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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 : nazare101
* 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 1.800
*******************************************************************
*********** 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 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819
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 2.36 seconds
Total CPU time used in HERMIT: 2.67 seconds
Total wall time used in HERMIT: 0.69 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
-2.527582 -0.549509 -0.159752 -0.067156
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 0.88 seconds
WALL time used in FORMSUP is 0.31 seconds
@ 1 -7.82589164840 9.25D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.902516
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85869012068 1.67D-01 -3.28D-02 2 0 0 0
Virial theorem: -V/T = 1.930600
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.86251343844 4.75D-02 -3.82D-03 2 0 0 0
Virial theorem: -V/T = 1.933977
@ MULPOP Li 0.31; H -0.31;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.86326130199 1.51D-02 -7.48D-04 2 0 0 0
Virial theorem: -V/T = 1.934875
@ MULPOP Li 0.32; H -0.32;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.86339125250 3.25D-03 -1.30D-04 2 0 0 0
Virial theorem: -V/T = 1.935137
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.86339858556 4.44D-04 -7.33D-06 2 0 0 0
Virial theorem: -V/T = 1.935189
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.86339869766 4.24D-05 -1.12D-07 2 0 0 0
Virial theorem: -V/T = 1.935202
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.86339869826 4.53D-06 -5.96D-10 2 0 0 0
Virial theorem: -V/T = 1.935202
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.86339869826 7.04D-07 -6.23D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.863398698263 7.04D-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 -2.43332929 -0.32079937 0.00168955 0.04945880 0.06017950
0.14721436 0.17188969 0.18235024 0.19582034 0.35471751
0.38934130 0.44220524 0.46412594 0.48237911 0.51102565
0.68058135 0.80048194 0.92278459 1.00502191 1.01108545
1.10523861 1.22676359
2 B1 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544
0.49602250 0.50061007 0.65983472 0.99125205 1.18069668
1.25503904 1.25908935 1.36098820 1.40783378 1.63921559
1.97199849 2.68514699 3.56805170 4.28828279 5.24788715
3 B2 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544
0.49602250 0.50061007 0.65983472 0.99125205 1.18069668
1.25503904 1.25908935 1.36098820 1.40783378 1.63921559
1.97199849 2.68514699 3.56805170 4.28828279 5.24788715
4 A2 0.17188969 0.46412594 0.51102565 1.00502191 1.22676359
1.25493114 1.34291831 1.98638751 3.03432010 6.36683317
8.87352115
E(LUMO) : 0.00168955 au (symmetry 1)
- E(HOMO) : -0.32079937 au (symmetry 1)
------------------------------------------
gap : 0.32248892 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.333 0.427
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.863398698263
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.530065364930
@ Final gradient norm: 0.000000703520
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 0.9932 -0.0100 0.0098 -0.0217 -0.0491 0.0276 0.0000
2 Li :s 0.0040 0.3151 0.0691 0.0087 0.0134 0.1114 0.0000
3 Li :s -0.0032 0.0089 11.6773 -17.5848 -34.6764 36.0396 -0.0000
4 Li :s -0.0311 0.3645 -19.4979 37.6160 55.9334 -67.8111 0.0000
5 Li :s 0.0012 0.0095 2.7071 -4.1973 -5.3069 4.5104 -0.0000
6 Li :pz -0.0097 0.1377 -0.0423 0.0190 -0.0538 0.0061 0.0000
7 Li :pz -0.0287 0.0849 0.1397 2.4736 -1.6288 -5.3952 -0.0000
8 Li :pz -0.0010 0.0474 0.1604 1.3181 -1.8018 -1.1343 -0.0000
9 Li :pz 0.0002 0.0024 -0.5608 -1.3090 1.0894 0.6460 0.0000
10 Li :dxx 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 0.4125
11 Li :dyy 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 -0.4125
12 Li :dzz -0.0030 0.0113 -0.0219 0.2260 0.0350 -0.4676 -0.0000
13 Li :dxx 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 -1.8487
14 Li :dyy 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 1.8487
15 Li :dzz 0.0061 0.0051 0.1102 -0.6432 -0.3832 0.8405 0.0000
16 Li :dxx 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 0.9124
17 Li :dyy 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 -0.9124
18 Li :dzz 0.0042 -0.0271 2.2700 -3.8787 -6.3867 9.0717 -0.0000
19 Li :fxxz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 0.0144
20 Li :fyyz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 -0.0144
21 Li :fzzz 0.0008 0.0094 -0.0015 -0.0527 0.0176 0.1353 -0.0000
22 Li :fxxz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 -0.0409
23 Li :fyyz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 0.0409
24 Li :fzzz 0.0023 0.0027 0.0174 -0.1633 0.0343 0.7729 0.0000
25 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 0.1406
26 Li :g500 0.0008 0.0004 -0.0145 -0.0005 0.0216 -0.1173 0.0000
27 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 0.1412
28 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 -0.1406
29 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 -0.1412
30 Li :g500 -0.0005 0.0005 -0.0004 0.0452 0.0068 -0.0404 -0.0000
31 H :s 0.0888 0.8854 -0.1222 0.1150 -0.1340 0.1442 -0.0000
32 H :s -0.0111 -0.0306 0.0286 0.0124 -0.0506 0.1249 -0.0000
33 H :s -0.0116 -0.1521 -0.0711 -1.7038 0.9907 4.9017 0.0000
34 H :s -0.0262 -0.0307 -0.8819 -1.8636 2.8960 -4.8070 0.0000
35 H :pz -0.0058 -0.0036 0.0136 -0.0222 -0.0133 0.1491 0.0000
36 H :pz 0.0078 -0.0038 -0.0484 0.0899 0.0519 -0.5993 -0.0000
37 H :pz -0.0080 -0.0221 0.0168 0.3105 -0.1647 -0.8443 0.0000
41 H :dxx -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 -0.0017
42 H :dyy -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 0.0017
43 H :dzz 0.0002 0.0054 0.0036 -0.0102 -0.0053 0.0533 -0.0000
44 H :fxxz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 -0.0001
45 H :fyyz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 0.0001
46 H :fzzz -0.0015 -0.0014 0.0050 -0.0074 -0.0055 0.0526 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0674 -0.0480 -0.0839 0.1098 0.0031
2 Li :s 0.2703 -0.1297 -0.0183 0.3625 -0.1668
3 Li :s 50.4659 -35.8713 -58.9387 -33.5436 37.9290
4 Li :s -89.4221 36.9006 99.5969 73.2667 -57.1764
5 Li :s 5.9992 -1.8524 -4.1207 -3.9697 2.8298
6 Li :pz -0.0207 0.0854 -0.0095 0.0254 0.0442
7 Li :pz 0.4497 -5.3879 15.0089 -1.1227 7.0789
8 Li :pz -0.5439 -5.1254 -2.2130 2.8294 0.9439
9 Li :pz 0.0633 1.3356 0.0848 -0.4279 -0.2953
10 Li :dxx 0.0558 0.1360 -0.4270 0.1023 0.3937
11 Li :dyy 0.0558 0.1360 -0.4270 0.1023 0.3937
12 Li :dzz -0.0487 0.0659 2.9392 -1.7556 0.1818
13 Li :dxx -0.5277 -0.0724 -3.3279 0.4081 -3.5921
14 Li :dyy -0.5277 -0.0724 -3.3279 0.4081 -3.5921
15 Li :dzz 0.6984 -0.7107 -8.4050 6.5793 1.0776
16 Li :dxx 10.5693 -4.2998 -13.0939 -8.6018 7.4302
17 Li :dyy 10.5693 -4.2998 -13.0939 -8.6018 7.4302
18 Li :dzz 9.3192 -6.1356 -15.7179 -7.8299 5.9993
19 Li :fxxz -0.0743 0.0647 -1.1225 0.1911 -0.3877
20 Li :fyyz -0.0743 0.0647 -1.1225 0.1911 -0.3877
21 Li :fzzz -0.0031 0.0938 -0.3266 -0.0230 -0.1293
22 Li :fxxz -0.2330 0.2402 -2.7169 0.8244 -0.8857
23 Li :fyyz -0.2330 0.2402 -2.7169 0.8244 -0.8857
24 Li :fzzz -0.2658 -0.0809 -2.9905 0.8997 -0.9474
25 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922
26 Li :g500 0.0852 0.0501 -0.0524 0.0508 0.3844
27 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932
28 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922
29 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932
30 Li :g500 -0.0331 0.0126 0.6051 -0.5158 -0.0705
31 H :s 0.0380 0.2397 0.2078 0.2686 0.2853
32 H :s -0.0316 -0.1893 -0.2188 -0.1565 -0.1430
33 H :s -1.3075 2.3836 -17.9661 5.2470 -5.9353
34 H :s 4.3304 15.4651 33.0809 -19.7619 3.3016
35 H :pz -0.0287 -0.0424 -0.3082 -0.0707 -0.1584
36 H :pz 0.1147 0.1470 1.2915 0.2181 0.6346
37 H :pz 0.1465 -0.5030 2.9629 -0.7099 0.9751
41 H :dxx 0.0004 -0.0437 0.0311 -0.0353 0.0031
42 H :dyy 0.0004 -0.0437 0.0311 -0.0353 0.0031
43 H :dzz -0.0027 -0.0080 -0.1221 -0.0221 -0.0450
44 H :fxxz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554
45 H :fyyz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554
46 H :fzzz -0.0099 -0.0164 -0.1069 -0.0274 -0.0566
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381
2 Li :px 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825
3 Li :px -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561
4 Li :px 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437
5 Li :dxz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521
6 Li :dxz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 0.0000 4.6955
7 Li :dxz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847
8 Li :fxxx -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761
9 Li :fxyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761
10 Li :fxzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 0.0000 -0.1698
11 Li :fxxx 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487
12 Li :fxyy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487
13 Li :fxzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437
14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036
15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036
16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069
17 H :px -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 0.0000 -0.3728
18 H :px 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271
19 H :px 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105
21 H :dxz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216
22 H :fxxx -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400
23 H :fxyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400
24 H :fxzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388
Orbital 8 9 10
1 Li :px 0.3201 0.0149 0.0208
2 Li :px 1.5176 1.0710 2.0424
3 Li :px 2.4380 0.0932 0.1246
4 Li :px -0.6495 -0.0163 -0.0262
5 Li :dxz 0.4962 3.4130 0.4873
6 Li :dxz -0.4589 -11.9744 -0.9565
7 Li :dxz 0.0665 1.4757 0.0672
8 Li :fxxx 0.0547 -0.0429 0.0641
9 Li :fxyy 0.0547 -0.0429 0.0641
10 Li :fxzz 0.4227 0.0645 -0.1985
11 Li :fxxx -0.6189 -0.1152 -0.2713
12 Li :fxyy -0.6189 -0.1152 -0.2713
13 Li :fxzz -0.6657 -0.0406 0.2233
14 Li :g500 0.0326 1.1147 0.3696
15 Li :g500 0.0326 1.1147 0.3696
16 Li :g500 0.1453 1.2204 0.0076
17 H :px 0.0557 -0.0257 -1.1051
18 H :px -0.1786 0.1651 4.1388
19 H :px -1.1575 -0.8845 -2.8134
20 H :dxz -0.0121 0.0033 -0.0135
21 H :dxz 0.0726 -0.0336 0.0746
22 H :fxxx 0.0196 -0.0102 -0.4045
23 H :fxyy 0.0196 -0.0102 -0.4045
24 H :fxzz 0.0234 -0.0071 -0.4088
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381
2 Li :py 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825
3 Li :py -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561
4 Li :py 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437
5 Li :dyz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521
6 Li :dyz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 -0.0000 4.6955
7 Li :dyz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847
8 Li :fxxy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761
9 Li :fyyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761
10 Li :fyzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 -0.0000 -0.1698
11 Li :fxxy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487
12 Li :fyyy 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487
13 Li :fyzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437
14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036
15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036
16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069
17 H :py -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 -0.0000 -0.3728
18 H :py 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271
19 H :py 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105
21 H :dyz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216
22 H :fxxy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400
23 H :fyyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400
24 H :fyzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388
Orbital 8 9 10
1 Li :py 0.3201 0.0149 0.0208
2 Li :py 1.5176 1.0710 2.0424
3 Li :py 2.4380 0.0932 0.1246
4 Li :py -0.6495 -0.0163 -0.0262
5 Li :dyz 0.4962 3.4130 0.4873
6 Li :dyz -0.4589 -11.9744 -0.9565
7 Li :dyz 0.0665 1.4757 0.0672
8 Li :fxxy 0.0547 -0.0429 0.0641
9 Li :fyyy 0.0547 -0.0429 0.0641
10 Li :fyzz 0.4227 0.0645 -0.1985
11 Li :fxxy -0.6189 -0.1152 -0.2713
12 Li :fyyy -0.6189 -0.1152 -0.2713
13 Li :fyzz -0.6657 -0.0406 0.2233
14 Li :g500 0.0326 1.1147 0.3696
15 Li :g500 0.0326 1.1147 0.3696
16 Li :g500 0.1453 1.2204 0.0076
17 H :py 0.0557 -0.0257 -1.1051
18 H :py -0.1786 0.1651 4.1388
19 H :py -1.1575 -0.8845 -2.8134
20 H :dyz -0.0121 0.0033 -0.0135
21 H :dyz 0.0726 -0.0336 0.0746
22 H :fxxy 0.0196 -0.0102 -0.4045
23 H :fyyy 0.0196 -0.0102 -0.4045
24 H :fyzz 0.0234 -0.0071 -0.4088
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8249 -1.6396 -0.9329 3.0758 0.0700 -0.0000 0.3147
2 Li :dxy 3.6975 7.6411 4.2276 -11.4875 0.1849 0.0000 -0.7977
3 Li :dxy -1.8247 -1.6121 -0.8264 1.4348 -0.0206 -0.0000 0.0867
4 Li :fxyz -0.0288 0.2105 -0.4244 -0.1529 0.0985 0.0000 1.7060
5 Li :fxyz 0.0818 -0.6619 1.1403 0.0844 0.0374 -0.0000 -1.0549
6 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 0.2887 0.0664
7 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 -0.2887 0.0664
8 Li :g500 -0.2824 -0.5536 -0.3678 1.0742 0.6893 -0.0000 0.1315
9 H :dxy -0.0009 0.0043 -0.0090 0.0007 0.0354 0.0000 0.0263
10 H :dxy 0.0035 -0.0330 0.0712 0.0127 -0.2497 0.0000 -0.1808
11 H :fxyz 0.0002 0.0052 -0.0077 -0.0061 0.0041 -0.0000 0.0173
Orbital 8 9 10
1 Li :dxy -0.8091 0.6893 0.0832
2 Li :dxy 9.9049 0.0523 1.3729
3 Li :dxy -0.9556 -0.0008 -0.1257
4 Li :fxyz -0.0001 1.0334 0.2090
5 Li :fxyz -0.0032 -0.3754 -0.1411
6 Li :g500 -1.0945 -0.0686 -0.1584
7 Li :g500 -1.0945 -0.0686 -0.1584
8 Li :g500 -1.0987 0.3169 -0.1757
9 H :dxy -0.0002 0.1648 -0.0855
10 H :dxy -0.0070 -1.6862 -0.1049
11 H :fxyz 0.0138 0.0078 1.0335
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 -2.4333
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 : -7.8941384629580567
Iter. 1: Coupled cluster CC2 energy : -7.8941363147710879
Iter. 2: Coupled cluster CC2 energy : -7.8941940111375208
Iter. 3: Coupled cluster CC2 energy : -7.8941958778174115
Iter. 4: Coupled cluster CC2 energy : -7.8941948860221087
Iter. 5: Coupled cluster CC2 energy : -7.8941951691624181
Iter. 6: Coupled cluster CC2 energy : -7.8941952063896670
Iter. 7: Coupled cluster CC2 energy : -7.8941951974982336
CC2 energy converged to within 0.10D-07 is -7.894195197498
Final 2-norm of the CC vector function: 1.59924031D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total MP2 energy: -7.8941384630
Total CC2 energy: -7.8941951975
+--------------------------------------------+
! 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 0.1515406414 4.1236306160
2 0.2407491277 6.5511170118
3 0.2565603487 6.9813622228
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.742654556120462
@@ 1 2 -7.653446069808309
@@ 1 3 -7.637634848750658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4812 %
Double Excitation Contribution : 3.5188 %
||T1||/||T2|| : 5.2363
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 | | 0.809329 |
| 1 1 | 3 1 | 3 | | 0.502921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059536 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.039343 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080207 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061474 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.059179 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.047275 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.037805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5869 %
Double Excitation Contribution : 4.4131 %
||T1||/||T2|| : 4.6540
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 | | -0.209973 |
| 1 1 | 2 1 | 2 | | 0.881294 |
| 1 1 | 3 1 | 3 | | 0.224485 |
| 1 1 | 6 1 | 6 | | 0.222297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081951 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060965 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.082585 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.080532 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.064928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9505 %
Double Excitation Contribution : 4.0495 %
||T1||/||T2|| : 4.8677
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 | | -0.506792 |
| 1 1 | 2 1 | 2 | | -0.324114 |
| 1 1 | 3 1 | 3 | | 0.719835 |
| 1 1 | 7 1 | 7 | | -0.223019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051533 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.053356 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.044781 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064173 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.045537 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062122 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.066231 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040247
--------------------------
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 0.1324735244 3.6047879699
2 0.2239576559 6.0941978201
3 0.2522581332 6.8642929823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.761721673104717
@@ 1 2 -7.670237541647291
@@ 1 3 -7.641937064307412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4828 %
||T1||/||T2|| : 14.3564
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 | | 0.766183 |
| 1 1 | 3 1 | 3 | | 0.523926 |
| 1 1 | 7 1 | 7 | | -0.238569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016898 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026257 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021697 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022025 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.017429 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.016579 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2421 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7579 %
||T1||/||T2|| : 11.4431
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 | | 0.836218 |
| 1 1 | 4 1 | 4 | | 0.310195 |
| 1 1 | 6 1 | 6 | | 0.238328 |
| 1 1 | 7 1 | 7 | | 0.262518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035489 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025411 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027654 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029381 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029301 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.019661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8567 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1433 %
||T1||/||T2|| : 9.2987
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 | | -0.604520 |
| 1 1 | 3 1 | 3 | | 0.710933 |
| 1 1 | 6 1 | 6 | | 0.220653 |
| 1 1 | 7 1 | 7 | | -0.217941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050859 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035342 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.024795 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029798 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022818 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021385
*******************************************************************************
--------------------------
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 0.1904223943 5.1816569337
2 0.2700300690 7.3478919553
3 0.3184525159 8.6655337630
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.703772803191424
@@ 2 2 -7.624165128518331
@@ 2 3 -7.575742681589142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6739 %
Double Excitation Contribution : 4.3261 %
||T1||/||T2|| : 4.7027
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 | | 0.734219 |
| 2 1 | 2 1 | 2 | | -0.590651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061967 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045499 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.048872 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066173 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058171 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049311 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047939 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||T1||/||T2|| : 4.6231
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 | | 0.634089 |
| 2 1 | 2 1 | 2 | | 0.686381 |
| 2 1 | 4 1 | 4 | | -0.272628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058864 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063797 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050488 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050326 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048169 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054874 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054232 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8132 %
Double Excitation Contribution : 4.1868 %
||T1||/||T2|| : 4.7838
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 | | 0.949556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061021 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.059845 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.049461 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.078555 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083314 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066307 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.048525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040923
*******************************************************************************
--------------------------
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 0.1665783136 4.5328264921
2 0.2613772162 7.1124358527
3 0.3096263497 8.4253615630
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.727616883910225
@@ 2 2 -7.632817981337483
@@ 2 3 -7.584568847807752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4869 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5131 %
||T1||/||T2|| : 13.9244
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 | | -0.618986 |
| 2 1 | 2 1 | 2 | | 0.643267 |
| 2 1 | 3 1 | 3 | | 0.298594 |
| 2 1 | 4 1 | 4 | | -0.288273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017942 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015518 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.014841 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021325 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021103 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018566 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016359 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0831 %
||T1||/||T2|| : 9.5564
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 | | 0.771247 |
| 2 1 | 2 1 | 2 | | 0.510112 |
| 2 1 | 4 1 | 4 | | -0.288991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033385 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027359 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028362 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037578 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037042 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1327 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8673 %
||T1||/||T2|| : 10.6909
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 | | -0.391304 |
| 2 1 | 3 1 | 3 | | 0.892402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020074 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.018995 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030980 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021718 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.025393 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031919 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029617 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018626
*******************************************************************************
--------------------------
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 0.1904223943 5.1816569337
2 0.2700300690 7.3478919553
3 0.3184525159 8.6655337630
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.703772803191425
@@ 3 2 -7.624165128518333
@@ 3 3 -7.575742681589097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6739 %
Double Excitation Contribution : 4.3261 %
||T1||/||T2|| : 4.7027
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 | | 0.734219 |
| 3 1 | 2 1 | 2 | | -0.590651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061967 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045499 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.048872 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066173 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058171 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049311 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047939 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||T1||/||T2|| : 4.6231
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 | | 0.634089 |
| 3 1 | 2 1 | 2 | | 0.686381 |
| 3 1 | 4 1 | 4 | | -0.272628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058864 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063797 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050488 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050326 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048169 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054874 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054232 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8132 %
Double Excitation Contribution : 4.1868 %
||T1||/||T2|| : 4.7838
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 | | 0.949556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061021 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.059845 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.049461 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.078555 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083314 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066307 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.048525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040923
*******************************************************************************
--------------------------
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 0.1665783136 4.5328264921
2 0.2613772162 7.1124358527
3 0.3096263497 8.4253615630
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.727616883910228
@@ 3 2 -7.632817981337481
@@ 3 3 -7.584568847807720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4869 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5131 %
||T1||/||T2|| : 13.9244
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 | | -0.618986 |
| 3 1 | 2 1 | 2 | | 0.643267 |
| 3 1 | 3 1 | 3 | | 0.298594 |
| 3 1 | 4 1 | 4 | | -0.288273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017942 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015518 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.014841 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021325 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021103 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018566 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016359 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0831 %
||T1||/||T2|| : 9.5564
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 | | 0.771247 |
| 3 1 | 2 1 | 2 | | 0.510112 |
| 3 1 | 4 1 | 4 | | -0.288991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033385 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027359 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028362 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037578 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037042 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1327 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8673 %
||T1||/||T2|| : 10.6909
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 | | -0.391304 |
| 3 1 | 3 1 | 3 | | 0.892402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020074 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.018995 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030980 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021718 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.025393 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031919 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029617 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018626
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3147106270 8.5637117856
2 0.5733508963 15.6016715268
3 0.5962974633 16.2260793784
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.579484570523775
@@ 4 2 -7.320844301181878
@@ 4 3 -7.297897734156766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5550 %
Double Excitation Contribution : 4.4450 %
||T1||/||T2|| : 4.6365
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 | | 0.966088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075277 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.058065 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.060195 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.086024 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074585 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.065110 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
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 | | 0.798607 |
| 4 1 | 3 1 | 3 | | 0.532920 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045114 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056399 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.048717 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.061066 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056165 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.046436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7318 %
Double Excitation Contribution : 4.2682 %
||T1||/||T2|| : 4.7359
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 | | -0.551135 |
| 4 1 | 3 1 | 3 | | 0.804273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.043846 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043566 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046103 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.058151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058701 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.049828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041319
*******************************************************************************
--------------------------
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 0.3155816361 8.5874131487
2 0.5728027604 15.5867559910
3 0.5954794455 16.2038199816
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578613561427424
@@ 4 2 -7.321392437051535
@@ 4 3 -7.298715751964126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9018 %
||T1||/||T2|| : 10.4827
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 | | 0.982768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033486 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.027117 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.027525 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.037893 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.031826 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.021786 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.020755 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2093 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7907 %
||T1||/||T2|| : 11.2015
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 | | -0.755339 |
| 4 1 | 3 1 | 3 | | -0.623112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024031 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.018270 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019663 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027346 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024511 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.021230 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018974 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.017969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1978 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8022 %
||T1||/||T2|| : 11.1198
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 | | -0.634714 |
| 4 1 | 3 1 | 3 | | 0.763235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021969 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.018065 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025093 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.022763 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019640 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022074 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.018585 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.024255 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023997 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017914
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 : -7.8941951974982336
Iter. 1: Coupled cluster CCSD energy : -7.8992476810970338
Iter. 2: Coupled cluster CCSD energy : -7.9020868595650162
Iter. 3: Coupled cluster CCSD energy : -7.9021630694599319
Iter. 4: Coupled cluster CCSD energy : -7.9022040742092727
Iter. 5: Coupled cluster CCSD energy : -7.9022125620076213
Iter. 6: Coupled cluster CCSD energy : -7.9022121438884714
Iter. 7: Coupled cluster CCSD energy : -7.9022127866979401
Iter. 8: Coupled cluster CCSD energy : -7.9022139549009109
Iter. 9: Coupled cluster CCSD energy : -7.9022138586952702
Iter. 10: Coupled cluster CCSD energy : -7.9022138217893678
Iter. 11: Coupled cluster CCSD energy : -7.9022138128185757
CCSD energy converged to within 0.10D-07 is -7.902213812819
Final 2-norm of the CC vector function: 1.59873385D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.8941951975
Total CCSD energy: -7.9022138128
+--------------------------------------------+
! 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 0.1425184606 3.8781245881
2 0.2330237589 6.3408990348
3 0.2505579711 6.8180292179
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.759695352228027
@@ 1 2 -7.669190053869263
@@ 1 3 -7.651655841738818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4302 %
Double Excitation Contribution : 8.5698 %
||T1||/||T2|| : 3.2663
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 | | 0.783588 |
| 1 1 | 3 1 | 3 | | 0.494695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0776 %
Double Excitation Contribution : 8.9224 %
||T1||/||T2|| : 3.1950
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 | | 0.869822 |
| 1 1 | 6 1 | 6 | | 0.222357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1645 %
Double Excitation Contribution : 7.8355 %
||T1||/||T2|| : 3.4297
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 | | -0.519964 |
| 1 1 | 2 1 | 2 | | -0.270187 |
| 1 1 | 3 1 | 3 | | 0.705376 |
| 1 1 | 7 1 | 7 | | -0.220300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
--------------------------
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 0.1295288677 3.5246597849
2 0.2189039360 5.9566791066
3 0.2468151528 6.7161819515
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.772684945131019
@@ 1 2 -7.683309876854776
@@ 1 3 -7.655398660025957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1973 %
||T1||/||T2|| : 9.0840
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 | | 0.772911 |
| 1 1 | 3 1 | 3 | | 0.524000 |
| 1 1 | 7 1 | 7 | | -0.221874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7486 %
||T1||/||T2|| : 7.4960
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 | | 0.847272 |
| 1 1 | 4 1 | 4 | | 0.302624 |
| 1 1 | 6 1 | 6 | | 0.240702 |
| 1 1 | 7 1 | 7 | | 0.255640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1718 %
||T1||/||T2|| : 6.7115
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 | | -0.599492 |
| 1 1 | 3 1 | 3 | | 0.709195 |
| 1 1 | 6 1 | 6 | | 0.214302 |
| 1 1 | 7 1 | 7 | | -0.232586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.029474
*******************************************************************************
--------------------------
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 0.1813658570 4.9352160173
2 0.2634795783 7.1696440360
3 0.3094362083 8.4201875522
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.720847955822507
@@ 2 2 -7.638734234539546
@@ 2 3 -7.592777604530093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 2 1 | 2 1 | 2 | | -0.583439 |
| 2 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 2 1 | 2 1 | 2 | | 0.655823 |
| 2 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
*******************************************************************************
--------------------------
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 0.1614479793 4.3932229954
2 0.2559353433 6.9643549583
3 0.3017154614 8.2100953425
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.740765833491130
@@ 2 2 -7.646278469559654
@@ 2 3 -7.600498351410839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 2 1 | 2 1 | 2 | | 0.639532 |
| 2 1 | 3 1 | 3 | | 0.291536 |
| 2 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 2 1 | 2 1 | 2 | | 0.522078 |
| 2 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 2 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
*******************************************************************************
--------------------------
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 0.1813658570 4.9352160173
2 0.2634795783 7.1696440360
3 0.3094362083 8.4201875522
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.720847955822506
@@ 3 2 -7.638734234539548
@@ 3 3 -7.592777604530097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 3 1 | 2 1 | 2 | | -0.583439 |
| 3 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 3 1 | 2 1 | 2 | | 0.655823 |
| 3 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
*******************************************************************************
--------------------------
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 0.1614479793 4.3932229954
2 0.2559353433 6.9643549583
3 0.3017154614 8.2100953425
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.740765833491130
@@ 3 2 -7.646278469559654
@@ 3 3 -7.600498351410843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 3 1 | 2 1 | 2 | | 0.639532 |
| 3 1 | 3 1 | 3 | | 0.291536 |
| 3 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 3 1 | 2 1 | 2 | | 0.522078 |
| 3 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 3 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
*******************************************************************************
--------------------------
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 0.3068875563 8.3508352030
2 0.5490529184 14.9404899130
3 0.5825573501 15.8521918784
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595326256547102
@@ 4 2 -7.353160894463702
@@ 4 3 -7.319656462702245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1245 %
Double Excitation Contribution : 8.8755 %
||T1||/||T2|| : 3.2042
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 | | 0.942663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0721 %
Double Excitation Contribution : 38.9279 %
||T1||/||T2|| : 1.2525
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 | | 0.498964 |
| 4 1 | 3 1 | 3 | | 0.575380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.156297
Printed all double excitations greater than 0.124784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6512 %
Double Excitation Contribution : 17.3488 %
||T1||/||T2|| : 2.1827
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 | | -0.804150 |
| 4 1 | 3 1 | 3 | | 0.419241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.181825
Printed all double excitations greater than 0.083304
*******************************************************************************
--------------------------
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 0.3068034065 8.3485453717
2 0.5642602293 15.3543018945
3 0.5856987969 15.9376749936
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595410406301514
@@ 4 2 -7.337953583495689
@@ 4 3 -7.316515015922766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.975906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9109 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0891 %
||T1||/||T2|| : 6.8460
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 | | -0.754079 |
| 4 1 | 3 1 | 3 | | -0.613905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7633 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2367 %
||T1||/||T2|| : 6.6113
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 | | -0.624785 |
| 4 1 | 3 1 | 3 | | 0.761767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029911
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 : -7.9022138128185757
Iter. 1: Coupled cluster CC3 energy : -7.9022138228167425
CC3 energy converged to within 0.10D-07 is -7.902213822817
Final 2-norm of the CC vector function: 4.55823441D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9022138128
Total CC3 energy: -7.9022138228
+--------------------------------------------+
! 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= 0.250558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1425184729 3.8781249236
2 0.2330237553 6.3408989348
3 0.2505579787 6.8180294247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.759695349899674
@@ 1 2 -7.669190067544109
@@ 1 3 -7.651655844139165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4302 %
Double Excitation Contribution : 8.5698 %
||T1||/||T2|| : 3.2663
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 | | 0.783588 |
| 1 1 | 3 1 | 3 | | 0.494695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0776 %
Double Excitation Contribution : 8.9224 %
||T1||/||T2|| : 3.1950
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 | | 0.869822 |
| 1 1 | 6 1 | 6 | | 0.222357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1645 %
Double Excitation Contribution : 7.8355 %
||T1||/||T2|| : 3.4297
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 | | -0.519964 |
| 1 1 | 2 1 | 2 | | -0.270187 |
| 1 1 | 3 1 | 3 | | 0.705377 |
| 1 1 | 7 1 | 7 | | -0.220300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
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= 0.250558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142518 3.878125
2 0.233024 6.340899
3 0.250558 6.818029
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 -7.651655844139055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4302 %
Double Excitation Contribution : 8.5698 %
||T1||/||T2|| : 3.2663
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 | | 0.783588 |
| 1 1 | 3 1 | 3 | | 0.494695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0776 %
Double Excitation Contribution : 8.9224 %
||T1||/||T2|| : 3.1950
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 | | 0.869822 |
| 1 1 | 6 1 | 6 | | 0.222357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1645 %
Double Excitation Contribution : 7.8355 %
||T1||/||T2|| : 3.4297
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 | | -0.519964 |
| 1 1 | 2 1 | 2 | | -0.270187 |
| 1 1 | 3 1 | 3 | | 0.705377 |
| 1 1 | 7 1 | 7 | | -0.220300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
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= 0.233024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142518 3.878125
2 0.233024 6.340899
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 -7.669190067544548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4302 %
Double Excitation Contribution : 8.5698 %
||T1||/||T2|| : 3.2663
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 | | 0.783588 |
| 1 1 | 3 1 | 3 | | 0.494695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0776 %
Double Excitation Contribution : 8.9224 %
||T1||/||T2|| : 3.1950
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 | | 0.869822 |
| 1 1 | 6 1 | 6 | | 0.222357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142518 3.878125
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 -7.759695349899655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4302 %
Double Excitation Contribution : 8.5698 %
||T1||/||T2|| : 3.2663
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 | | 0.783588 |
| 1 1 | 3 1 | 3 | | 0.494695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
--------------------------
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= 0.246815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295288602 3.5246595823
2 0.2189039489 5.9566794593
3 0.2468151550 6.7161820108
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.772684962574369
@@ 1 2 -7.683309873889496
@@ 1 3 -7.655398667843455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1973 %
||T1||/||T2|| : 9.0840
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 | | 0.772911 |
| 1 1 | 3 1 | 3 | | 0.524000 |
| 1 1 | 7 1 | 7 | | -0.221874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7486 %
||T1||/||T2|| : 7.4960
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 | | 0.847272 |
| 1 1 | 4 1 | 4 | | 0.302624 |
| 1 1 | 6 1 | 6 | | 0.240702 |
| 1 1 | 7 1 | 7 | | 0.255640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1718 %
||T1||/||T2|| : 6.7115
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 | | -0.599492 |
| 1 1 | 3 1 | 3 | | 0.709195 |
| 1 1 | 6 1 | 6 | | 0.214302 |
| 1 1 | 7 1 | 7 | | -0.232586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.029474
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= 0.246815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129529 3.524660
2 0.218904 5.956679
3 0.246815 6.716182
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 -7.655398667843374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1973 %
||T1||/||T2|| : 9.0840
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 | | 0.772911 |
| 1 1 | 3 1 | 3 | | 0.524000 |
| 1 1 | 7 1 | 7 | | -0.221874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7486 %
||T1||/||T2|| : 7.4960
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 | | 0.847272 |
| 1 1 | 4 1 | 4 | | 0.302624 |
| 1 1 | 6 1 | 6 | | 0.240702 |
| 1 1 | 7 1 | 7 | | 0.255640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8282 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1718 %
||T1||/||T2|| : 6.7115
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 | | -0.599492 |
| 1 1 | 3 1 | 3 | | 0.709195 |
| 1 1 | 6 1 | 6 | | 0.214302 |
| 1 1 | 7 1 | 7 | | -0.232586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.029474
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= 0.218904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129529 3.524660
2 0.218904 5.956679
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 -7.683309873889513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1973 %
||T1||/||T2|| : 9.0840
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 | | 0.772911 |
| 1 1 | 3 1 | 3 | | 0.524000 |
| 1 1 | 7 1 | 7 | | -0.221874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7486 %
||T1||/||T2|| : 7.4960
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 | | 0.847272 |
| 1 1 | 4 1 | 4 | | 0.302624 |
| 1 1 | 6 1 | 6 | | 0.240702 |
| 1 1 | 7 1 | 7 | | 0.255640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129529 3.524660
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 -7.772684962574369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1973 %
||T1||/||T2|| : 9.0840
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 | | 0.772911 |
| 1 1 | 3 1 | 3 | | 0.524000 |
| 1 1 | 7 1 | 7 | | -0.221874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021885
*******************************************************************************
--------------------------
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= 0.309436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1813658595 4.9352160858
2 0.2634795805 7.1696440976
3 0.3094362096 8.4201875888
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.720847963303954
@@ 2 2 -7.638734242273905
@@ 2 3 -7.592777613183143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 2 1 | 2 1 | 2 | | -0.583439 |
| 2 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 2 1 | 2 1 | 2 | | 0.655823 |
| 2 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
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= 0.309436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
2 0.263480 7.169644
3 0.309436 8.420188
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 -7.592777613183141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 2 1 | 2 1 | 2 | | -0.583439 |
| 2 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 2 1 | 2 1 | 2 | | 0.655823 |
| 2 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
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= 0.263480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
2 0.263480 7.169644
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 -7.638734242273906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 2 1 | 2 1 | 2 | | -0.583439 |
| 2 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 2 1 | 2 1 | 2 | | 0.655823 |
| 2 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
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 -7.720847963303955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 2 1 | 2 1 | 2 | | -0.583439 |
| 2 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
*******************************************************************************
--------------------------
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= 0.301715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614479827 4.3932230869
2 0.2559353459 6.9643550303
3 0.3017154657 8.2100954599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.740765840128500
@@ 2 2 -7.646278476913699
@@ 2 3 -7.600498357094632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 2 1 | 2 1 | 2 | | 0.639532 |
| 2 1 | 3 1 | 3 | | 0.291536 |
| 2 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 2 1 | 2 1 | 2 | | 0.522078 |
| 2 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 2 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
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= 0.301715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
2 0.255935 6.964355
3 0.301715 8.210095
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 -7.600498357094632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 2 1 | 2 1 | 2 | | 0.639532 |
| 2 1 | 3 1 | 3 | | 0.291536 |
| 2 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 2 1 | 2 1 | 2 | | 0.522078 |
| 2 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 2 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
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= 0.255935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
2 0.255935 6.964355
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 -7.646278476913699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 2 1 | 2 1 | 2 | | 0.639532 |
| 2 1 | 3 1 | 3 | | 0.291536 |
| 2 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 2 1 | 2 1 | 2 | | 0.522078 |
| 2 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
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 -7.740765840128501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 2 1 | 2 1 | 2 | | 0.639532 |
| 2 1 | 3 1 | 3 | | 0.291536 |
| 2 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
*******************************************************************************
--------------------------
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= 0.309436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1813658595 4.9352160858
2 0.2634795805 7.1696440976
3 0.3094362096 8.4201875888
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.720847963303955
@@ 3 2 -7.638734242273904
@@ 3 3 -7.592777613183119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 3 1 | 2 1 | 2 | | -0.583439 |
| 3 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 3 1 | 2 1 | 2 | | 0.655823 |
| 3 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
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= 0.309436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
2 0.263480 7.169644
3 0.309436 8.420188
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 -7.592777613183120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 3 1 | 2 1 | 2 | | -0.583439 |
| 3 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 3 1 | 2 1 | 2 | | 0.655823 |
| 3 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0569 %
Double Excitation Contribution : 8.9431 %
||T1||/||T2|| : 3.1909
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 | | 0.920699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059810
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= 0.263480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
2 0.263480 7.169644
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 -7.638734242273904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 3 1 | 2 1 | 2 | | -0.583439 |
| 3 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4156 %
Double Excitation Contribution : 8.5844 %
||T1||/||T2|| : 3.2633
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 | | 0.635982 |
| 3 1 | 2 1 | 2 | | 0.655823 |
| 3 1 | 4 1 | 4 | | -0.267520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191223
Printed all double excitations greater than 0.058598
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181366 4.935216
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 -7.720847963303954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7921 %
Double Excitation Contribution : 9.2079 %
||T1||/||T2|| : 3.1401
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 | | 0.704155 |
| 3 1 | 2 1 | 2 | | -0.583439 |
| 3 1 | 3 1 | 3 | | -0.192746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060689
*******************************************************************************
--------------------------
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= 0.301715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614479827 4.3932230869
2 0.2559353459 6.9643550303
3 0.3017154657 8.2100954599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.740765840128501
@@ 3 2 -7.646278476913698
@@ 3 3 -7.600498357094616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 3 1 | 2 1 | 2 | | 0.639532 |
| 3 1 | 3 1 | 3 | | 0.291536 |
| 3 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 3 1 | 2 1 | 2 | | 0.522078 |
| 3 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 3 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
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= 0.301715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
2 0.255935 6.964355
3 0.301715 8.210095
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 -7.600498357094616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 3 1 | 2 1 | 2 | | 0.639532 |
| 3 1 | 3 1 | 3 | | 0.291536 |
| 3 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 3 1 | 2 1 | 2 | | 0.522078 |
| 3 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1149 %
||T1||/||T2|| : 6.8032
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 | | -0.367985 |
| 3 1 | 3 1 | 3 | | 0.894982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029086
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= 0.255935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
2 0.255935 6.964355
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 -7.646278476913698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 3 1 | 2 1 | 2 | | 0.639532 |
| 3 1 | 3 1 | 3 | | 0.291536 |
| 3 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1201 %
||T1||/||T2|| : 6.7948
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 | | 0.756904 |
| 3 1 | 2 1 | 2 | | 0.522078 |
| 3 1 | 4 1 | 4 | | -0.293968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161448 4.393223
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 -7.740765840128501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5558 %
||T1||/||T2|| : 7.9546
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 | | -0.624643 |
| 3 1 | 2 1 | 2 | | 0.639532 |
| 3 1 | 3 1 | 3 | | 0.291536 |
| 3 1 | 4 1 | 4 | | -0.278451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
*******************************************************************************
--------------------------
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= 0.582557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068875583 8.3508352569
2 0.5490529233 14.9404900485
3 0.5825573530 15.8521919566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595326264562734
@@ 4 2 -7.353160899479863
@@ 4 3 -7.319656469823729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1245 %
Double Excitation Contribution : 8.8755 %
||T1||/||T2|| : 3.2042
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 | | 0.942663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0721 %
Double Excitation Contribution : 38.9279 %
||T1||/||T2|| : 1.2525
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 | | 0.498964 |
| 4 1 | 3 1 | 3 | | 0.575380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.156297
Printed all double excitations greater than 0.124784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6512 %
Double Excitation Contribution : 17.3488 %
||T1||/||T2|| : 2.1827
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 | | -0.804150 |
| 4 1 | 3 1 | 3 | | 0.419241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.181825
Printed all double excitations greater than 0.083304
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= 0.582557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306888 8.350835
2 0.549053 14.940490
3 0.582557 15.852192
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 -7.319656469823730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1245 %
Double Excitation Contribution : 8.8755 %
||T1||/||T2|| : 3.2042
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 | | 0.942663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0721 %
Double Excitation Contribution : 38.9279 %
||T1||/||T2|| : 1.2525
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 | | 0.498964 |
| 4 1 | 3 1 | 3 | | 0.575380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.156297
Printed all double excitations greater than 0.124784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6512 %
Double Excitation Contribution : 17.3488 %
||T1||/||T2|| : 2.1827
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 | | -0.804150 |
| 4 1 | 3 1 | 3 | | 0.419241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.181825
Printed all double excitations greater than 0.083304
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= 0.549053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306888 8.350835
2 0.549053 14.940490
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 -7.353160899479860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1245 %
Double Excitation Contribution : 8.8755 %
||T1||/||T2|| : 3.2042
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 | | 0.942663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0721 %
Double Excitation Contribution : 38.9279 %
||T1||/||T2|| : 1.2525
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 | | 0.498964 |
| 4 1 | 3 1 | 3 | | 0.575380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8750
Printed all single excitations greater than 0.156297
Printed all double excitations greater than 0.124784
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306888 8.350835
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 -7.595326264562734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1245 %
Double Excitation Contribution : 8.8755 %
||T1||/||T2|| : 3.2042
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 | | 0.942663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
*******************************************************************************
--------------------------
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= 0.585699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068034097 8.3485454589
2 0.5642602332 15.3543020013
3 0.5856988010 15.9376751050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.595410413095230
@@ 4 2 -7.337953589569575
@@ 4 3 -7.316515021827025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.975906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9109 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0891 %
||T1||/||T2|| : 6.8460
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 | | -0.754079 |
| 4 1 | 3 1 | 3 | | -0.613905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7633 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2367 %
||T1||/||T2|| : 6.6113
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 | | -0.624785 |
| 4 1 | 3 1 | 3 | | 0.761767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029911
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= 0.585699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348545
2 0.564260 15.354302
3 0.585699 15.937675
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 -7.316515021827025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.975906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9109 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0891 %
||T1||/||T2|| : 6.8460
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 | | -0.754079 |
| 4 1 | 3 1 | 3 | | -0.613905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7633 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2367 %
||T1||/||T2|| : 6.6113
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 | | -0.624785 |
| 4 1 | 3 1 | 3 | | 0.761767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029911
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= 0.564260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348545
2 0.564260 15.354302
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 -7.337953589569578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.975906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9109 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0891 %
||T1||/||T2|| : 6.8460
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 | | -0.754079 |
| 4 1 | 3 1 | 3 | | -0.613905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348545
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 -7.595410413095228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7867 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2133 %
||T1||/||T2|| : 6.6470
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 | | 0.975906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8633986983
Total MP2 energy: -7.8941384630
Total CC2 energy: -7.8941951975
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1515406 | 4.12363 | 33259.326 | 96.48 |
| ^1A1 | 2 | 0.2407491 | 6.55112 | 52838.326 | 95.59 |
| ^1A1 | 3 | 0.2565603 | 6.98136 | 56308.487 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1324735 | 3.60479 | 29074.578 | 99.52 |
| ^3A1 | 2 | 0.2239577 | 6.09420 | 49153.024 | 99.24 |
| ^3A1 | 3 | 0.2522581 | 6.86429 | 55364.260 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1904224 | 5.18166 | 41792.884 | 95.67 |
| ^1B1 | 2 | 0.2700301 | 7.34789 | 59264.749 | 95.53 |
| ^1B1 | 3 | 0.3184525 | 8.66553 | 69892.248 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1665783 | 4.53283 | 36559.714 | 99.49 |
| ^3B1 | 2 | 0.2613772 | 7.11244 | 57365.668 | 98.92 |
| ^3B1 | 3 | 0.3096263 | 8.42536 | 67955.128 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1904224 | 5.18166 | 41792.884 | 95.67 |
| ^1B2 | 2 | 0.2700301 | 7.34789 | 59264.749 | 95.53 |
| ^1B2 | 3 | 0.3184525 | 8.66553 | 69892.248 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1665783 | 4.53283 | 36559.714 | 99.49 |
| ^3B2 | 2 | 0.2613772 | 7.11244 | 57365.668 | 98.92 |
| ^3B2 | 3 | 0.3096263 | 8.42536 | 67955.128 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3147106 | 8.56371 | 69070.998 | 95.55 |
| ^1A2 | 2 | 0.5733509 | 15.60167 | 125835.975 | 95.17 |
| ^1A2 | 3 | 0.5962975 | 16.22608 | 130872.165 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3155816 | 8.58741 | 69262.163 | 99.10 |
| ^3A2 | 2 | 0.5728028 | 15.58676 | 125715.674 | 99.21 |
| ^3A2 | 3 | 0.5954794 | 16.20382 | 130692.631 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7426545561
2 ^1A1 -7.6534460698
3 ^1A1 -7.6376348488
1 ^3A1 -7.7617216731
2 ^3A1 -7.6702375416
3 ^3A1 -7.6419370643
1 ^1B1 -7.7037728032
2 ^1B1 -7.6241651285
3 ^1B1 -7.5757426816
1 ^3B1 -7.7276168839
2 ^3B1 -7.6328179813
3 ^3B1 -7.5845688478
1 ^1B2 -7.7037728032
2 ^1B2 -7.6241651285
3 ^1B2 -7.5757426816
1 ^3B2 -7.7276168839
2 ^3B2 -7.6328179813
3 ^3B2 -7.5845688478
1 ^1A2 -7.5794845705
2 ^1A2 -7.3208443012
3 ^1A2 -7.2978977342
1 ^3A2 -7.5786135614
2 ^3A2 -7.3213924371
3 ^3A2 -7.2987157520
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.8941951975
Total CCSD energy: -7.9022138128
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1425185 | 3.87812 | 31279.186 | 91.43 |
| ^1A1 | 2 | 0.2330238 | 6.34090 | 51142.803 | 91.08 |
| ^1A1 | 3 | 0.2505580 | 6.81803 | 54991.118 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1295289 | 3.52466 | 28428.300 | 98.80 |
| ^3A1 | 2 | 0.2189039 | 5.95668 | 48043.860 | 98.25 |
| ^3A1 | 3 | 0.2468152 | 6.71618 | 54169.664 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1813659 | 4.93522 | 39805.204 | 90.79 |
| ^1B1 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 |
| ^1B1 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1614480 | 4.39322 | 35433.735 | 98.44 |
| ^3B1 | 2 | 0.2559353 | 6.96435 | 56171.315 | 97.88 |
| ^3B1 | 3 | 0.3017155 | 8.21010 | 66218.889 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1813659 | 4.93522 | 39805.204 | 90.79 |
| ^1B2 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 |
| ^1B2 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1614480 | 4.39322 | 35433.735 | 98.44 |
| ^3B2 | 2 | 0.2559353 | 6.96435 | 56171.315 | 97.88 |
| ^3B2 | 3 | 0.3017155 | 8.21010 | 66218.889 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3068876 | 8.35084 | 67354.033 | 91.12 |
| ^1A2 | 2 | 0.5490529 | 14.94049 | 120503.186 | 61.07 |
| ^1A2 | 3 | 0.5825574 | 15.85219 | 127856.558 | 82.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3068034 | 8.34855 | 67335.564 | 97.79 |
| ^3A2 | 2 | 0.5642602 | 15.35430 | 123840.805 | 97.91 |
| ^3A2 | 3 | 0.5856988 | 15.93767 | 128546.026 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7596953522
2 ^1A1 -7.6691900539
3 ^1A1 -7.6516558417
1 ^3A1 -7.7726849451
2 ^3A1 -7.6833098769
3 ^3A1 -7.6553986600
1 ^1B1 -7.7208479558
2 ^1B1 -7.6387342345
3 ^1B1 -7.5927776045
1 ^3B1 -7.7407658335
2 ^3B1 -7.6462784696
3 ^3B1 -7.6004983514
1 ^1B2 -7.7208479558
2 ^1B2 -7.6387342345
3 ^1B2 -7.5927776045
1 ^3B2 -7.7407658335
2 ^3B2 -7.6462784696
3 ^3B2 -7.6004983514
1 ^1A2 -7.5953262565
2 ^1A2 -7.3531608945
3 ^1A2 -7.3196564627
1 ^3A2 -7.5954104063
2 ^3A2 -7.3379535835
3 ^3A2 -7.3165150159
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9022138128
Total CC3 energy: -7.9022138228
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1425185 | 3.87812 | 31279.189 | 91.43 |
| ^1A1 | 2 | 0.2330238 | 6.34090 | 51142.802 | 91.08 |
| ^1A1 | 3 | 0.2505580 | 6.81803 | 54991.119 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1295289 | 3.52466 | 28428.299 | 98.80 |
| ^3A1 | 2 | 0.2189039 | 5.95668 | 48043.863 | 98.25 |
| ^3A1 | 3 | 0.2468152 | 6.71618 | 54169.665 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1813659 | 4.93522 | 39805.205 | 90.79 |
| ^1B1 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 |
| ^1B1 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1614480 | 4.39322 | 35433.736 | 98.44 |
| ^3B1 | 2 | 0.2559353 | 6.96436 | 56171.315 | 97.88 |
| ^3B1 | 3 | 0.3017155 | 8.21010 | 66218.890 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1813659 | 4.93522 | 39805.205 | 90.79 |
| ^1B2 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 |
| ^1B2 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1614480 | 4.39322 | 35433.736 | 98.44 |
| ^3B2 | 2 | 0.2559353 | 6.96436 | 56171.315 | 97.88 |
| ^3B2 | 3 | 0.3017155 | 8.21010 | 66218.890 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3068876 | 8.35084 | 67354.033 | 91.12 |
| ^1A2 | 2 | 0.5490529 | 14.94049 | 120503.187 | 61.07 |
| ^1A2 | 3 | 0.5825574 | 15.85219 | 127856.559 | 82.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3068034 | 8.34855 | 67335.565 | 97.79 |
| ^3A2 | 2 | 0.5642602 | 15.35430 | 123840.806 | 97.91 |
| ^3A2 | 3 | 0.5856988 | 15.93768 | 128546.027 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7596953499
2 ^1A1 -7.6691900675
3 ^1A1 -7.6516558441
1 ^3A1 -7.7726849626
2 ^3A1 -7.6833098739
3 ^3A1 -7.6553986678
1 ^1B1 -7.7208479633
2 ^1B1 -7.6387342423
3 ^1B1 -7.5927776132
1 ^3B1 -7.7407658401
2 ^3B1 -7.6462784769
3 ^3B1 -7.6004983571
1 ^1B2 -7.7208479633
2 ^1B2 -7.6387342423
3 ^1B2 -7.5927776132
1 ^3B2 -7.7407658401
2 ^3B2 -7.6462784769
3 ^3B2 -7.6004983571
1 ^1A2 -7.5953262646
2 ^1A2 -7.3531608995
3 ^1A2 -7.3196564698
1 ^3A2 -7.5954104131
2 ^3A2 -7.3379535896
3 ^3A2 -7.3165150218
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 800.182 211.057
Date and time (Linux) : Sat Jan 18 07:30:26 2020
Host name : nazare101
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 24 seconds
Total wall time used in DALTON: 3 minutes 32 seconds
Date and time (Linux) : Sat Jan 18 07:30:26 2020
Host name : nazare101
Reference in New Issue Copy Permalink