contribution : 5.2781 %
||T1||/||T2|| : 4.2363
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 | | 0.513555 |
| 4 1 | 3 1 | 3 | | -0.822714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.055256 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.052357 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.059553 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.048248 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.062711 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058692 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.058439 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.055150 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.057097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
*******************************************************************************
--------------------------
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 0.2887575858 7.8574936100
2 0.5522370099 15.0271334520
3 0.5693399749 15.4925288022
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.721955840012213
@@ 4 2 -7.458476415862146
@@ 4 3 -7.441373450919689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0256 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9744 %
||T1||/||T2|| : 10.0811
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 | | 0.985921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.044885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042486 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.035356 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.034873 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.038017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0595 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9405 %
||T1||/||T2|| : 10.2630
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 | | -0.776674 |
| 4 1 | 3 1 | 3 | | -0.607101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035769 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.031734 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.029309 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024795 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.028005 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.020105 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.019438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0730 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9270 %
||T1||/||T2|| : 10.3380
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 | | -0.612252 |
| 4 1 | 3 1 | 3 | | 0.780478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.030785 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.027122 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024037 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.021264 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.023667 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.029770 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026627 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.023384 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.021177 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.025216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019256
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 : -8.0107134257864345
Iter. 1: Coupled cluster CCSD energy : -8.0156514169462199
Iter. 2: Coupled cluster CCSD energy : -8.0185669260516086
Iter. 3: Coupled cluster CCSD energy : -8.0187125697033501
Iter. 4: Coupled cluster CCSD energy : -8.0187758294048752
Iter. 5: Coupled cluster CCSD energy : -8.0188007256320795
Iter. 6: Coupled cluster CCSD energy : -8.0188016041078019
Iter. 7: Coupled cluster CCSD energy : -8.0187990356360928
Iter. 8: Coupled cluster CCSD energy : -8.0188014287382856
Iter. 9: Coupled cluster CCSD energy : -8.0188014480674088
Iter. 10: Coupled cluster CCSD energy : -8.0188014306020214
Iter. 11: Coupled cluster CCSD energy : -8.0188014451939331
Iter. 12: Coupled cluster CCSD energy : -8.0188014643720020
Iter. 13: Coupled cluster CCSD energy : -8.0188014707770243
CCSD energy converged to within 0.10D-07 is -8.018801470777
Final 2-norm of the CC vector function: 2.31621639D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0107134258
Total CCSD energy: -8.0188014708
+--------------------------------------------+
! 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 0.1202922370 3.2733182796
2 0.2097073178 5.7064263958
3 0.2249552791 6.1213445306
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898509233735505
@@ 1 2 -7.809094152996811
@@ 1 3 -7.793846191643693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0483 %
Double Excitation Contribution : 10.9517 %
||T1||/||T2|| : 2.8515
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 | | 0.846973 |
| 1 1 | 2 1 | 2 | | -0.361761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112783 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098043 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123529 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.110088 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.098103 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.106704 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.188731
Printed all double excitations greater than 0.066187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1520
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 | | 0.200921 |
| 1 1 | 2 1 | 2 | | 0.637747 |
| 1 1 | 3 1 | 3 | | -0.635941 |
| 1 1 | 6 1 | 6 | | 0.210808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072890 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104213 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069830 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.073682 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086419 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.080751 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070786 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.086980 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.087856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8992 %
Double Excitation Contribution : 9.1008 %
||T1||/||T2|| : 3.1604
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 | | 0.373163 |
| 1 1 | 2 1 | 2 | | 0.523566 |
| 1 1 | 3 1 | 3 | | 0.672020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100823 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.065000 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.068298 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084763 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084599 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.089142 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.089578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060335
--------------------------
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 0.1054149723 2.8684873123
2 0.1971320540 5.3642360627
3 0.2144851490 5.8364377967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913386498492808
@@ 1 2 -7.821669416733874
@@ 1 3 -7.804316321778162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4114 %
||T1||/||T2|| : 8.3578
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 | | 0.836081 |
| 1 1 | 2 1 | 2 | | -0.363969 |
| 1 1 | 3 1 | 3 | | -0.246409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036004 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040865 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048983 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027395 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8998 %
||T1||/||T2|| : 7.1859
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 | | -0.401341 |
| 1 1 | 3 1 | 3 | | 0.803721 |
| 1 1 | 4 1 | 4 | | 0.237288 |
| 1 1 | 7 1 | 7 | | 0.234735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.056691 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.045193 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029672 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029225 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030317 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.034896 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.046373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7294 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2706 %
||T1||/||T2|| : 6.5605
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 | | 0.494794 |
| 1 1 | 2 1 | 2 | | 0.641388 |
| 1 1 | 4 1 | 4 | | 0.373240 |
| 1 1 | 6 1 | 6 | | 0.293569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.054551 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045030 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.052236 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035611 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039054 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.034645 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035362 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
*******************************************************************************
--------------------------
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 0.1565511891 4.2599745556
2 0.2357402809 6.4148193568
3 0.2814030474 7.6573664396
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862250281660338
@@ 2 2 -7.783061189896474
@@ 2 3 -7.737398423416074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 2 1 | 2 1 | 2 | | 0.502558 |
| 2 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 2 1 | 2 1 | 2 | | 0.731996 |
| 2 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
*******************************************************************************
--------------------------
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 0.1459179508 3.9706294228
2 0.2326130902 6.3297241705
3 0.2671020710 7.2682170771
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872883519960559
@@ 2 2 -7.786188380547735
@@ 2 3 -7.751699399783211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 2 1 | 2 1 | 2 | | 0.546478 |
| 2 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 2 1 | 2 1 | 2 | | 0.677966 |
| 2 1 | 3 1 | 3 | | -0.207987 |
| 2 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 2 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
*******************************************************************************
--------------------------
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 0.1565511891 4.2599745556
2 0.2357402809 6.4148193568
3 0.2814030474 7.6573664396
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862250281660337
@@ 3 2 -7.783061189896475
@@ 3 3 -7.737398423416070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 3 1 | 2 1 | 2 | | 0.502558 |
| 3 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 3 1 | 2 1 | 2 | | 0.731996 |
| 3 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
*******************************************************************************
--------------------------
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 0.1459179508 3.9706294228
2 0.2326130902 6.3297241705
3 0.2671020710 7.2682170771
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872883519960561
@@ 3 2 -7.786188380547735
@@ 3 3 -7.751699399783210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 3 1 | 2 1 | 2 | | 0.546478 |
| 3 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 3 1 | 2 1 | 2 | | 0.677966 |
| 3 1 | 3 1 | 3 | | -0.207987 |
| 3 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 3 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
*******************************************************************************
--------------------------
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 0.2798604222 7.6153894745
2 0.5265947233 14.3293713374
3 0.5494354338 14.9508986867
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.738941048544129
@@ 4 2 -7.492206747521310
@@ 4 3 -7.469366037015166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9389 %
Double Excitation Contribution : 10.0611 %
||T1||/||T2|| : 2.9899
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 | | 0.939791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.123594 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.118976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.112228 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.110638 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123177 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.066376 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189672
Printed all double excitations greater than 0.063439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1815 %
Double Excitation Contribution : 58.8185 %
||T1||/||T2|| : 0.8367
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 | | 0.313501 |
| 4 1 | 3 1 | 3 | | 0.549717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.236055 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226715 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.222790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.226715 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197039 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.213058 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.222790 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.213058 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.181011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.128346
Printed all double excitations greater than 0.153386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3481 %
Double Excitation Contribution : 27.6519 %
||T1||/||T2|| : 1.6175
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 | | 0.845698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.170677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138761 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.146348 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138761 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.146348 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.122455 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110885 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.113418 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.111771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.170115
Printed all double excitations greater than 0.105170
*******************************************************************************
--------------------------
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 0.2797282820 7.6117937568
2 0.5420262437 14.7492843703
3 0.5602112838 15.2441244828
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.739073188743083
@@ 4 2 -7.476775227037320
@@ 4 3 -7.458590186955948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5673 %
||T1||/||T2|| : 6.1604
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 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.063523 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061184 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.057203 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.057025 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.063700 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.034260 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3042 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6958 %
||T1||/||T2|| : 6.0079
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 | | -0.789689 |
| 4 1 | 3 1 | 3 | | -0.573576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.052146 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.048398 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.048181 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043833 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.049181 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034025 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037074 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033008 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4756 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5244 %
||T1||/||T2|| : 6.2139
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 | | -0.577172 |
| 4 1 | 3 1 | 3 | | 0.796724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038417 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.035276 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.033536 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037902 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.049193 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046499 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043617 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042185 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.046883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031777
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 : -8.0188014707770243
Iter. 1: Coupled cluster CC3 energy : -8.0188014691633249
CC3 energy converged to within 0.10D-07 is -8.018801469163
Final 2-norm of the CC vector function: 1.12460646D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0188014708
Total CC3 energy: -8.0188014692
+--------------------------------------------+
! 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= 0.224955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202922411 3.2733183898
2 0.2097073191 5.7064264309
3 0.2249552811 6.1213445843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898509228071419
@@ 1 2 -7.809094150091961
@@ 1 3 -7.793846188054723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0483 %
Double Excitation Contribution : 10.9517 %
||T1||/||T2|| : 2.8515
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 | | 0.846973 |
| 1 1 | 2 1 | 2 | | -0.361761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112783 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098043 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123529 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.110088 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.098103 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.106704 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.188731
Printed all double excitations greater than 0.066187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1520
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 | | 0.200921 |
| 1 1 | 2 1 | 2 | | 0.637747 |
| 1 1 | 3 1 | 3 | | -0.635941 |
| 1 1 | 6 1 | 6 | | 0.210808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072890 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104213 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069830 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.073682 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086419 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.080751 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070786 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.086980 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.087856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8992 %
Double Excitation Contribution : 9.1008 %
||T1||/||T2|| : 3.1604
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 | | 0.373163 |
| 1 1 | 2 1 | 2 | | 0.523566 |
| 1 1 | 3 1 | 3 | | 0.672020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100823 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.065000 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.068298 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084763 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084599 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.089142 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.089578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060335
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= 0.224955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120292 3.273318
2 0.209707 5.706426
3 0.224955 6.121345
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 -7.793846188054489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0483 %
Double Excitation Contribution : 10.9517 %
||T1||/||T2|| : 2.8515
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 | | 0.846973 |
| 1 1 | 2 1 | 2 | | -0.361761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112783 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098043 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123529 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.110088 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.098103 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.106704 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.188731
Printed all double excitations greater than 0.066187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1520
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 | | 0.200921 |
| 1 1 | 2 1 | 2 | | 0.637747 |
| 1 1 | 3 1 | 3 | | -0.635941 |
| 1 1 | 6 1 | 6 | | 0.210808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072890 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104213 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069830 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.073682 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086419 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.080751 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070786 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.086980 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.087856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8992 %
Double Excitation Contribution : 9.1008 %
||T1||/||T2|| : 3.1604
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 | | 0.373163 |
| 1 1 | 2 1 | 2 | | 0.523566 |
| 1 1 | 3 1 | 3 | | 0.672020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100823 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069479 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.065000 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.068298 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084763 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084599 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.089142 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.089578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060335
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= 0.209707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120292 3.273318
2 0.209707 5.706426
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 -7.809094150091684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0483 %
Double Excitation Contribution : 10.9517 %
||T1||/||T2|| : 2.8515
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 | | 0.846973 |
| 1 1 | 2 1 | 2 | | -0.361761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112783 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098043 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123529 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.110088 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.098103 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.106704 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.188731
Printed all double excitations greater than 0.066187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1520
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 | | 0.200921 |
| 1 1 | 2 1 | 2 | | 0.637747 |
| 1 1 | 3 1 | 3 | | -0.635941 |
| 1 1 | 6 1 | 6 | | 0.210808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072890 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104213 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069830 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.073682 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086419 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.080751 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070786 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.086980 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.087856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120292 3.273318
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 -7.898509228071404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0483 %
Double Excitation Contribution : 10.9517 %
||T1||/||T2|| : 2.8515
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 | | 0.846973 |
| 1 1 | 2 1 | 2 | | -0.361761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112783 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098043 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.123529 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.110088 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.098103 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.106704 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.188731
Printed all double excitations greater than 0.066187
--------------------------
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= 0.214485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1054149707 2.8684872686
2 0.1971320562 5.3642361209
3 0.2144851522 5.8364378842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913386498486868
@@ 1 2 -7.821669412979301
@@ 1 3 -7.804316316950042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4114 %
||T1||/||T2|| : 8.3578
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 | | 0.836081 |
| 1 1 | 2 1 | 2 | | -0.363969 |
| 1 1 | 3 1 | 3 | | -0.246409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036004 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040865 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048983 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027395 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8998 %
||T1||/||T2|| : 7.1859
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 | | -0.401341 |
| 1 1 | 3 1 | 3 | | 0.803721 |
| 1 1 | 4 1 | 4 | | 0.237288 |
| 1 1 | 7 1 | 7 | | 0.234735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.056691 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.045193 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029672 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029225 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030317 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.034896 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.046373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7294 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2706 %
||T1||/||T2|| : 6.5605
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 | | 0.494794 |
| 1 1 | 2 1 | 2 | | 0.641388 |
| 1 1 | 4 1 | 4 | | 0.373240 |
| 1 1 | 6 1 | 6 | | 0.293569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.054551 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045030 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.052236 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035611 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039054 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.034645 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035362 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
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= 0.214485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105415 2.868487
2 0.197132 5.364236
3 0.214485 5.836438
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 -7.804316316949995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4114 %
||T1||/||T2|| : 8.3578
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 | | 0.836081 |
| 1 1 | 2 1 | 2 | | -0.363969 |
| 1 1 | 3 1 | 3 | | -0.246409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036004 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040865 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048983 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027395 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8998 %
||T1||/||T2|| : 7.1859
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 | | -0.401341 |
| 1 1 | 3 1 | 3 | | 0.803721 |
| 1 1 | 4 1 | 4 | | 0.237288 |
| 1 1 | 7 1 | 7 | | 0.234735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.056691 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.045193 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029672 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029225 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030317 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.034896 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.046373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7294 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2706 %
||T1||/||T2|| : 6.5605
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 | | 0.494794 |
| 1 1 | 2 1 | 2 | | 0.641388 |
| 1 1 | 4 1 | 4 | | 0.373240 |
| 1 1 | 6 1 | 6 | | 0.293569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.054551 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.045030 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.052236 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035611 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.039054 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.034645 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.035362 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
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= 0.197132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105415 2.868487
2 0.197132 5.364236
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 -7.821669412979274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4114 %
||T1||/||T2|| : 8.3578
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 | | 0.836081 |
| 1 1 | 2 1 | 2 | | -0.363969 |
| 1 1 | 3 1 | 3 | | -0.246409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036004 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040865 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048983 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027395 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8998 %
||T1||/||T2|| : 7.1859
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 | | -0.401341 |
| 1 1 | 3 1 | 3 | | 0.803721 |
| 1 1 | 4 1 | 4 | | 0.237288 |
| 1 1 | 7 1 | 7 | | 0.234735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.056691 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.045193 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029672 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029225 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030317 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.034896 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.046373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105415 2.868487
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 -7.913386498486867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4114 %
||T1||/||T2|| : 8.3578
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 | | 0.836081 |
| 1 1 | 2 1 | 2 | | -0.363969 |
| 1 1 | 3 1 | 3 | | -0.246409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036004 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040865 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.048983 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027395 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
*******************************************************************************
--------------------------
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= 0.281403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565511895 4.2599745652
2 0.2357402811 6.4148193630
3 0.2814030476 7.6573664456
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862250279691652
@@ 2 2 -7.783061188054063
@@ 2 3 -7.737398421581770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 2 1 | 2 1 | 2 | | 0.502558 |
| 2 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 2 1 | 2 1 | 2 | | 0.731996 |
| 2 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
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= 0.281403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
2 0.235740 6.414819
3 0.281403 7.657366
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 -7.737398421581769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 2 1 | 2 1 | 2 | | 0.502558 |
| 2 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 2 1 | 2 1 | 2 | | 0.731996 |
| 2 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
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= 0.235740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
2 0.235740 6.414819
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 -7.783061188054063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 2 1 | 2 1 | 2 | | 0.502558 |
| 2 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 2 1 | 2 1 | 2 | | 0.731996 |
| 2 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
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 -7.862250279691651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 2 1 | 2 1 | 2 | | 0.502558 |
| 2 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
*******************************************************************************
--------------------------
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= 0.267102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459179533 3.9706294905
2 0.2326130937 6.3297242662
3 0.2671020744 7.2682171692
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872883515858063
@@ 2 2 -7.786188375416991
@@ 2 3 -7.751699394783854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 2 1 | 2 1 | 2 | | 0.546478 |
| 2 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 2 1 | 2 1 | 2 | | 0.677966 |
| 2 1 | 3 1 | 3 | | -0.207987 |
| 2 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 2 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
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= 0.267102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
2 0.232613 6.329724
3 0.267102 7.268217
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 -7.751699394783854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 2 1 | 2 1 | 2 | | 0.546478 |
| 2 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 2 1 | 2 1 | 2 | | 0.677966 |
| 2 1 | 3 1 | 3 | | -0.207987 |
| 2 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 2 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
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= 0.232613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
2 0.232613 6.329724
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 -7.786188375416991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 2 1 | 2 1 | 2 | | 0.546478 |
| 2 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 2 1 | 2 1 | 2 | | 0.677966 |
| 2 1 | 3 1 | 3 | | -0.207987 |
| 2 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
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 -7.872883515858064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 2 1 | 2 1 | 2 | | 0.546478 |
| 2 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
*******************************************************************************
--------------------------
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= 0.281403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565511895 4.2599745652
2 0.2357402811 6.4148193630
3 0.2814030476 7.6573664456
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862250279691652
@@ 3 2 -7.783061188054061
@@ 3 3 -7.737398421581785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 3 1 | 2 1 | 2 | | 0.502558 |
| 3 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 3 1 | 2 1 | 2 | | 0.731996 |
| 3 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
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= 0.281403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
2 0.235740 6.414819
3 0.281403 7.657366
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 -7.737398421581785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 3 1 | 2 1 | 2 | | 0.502558 |
| 3 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 3 1 | 2 1 | 2 | | 0.731996 |
| 3 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0803 %
Double Excitation Contribution : 9.9197 %
||T1||/||T2|| : 3.0135
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 | | 0.915366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.111776 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119365 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107207 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.121776 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.123614 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064875 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.079097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062991
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= 0.235740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
2 0.235740 6.414819
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 -7.783061188054061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 3 1 | 2 1 | 2 | | 0.502558 |
| 3 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | | -0.552414 |
| 3 1 | 2 1 | 2 | | 0.731996 |
| 3 1 | 4 1 | 4 | | 0.224302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068387 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.070638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077617 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.098676 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.091299 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083562 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.095532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259975
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 -7.862250279691652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9768 %
Double Excitation Contribution : 11.0232 %
||T1||/||T2|| : 2.8411
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 | | 0.761271 |
| 3 1 | 2 1 | 2 | | 0.502558 |
| 3 1 | 3 1 | 3 | | -0.202676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105299 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.099128 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.095852 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.090656 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100829 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.075041 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066402
*******************************************************************************
--------------------------
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= 0.267102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459179533 3.9706294905
2 0.2326130937 6.3297242662
3 0.2671020744 7.2682171692
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872883515858064
@@ 3 2 -7.786188375416990
@@ 3 3 -7.751699394783865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 3 1 | 2 1 | 2 | | 0.546478 |
| 3 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 3 1 | 2 1 | 2 | | 0.677966 |
| 3 1 | 3 1 | 3 | | -0.207987 |
| 3 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 3 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
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= 0.267102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
2 0.232613 6.329724
3 0.267102 7.268217
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 -7.751699394783865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 3 1 | 2 1 | 2 | | 0.546478 |
| 3 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 3 1 | 2 1 | 2 | | 0.677966 |
| 3 1 | 3 1 | 3 | | -0.207987 |
| 3 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2528 %
||T1||/||T2|| : 6.5871
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 | | 0.350248 |
| 3 1 | 3 1 | 3 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.056752 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049971 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.044720 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.042444 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.052675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
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= 0.232613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
2 0.232613 6.329724
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 -7.786188375416990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 3 1 | 2 1 | 2 | | 0.546478 |
| 3 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4573 %
||T1||/||T2|| : 6.3004
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 | | -0.641253 |
| 3 1 | 2 1 | 2 | | 0.677966 |
| 3 1 | 3 1 | 3 | | -0.207987 |
| 3 1 | 4 1 | 4 | | 0.221980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041925 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042086 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.041320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046738 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.043225 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.042062 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.038122 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.037651 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031352
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145918 3.970629
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 -7.872883515858064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8635 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1365 %
||T1||/||T2|| : 6.7680
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 | | 0.739301 |
| 3 1 | 2 1 | 2 | | 0.546478 |
| 3 1 | 3 1 | 3 | | -0.312806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045280 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040638 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040674 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045723 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029491 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.032144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.029834 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.029777 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
*******************************************************************************
--------------------------
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= 0.549435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798604224 7.6153894801
2 0.5265947220 14.3293713037
3 0.5494354337 14.9508986844
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.738941046727465
@@ 4 2 -7.492206747148852
@@ 4 3 -7.469366035483009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9389 %
Double Excitation Contribution : 10.0611 %
||T1||/||T2|| : 2.9899
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 | | 0.939791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.123594 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.118976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.112228 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.110638 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123177 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.066376 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189672
Printed all double excitations greater than 0.063439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1815 %
Double Excitation Contribution : 58.8185 %
||T1||/||T2|| : 0.8367
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 | | 0.313501 |
| 4 1 | 3 1 | 3 | | 0.549717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.236055 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226715 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.222790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.226715 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197039 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.213058 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.222790 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.213058 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.181011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.128346
Printed all double excitations greater than 0.153386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3481 %
Double Excitation Contribution : 27.6519 %
||T1||/||T2|| : 1.6175
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 | | 0.845698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.170677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138761 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.146348 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138761 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.146348 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.122455 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110885 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.113418 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.111771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.170115
Printed all double excitations greater than 0.105170
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= 0.549435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279860 7.615389
2 0.526595 14.329371
3 0.549435 14.950899
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 -7.469366035483008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9389 %
Double Excitation Contribution : 10.0611 %
||T1||/||T2|| : 2.9899
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 | | 0.939791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.123594 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.118976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.112228 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.110638 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123177 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.066376 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189672
Printed all double excitations greater than 0.063439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1815 %
Double Excitation Contribution : 58.8185 %
||T1||/||T2|| : 0.8367
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 | | 0.313501 |
| 4 1 | 3 1 | 3 | | 0.549717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.236055 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226715 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.222790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.226715 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197039 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.213058 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.222790 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.213058 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.181011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.128346
Printed all double excitations greater than 0.153386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3481 %
Double Excitation Contribution : 27.6519 %
||T1||/||T2|| : 1.6175
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 | | 0.845698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.170677 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138761 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.146348 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138761 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.146348 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.122455 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110885 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.113418 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.111771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.170115
Printed all double excitations greater than 0.105170
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= 0.526595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279860 7.615389
2 0.526595 14.329371
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 -7.492206747148852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9389 %
Double Excitation Contribution : 10.0611 %
||T1||/||T2|| : 2.9899
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 | | 0.939791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.123594 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.118976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.112228 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.110638 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123177 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.066376 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189672
Printed all double excitations greater than 0.063439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1815 %
Double Excitation Contribution : 58.8185 %
||T1||/||T2|| : 0.8367
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 | | 0.313501 |
| 4 1 | 3 1 | 3 | | 0.549717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.236055 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226715 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.222790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.226715 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197039 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.213058 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.222790 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.213058 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.181011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.128346
Printed all double excitations greater than 0.153386
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279860 7.615389
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 -7.738941046727464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9389 %
Double Excitation Contribution : 10.0611 %
||T1||/||T2|| : 2.9899
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 | | 0.939791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.123594 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.118976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.112228 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.110638 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.123177 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.066376 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189672
Printed all double excitations greater than 0.063439
*******************************************************************************
--------------------------
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= 0.560211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797282857 7.6117938563
2 0.5420262474 14.7492844690
3 0.5602112874 15.2441245813
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.739073183475081
@@ 4 2 -7.476775221796073
@@ 4 3 -7.458590181723423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5673 %
||T1||/||T2|| : 6.1604
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 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.063523 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061184 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.057203 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.057025 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.063700 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.034260 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3042 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6958 %
||T1||/||T2|| : 6.0079
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 | | -0.789689 |
| 4 1 | 3 1 | 3 | | -0.573576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.052146 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.048398 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.048181 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043833 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.049181 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034025 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037074 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033008 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4756 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5244 %
||T1||/||T2|| : 6.2139
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 | | -0.577172 |
| 4 1 | 3 1 | 3 | | 0.796724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038417 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.035276 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.033536 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037902 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.049193 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046499 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043617 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042185 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.046883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031777
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= 0.560211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279728 7.611794
2 0.542026 14.749284
3 0.560211 15.244125
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 -7.458590181723423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5673 %
||T1||/||T2|| : 6.1604
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 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.063523 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061184 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.057203 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.057025 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.063700 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.034260 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3042 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6958 %
||T1||/||T2|| : 6.0079
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 | | -0.789689 |
| 4 1 | 3 1 | 3 | | -0.573576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.052146 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.048398 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.048181 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043833 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.049181 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034025 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037074 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033008 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4756 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5244 %
||T1||/||T2|| : 6.2139
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 | | -0.577172 |
| 4 1 | 3 1 | 3 | | 0.796724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038417 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.035276 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.033536 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.037902 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.049193 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046499 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043617 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.042185 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.046883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031777
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= 0.542026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279728 7.611794
2 0.542026 14.749284
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 -7.476775221796070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5673 %
||T1||/||T2|| : 6.1604
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 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.063523 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061184 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.057203 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.057025 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.063700 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.034260 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3042 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6958 %
||T1||/||T2|| : 6.0079
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 | | -0.789689 |
| 4 1 | 3 1 | 3 | | -0.573576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.052146 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.048398 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.048181 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043833 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.049181 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034025 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037074 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033008 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032838
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279728 7.611794
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 -7.739073183475082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4327 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5673 %
||T1||/||T2|| : 6.1604
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 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.063523 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061184 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.057203 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.057025 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.063700 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.034260 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9815698928
Total MP2 energy: -8.0105754002
Total CC2 energy: -8.0107134258
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1298641 | 3.53378 | 28501.878 | 95.17 |
| ^1A1 | 2 | 0.2168478 | 5.90073 | 47592.591 | 95.69 |
| ^1A1 | 3 | 0.2316231 | 6.30279 | 50835.398 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1088514 | 2.96200 | 23890.125 | 99.47 |
| ^3A1 | 2 | 0.2014652 | 5.48215 | 44216.491 | 99.22 |
| ^3A1 | 3 | 0.2193522 | 5.96888 | 48142.237 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1658808 | 4.51385 | 36406.623 | 94.72 |
| ^1B1 | 2 | 0.2427766 | 6.60629 | 53283.295 | 95.07 |
| ^1B1 | 3 | 0.2901189 | 7.89454 | 63673.745 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1531257 | 4.16676 | 33607.213 | 99.32 |
| ^3B1 | 2 | 0.2388293 | 6.49888 | 52416.978 | 98.88 |
| ^3B1 | 3 | 0.2738839 | 7.45276 | 60110.577 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1658808 | 4.51385 | 36406.623 | 94.72 |
| ^1B2 | 2 | 0.2427766 | 6.60629 | 53283.295 | 95.07 |
| ^1B2 | 3 | 0.2901189 | 7.89454 | 63673.745 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1531257 | 4.16676 | 33607.213 | 99.32 |
| ^3B2 | 2 | 0.2388293 | 6.49888 | 52416.978 | 98.88 |
| ^3B2 | 3 | 0.2738839 | 7.45276 | 60110.577 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2875237 | 7.82392 | 63104.147 | 95.07 |
| ^1A2 | 2 | 0.5502222 | 14.97231 | 120759.815 | 94.24 |
| ^1A2 | 3 | 0.5706273 | 15.52756 | 125238.206 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2887576 | 7.85749 | 63374.964 | 99.03 |
| ^3A2 | 2 | 0.5522370 | 15.02713 | 121202.013 | 99.06 |
| ^3A2 | 3 | 0.5693400 | 15.49253 | 124955.680 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8808493139
2 ^1A1 -7.7938656241
3 ^1A1 -7.7790903061
1 ^3A1 -7.9018620071
2 ^3A1 -7.8092482684
3 ^3A1 -7.7913612529
1 ^1B1 -7.8448326444
2 ^1B1 -7.7679368700
3 ^1B1 -7.7205944943
1 ^3B1 -7.8575876949
2 ^3B1 -7.7718841008
3 ^3B1 -7.7368294808
1 ^1B2 -7.8448326444
2 ^1B2 -7.7679368700
3 ^1B2 -7.7205944943
1 ^3B2 -7.8575876949
2 ^3B2 -7.7718841008
3 ^3B2 -7.7368294808
1 ^1A2 -7.7231897740
2 ^1A2 -7.4604912181
3 ^1A2 -7.4400861696
1 ^3A2 -7.7219558400
2 ^3A2 -7.4584764159
3 ^3A2 -7.4413734509
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0107134258
Total CCSD energy: -8.0188014708
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1202922 | 3.27332 | 26401.094 | 89.05 |
| ^1A1 | 2 | 0.2097073 | 5.70643 | 46025.436 | 90.86 |
| ^1A1 | 3 | 0.2249553 | 6.12134 | 49371.977 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1054150 | 2.86849 | 23135.912 | 98.59 |
| ^3A1 | 2 | 0.1971321 | 5.36424 | 43265.484 | 98.10 |
| ^3A1 | 3 | 0.2144851 | 5.83644 | 47074.049 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1565512 | 4.25997 | 34359.014 | 88.98 |
| ^1B1 | 2 | 0.2357403 | 6.41482 | 51739.011 | 90.07 |
| ^1B1 | 3 | 0.2814030 | 7.65737 | 61760.830 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1459180 | 3.97063 | 32025.288 | 97.86 |
| ^3B1 | 2 | 0.2326131 | 6.32972 | 51052.672 | 97.54 |
| ^3B1 | 3 | 0.2671021 | 7.26822 | 58622.128 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1565512 | 4.25997 | 34359.014 | 88.98 |
| ^1B2 | 2 | 0.2357403 | 6.41482 | 51739.011 | 90.07 |
| ^1B2 | 3 | 0.2814030 | 7.65737 | 61760.830 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1459180 | 3.97063 | 32025.288 | 97.86 |
| ^3B2 | 2 | 0.2326131 | 6.32972 | 51052.672 | 97.54 |
| ^3B2 | 3 | 0.2671021 | 7.26822 | 58622.128 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2798604 | 7.61539 | 61422.262 | 89.94 |
| ^1A2 | 2 | 0.5265947 | 14.32937 | 115574.182 | 41.18 |
| ^1A2 | 3 | 0.5494354 | 14.95090 | 120587.138 | 72.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2797283 | 7.61179 | 61393.261 | 97.43 |
| ^3A2 | 2 | 0.5420262 | 14.74928 | 118961.009 | 97.30 |
| ^3A2 | 3 | 0.5602113 | 15.24412 | 122952.164 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8985092337
2 ^1A1 -7.8090941530
3 ^1A1 -7.7938461916
1 ^3A1 -7.9133864985
2 ^3A1 -7.8216694167
3 ^3A1 -7.8043163218
1 ^1B1 -7.8622502817
2 ^1B1 -7.7830611899
3 ^1B1 -7.7373984234
1 ^3B1 -7.8728835200
2 ^3B1 -7.7861883805
3 ^3B1 -7.7516993998
1 ^1B2 -7.8622502817
2 ^1B2 -7.7830611899
3 ^1B2 -7.7373984234
1 ^3B2 -7.8728835200
2 ^3B2 -7.7861883805
3 ^3B2 -7.7516993998
1 ^1A2 -7.7389410485
2 ^1A2 -7.4922067475
3 ^1A2 -7.4693660370
1 ^3A2 -7.7390731887
2 ^3A2 -7.4767752270
3 ^3A2 -7.4585901870
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0188014708
Total CC3 energy: -8.0188014692
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1202922 | 3.27332 | 26401.095 | 89.05 |
| ^1A1 | 2 | 0.2097073 | 5.70643 | 46025.436 | 90.86 |
| ^1A1 | 3 | 0.2249553 | 6.12134 | 49371.977 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1054150 | 2.86849 | 23135.912 | 98.59 |
| ^3A1 | 2 | 0.1971321 | 5.36424 | 43265.485 | 98.10 |
| ^3A1 | 3 | 0.2144852 | 5.83644 | 47074.049 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1565512 | 4.25997 | 34359.014 | 88.98 |
| ^1B1 | 2 | 0.2357403 | 6.41482 | 51739.011 | 90.07 |
| ^1B1 | 3 | 0.2814030 | 7.65737 | 61760.830 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1459180 | 3.97063 | 32025.289 | 97.86 |
| ^3B1 | 2 | 0.2326131 | 6.32972 | 51052.673 | 97.54 |
| ^3B1 | 3 | 0.2671021 | 7.26822 | 58622.129 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1565512 | 4.25997 | 34359.014 | 88.98 |
| ^1B2 | 2 | 0.2357403 | 6.41482 | 51739.011 | 90.07 |
| ^1B2 | 3 | 0.2814030 | 7.65737 | 61760.830 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1459180 | 3.97063 | 32025.289 | 97.86 |
| ^3B2 | 2 | 0.2326131 | 6.32972 | 51052.673 | 97.54 |
| ^3B2 | 3 | 0.2671021 | 7.26822 | 58622.129 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2798604 | 7.61539 | 61422.262 | 89.94 |
| ^1A2 | 2 | 0.5265947 | 14.32937 | 115574.181 | 41.18 |
| ^1A2 | 3 | 0.5494354 | 14.95090 | 120587.138 | 72.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2797283 | 7.61179 | 61393.262 | 97.43 |
| ^3A2 | 2 | 0.5420262 | 14.74928 | 118961.010 | 97.30 |
| ^3A2 | 3 | 0.5602113 | 15.24412 | 122952.165 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8985092281
2 ^1A1 -7.8090941501
3 ^1A1 -7.7938461881
1 ^3A1 -7.9133864985
2 ^3A1 -7.8216694130
3 ^3A1 -7.8043163169
1 ^1B1 -7.8622502797
2 ^1B1 -7.7830611881
3 ^1B1 -7.7373984216
1 ^3B1 -7.8728835159
2 ^3B1 -7.7861883754
3 ^3B1 -7.7516993948
1 ^1B2 -7.8622502797
2 ^1B2 -7.7830611881
3 ^1B2 -7.7373984216
1 ^3B2 -7.8728835159
2 ^3B2 -7.7861883754
3 ^3B2 -7.7516993948
1 ^1A2 -7.7389410467
2 ^1A2 -7.4922067471
3 ^1A2 -7.4693660355
1 ^3A2 -7.7390731835
2 ^3A2 -7.4767752218
3 ^3A2 -7.4585901817
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 717.639 188.026
Date and time (Linux) : Sat Jan 18 07:30:03 2020
Host name : nazare125
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 1 second
Total wall time used in DALTON: 3 minutes 9 seconds
Date and time (Linux) : Sat Jan 18 07:30:03 2020
Host name : nazare125
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