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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare109
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.37681195 Isotope 1
1 : 0.00000000 0.00000000 2.62318805 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3768119464
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.220946 0.000000 1.000000 0.000000
IC 2.220946 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 227551.20 MHz ( 7.590291 cm-1)
@ Nuclear repulsion energy : 1.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.49275221 3.79419743 12.65608032
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 2.48 seconds
Total CPU time used in HERMIT: 2.79 seconds
Total wall time used in HERMIT: 0.73 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.483663 -0.580636 -0.169554 -0.070147
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.86 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -7.93907161106 7.43D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.963263
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98370159929 1.55D-01 -4.46D-02 2 0 0 0
Virial theorem: -V/T = 1.993313
@ MULPOP Li 0.41; H -0.41;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98707799217 2.38D-02 -3.38D-03 2 0 0 0
Virial theorem: -V/T = 1.998714
@ MULPOP Li 0.30; H -0.30;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98719882537 3.34D-03 -1.21D-04 2 0 0 0
Virial theorem: -V/T = 1.999164
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 5 -7.98720257046 6.07D-04 -3.75D-06 2 0 0 0
Virial theorem: -V/T = 1.999111
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.98720273980 1.24D-04 -1.69D-07 2 0 0 0
Virial theorem: -V/T = 1.999098
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.98720274854 3.36D-05 -8.73D-09 2 0 0 0
Virial theorem: -V/T = 1.999095
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.98720274925 3.01D-06 -7.09D-10 2 0 0 0
Virial theorem: -V/T = 1.999094
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.98720274925 2.72D-07 -4.02D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.987202749250 2.72D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44452029 -0.30211573 -0.00455473 0.05234825 0.05745965
0.14247911 0.16724164 0.17648166 0.22237053 0.33342693
0.39354338 0.41407414 0.45606017 0.50663517 0.54922147
0.66495210 0.75581072 0.81354389 0.96574842 0.99225679
1.23803587 1.23939718
2 B1 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325
0.48736640 0.49190464 0.65521826 0.96568948 1.00582478
1.24253036 1.29080860 1.34423046 1.45512037 1.50206743
1.97421307 2.35051294 3.16645531 4.31234456 4.92809054
3 B2 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325
0.48736640 0.49190464 0.65521826 0.96568948 1.00582478
1.24253036 1.29080860 1.34423046 1.45512037 1.50206743
1.97421307 2.35051294 3.16645531 4.31234456 4.92809054
4 A2 0.16724164 0.45606017 0.50663517 0.99225679 1.23803587
1.23939718 1.35584499 1.97037131 2.59841996 6.34222201
8.54792854
E(LUMO) : -0.00455473 au (symmetry 1)
- E(HOMO) : -0.30211573 au (symmetry 1)
------------------------------------------
gap : 0.29756100 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.397 0.428
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.987202749250
@ Nuclear repulsion: 1.000000000000
@ Electronic energy: -8.987202749250
@ Final gradient norm: 0.000000271639
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0025 -0.0061 -0.0064 0.0573 0.0020 0.0413 -0.0000
2 Li :s 0.0097 0.1829 -0.0969 -0.0138 0.0679 0.0706 -0.0000
3 Li :s 0.0231 0.0577 -8.7884 35.8773 -6.0806 26.0925 -0.0000
4 Li :s -0.0066 0.3986 15.4430 -63.9758 10.1897 -45.0668 0.0000
5 Li :s 0.0004 0.0262 -2.2971 6.7082 -0.6725 3.2852 -0.0000
6 Li :pz -0.0216 0.0653 0.0329 0.0216 -0.0386 -0.0091 -0.0000
7 Li :pz 0.0324 0.1460 0.0522 0.0327 -0.1869 0.1787 -0.0000
8 Li :pz 0.0022 0.0652 0.0174 0.2209 -1.7197 -0.9211 0.0000
9 Li :pz -0.0006 0.0075 0.4936 0.1521 1.5997 0.5716 -0.0000
10 Li :dxx -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 -0.4016
11 Li :dyy -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 0.4016
12 Li :dzz -0.0026 0.0115 -0.0106 -0.1078 -0.1227 0.2830 -0.0000
13 Li :dxx -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 1.8010
14 Li :dyy -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 -1.8010
15 Li :dzz -0.0065 -0.0059 0.0061 0.5072 0.3277 -1.3088 0.0000
16 Li :dxx 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 -0.9019
17 Li :dyy 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 0.9019
18 Li :dzz 0.0002 -0.0220 -1.7648 6.8958 -1.4052 6.0493 -0.0000
19 Li :fxxz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 -0.0138
20 Li :fyyz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 0.0138
21 Li :fzzz -0.0035 0.0043 -0.0040 0.0019 -0.0347 -0.0168 -0.0000
22 Li :fxxz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 0.0430
23 Li :fyyz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 -0.0430
24 Li :fzzz -0.0032 -0.0019 0.0042 -0.0006 0.0381 0.0515 -0.0000
25 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 -0.1372
26 Li :g500 0.0006 0.0002 0.0136 -0.0121 0.0319 -0.1209 0.0000
27 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 -0.1370
28 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 0.1372
29 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 0.1370
30 Li :g500 0.0001 0.0020 -0.0065 -0.0242 -0.0398 0.1084 -0.0000
31 H :s 0.0072 0.7711 0.1217 -0.0076 -0.1408 0.1741 0.0000
32 H :s -0.0008 -0.0311 -0.0026 -0.0014 0.0071 -0.0544 -0.0000
33 H :s 0.0086 -0.1351 0.0156 0.0093 0.2051 0.2140 0.0000
34 H :s 0.0006 0.0329 0.1219 0.0323 0.6867 -0.5493 0.0000
35 H :pz 0.0012 0.0009 0.0032 -0.0015 0.0031 -0.0165 -0.0000
36 H :pz -0.0051 -0.0108 -0.0117 0.0075 -0.0073 0.0614 0.0000
37 H :pz -0.0043 0.0044 -0.0181 -0.0016 -0.1418 -0.0512 -0.0000
41 H :dxx -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 -0.0005
42 H :dyy -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 0.0005
Orbital 8 9 10 11 12
1 Li :s 0.0820 -0.0400 0.0410 0.0038 0.0178
2 Li :s 0.3322 -0.0372 0.0437 0.1800 0.2697
3 Li :s 61.7539 -1.6989 28.5101 -50.6914 -46.4948
4 Li :s -105.6684 7.8039 -43.5611 90.6888 79.8686
5 Li :s 6.9440 -0.7689 2.0758 -4.4942 -3.7948
6 Li :pz -0.0251 -0.0524 0.0906 -0.0121 0.0089
7 Li :pz -0.1934 0.5316 2.0295 0.5773 -0.1969
8 Li :pz 0.7023 4.6816 1.4488 1.2339 -1.1214
9 Li :pz -0.2731 -1.1955 0.1058 -0.1119 0.2500
10 Li :dxx -0.0059 -0.1468 -0.0698 0.1191 -0.4911
11 Li :dyy -0.0059 -0.1468 -0.0698 0.1191 -0.4911
12 Li :dzz -0.1723 0.4285 0.1957 -0.7442 0.4841
13 Li :dxx 0.0858 0.6411 0.3785 -0.6730 2.2165
14 Li :dyy 0.0858 0.6411 0.3785 -0.6730 2.2165
15 Li :dzz 1.0024 -1.3650 -1.0985 3.2750 -2.5225
16 Li :dxx 12.3873 -1.0948 5.2655 -10.9961 -10.4025
17 Li :dyy 12.3873 -1.0948 5.2655 -10.9961 -10.4025
18 Li :dzz 11.9630 0.9647 7.2932 -11.1249 -9.6061
19 Li :fxxz 0.0085 0.0161 -0.0376 -0.0129 -0.0174
20 Li :fyyz 0.0085 0.0161 -0.0376 -0.0129 -0.0174
21 Li :fzzz 0.0269 0.0709 -0.0845 -0.0495 -0.0251
22 Li :fxxz -0.0736 -0.1925 0.1785 0.0583 0.0816
23 Li :fyyz -0.0736 -0.1925 0.1785 0.0583 0.0816
24 Li :fzzz -0.0419 -0.0392 0.2589 0.0562 0.0835
25 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769
26 Li :g500 0.0338 -0.1038 -0.0353 0.0740 -0.3537
27 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029
28 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769
29 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029
30 Li :g500 -0.0434 0.1368 0.0849 -0.2704 0.1728
31 H :s -0.0359 -0.3969 -0.2960 0.1330 -0.1657
32 H :s 0.0124 -0.0559 -0.1382 -0.0201 0.0002
33 H :s -0.1830 0.0676 1.2766 0.7270 -0.1677
34 H :s -0.1711 -5.5614 -7.4141 -3.7849 1.5672
35 H :pz -0.0045 0.0744 0.1700 0.1692 -0.0729
36 H :pz 0.0119 -0.2791 -0.6494 -0.6367 0.2608
37 H :pz 0.0779 0.5490 0.2377 0.1913 -0.2172
41 H :dxx 0.0017 -0.0356 -0.0649 -0.0252 0.0106
42 H :dyy 0.0017 -0.0356 -0.0649 -0.0252 0.0106
43 H :dzz -0.0052 -0.0531 -0.0458 -0.0367 0.0295
44 H :fxxz -0.0012 0.0277 0.0643 0.0635 -0.0270
45 H :fyyz -0.0012 0.0277 0.0643 0.0635 -0.0270
46 H :fzzz -0.0017 0.0269 0.0647 0.0658 -0.0276
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228
2 Li :px 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214
3 Li :px -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144
4 Li :px 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100
5 Li :dxz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802
6 Li :dxz 0.3960 0.4187 3.5922 0.5201 -7.3130 0.0000 4.6451
7 Li :dxz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 -0.0000 -0.8735
8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610
9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610
10 Li :fxzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182
11 Li :fxxx 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972
12 Li :fxyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972
13 Li :fxzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574
14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409
15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409
16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348
17 H :px -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413
18 H :px 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577
19 H :px 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585
21 H :dxz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283
22 H :fxxx -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545
23 H :fxyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545
24 H :fxzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508
Orbital 8 9 10
1 Li :px 0.3403 -0.0029 0.0514
2 Li :px -0.1872 -0.5740 0.4993
3 Li :px 2.3613 0.1786 0.0094
4 Li :px -0.6394 -0.0360 -0.0031
5 Li :dxz -0.1359 1.8109 2.5678
6 Li :dxz 0.2985 -7.6402 -9.1067
7 Li :dxz -0.0212 0.7777 1.2354
8 Li :fxxx 0.1724 -0.0002 0.0104
9 Li :fxyy 0.1724 -0.0002 0.0104
10 Li :fxzz 0.1867 -0.0344 -0.0925
11 Li :fxxx -0.4776 0.0772 -0.0909
12 Li :fxyy -0.4776 0.0772 -0.0909
13 Li :fxzz -0.5163 -0.5750 0.3108
14 Li :g500 -0.0357 0.5966 0.9055
15 Li :g500 -0.0357 0.5966 0.9055
16 Li :g500 -0.0368 0.6183 0.9054
17 H :px 0.0308 0.9554 -0.4684
18 H :px -0.1161 -3.5181 1.7359
19 H :px 0.0738 2.5935 -1.3423
21 H :dxz 0.0112 -0.0035 0.0242
22 H :fxxx 0.0117 0.3531 -0.1751
23 H :fxyy 0.0117 0.3531 -0.1751
24 H :fxzz 0.0104 0.3565 -0.1722
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228
2 Li :py 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214
3 Li :py -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144
4 Li :py 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100
5 Li :dyz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802
6 Li :dyz 0.3960 0.4187 3.5922 0.5201 -7.3130 -0.0000 4.6451
7 Li :dyz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 0.0000 -0.8735
8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610
9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610
10 Li :fyzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182
11 Li :fxxy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972
12 Li :fyyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972
13 Li :fyzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574
14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409
15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409
16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348
17 H :py -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413
18 H :py 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577
19 H :py 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585
21 H :dyz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283
22 H :fxxy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545
23 H :fyyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545
24 H :fyzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508
Orbital 8 9 10
1 Li :py 0.3403 -0.0029 0.0514
2 Li :py -0.1872 -0.5740 0.4993
3 Li :py 2.3613 0.1786 0.0094
4 Li :py -0.6394 -0.0360 -0.0031
5 Li :dyz -0.1359 1.8109 2.5678
6 Li :dyz 0.2985 -7.6402 -9.1067
7 Li :dyz -0.0212 0.7777 1.2354
8 Li :fxxy 0.1724 -0.0002 0.0104
9 Li :fyyy 0.1724 -0.0002 0.0104
10 Li :fyzz 0.1867 -0.0344 -0.0925
11 Li :fxxy -0.4776 0.0772 -0.0909
12 Li :fyyy -0.4776 0.0772 -0.0909
13 Li :fyzz -0.5163 -0.5750 0.3108
14 Li :g500 -0.0357 0.5966 0.9055
15 Li :g500 -0.0357 0.5966 0.9055
16 Li :g500 -0.0368 0.6183 0.9054
17 H :py 0.0308 0.9554 -0.4684
18 H :py -0.1161 -3.5181 1.7359
19 H :py 0.0738 2.5935 -1.3423
21 H :dyz 0.0112 -0.0035 0.0242
22 H :fxxy 0.0117 0.3531 -0.1751
23 H :fyyy 0.0117 0.3531 -0.1751
24 H :fyzz 0.0104 0.3565 -0.1722
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8031 -1.6843 -0.8026 3.0940 -0.0902 0.0000 0.2379
2 Li :dxy 3.6021 7.7979 3.7837 -11.5118 0.3535 -0.0000 -0.8624
3 Li :dxy -1.8037 -1.6636 -0.7384 1.4451 -0.0406 0.0000 0.0910
4 Li :fxyz -0.0277 0.1556 -0.3665 -0.1457 -0.4099 0.0000 1.5324
5 Li :fxyz 0.0861 -0.5852 1.1426 0.0830 0.3156 -0.0000 -0.9799
6 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 0.2887 0.0566
7 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 -0.2887 0.0566
8 Li :g500 -0.2740 -0.5782 -0.3085 1.0800 0.6127 -0.0000 0.2498
10 H :dxy -0.0011 0.0047 -0.0031 -0.0027 -0.0516 -0.0000 0.0164
11 H :fxyz -0.0004 0.0011 -0.0042 0.0004 0.0164 -0.0000 0.0122
Orbital 8 9 10
1 Li :dxy -0.8253 -0.0841 0.1121
2 Li :dxy 9.9342 0.2621 -0.2524
3 Li :dxy -0.9598 -0.0134 0.0269
4 Li :fxyz 0.0025 -0.3613 0.2046
5 Li :fxyz -0.0075 -0.0056 -0.1120
6 Li :g500 -1.0968 0.0042 0.0126
7 Li :g500 -1.0968 0.0042 0.0126
8 Li :g500 -1.1015 -0.3472 0.0968
9 H :dxy -0.0014 -0.1543 -0.0542
10 H :dxy 0.0119 1.2650 -0.0766
11 H :fxyz -0.0031 0.0095 1.0132
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4445
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0163479796587822
Iter. 1: Coupled cluster CC2 energy : -8.0163441405845930
Iter. 2: Coupled cluster CC2 energy : -8.0164378651140815
Iter. 3: Coupled cluster CC2 energy : -8.0164432177722649
Iter. 4: Coupled cluster CC2 energy : -8.0164413634490241
Iter. 5: Coupled cluster CC2 energy : -8.0164418358808334
Iter. 6: Coupled cluster CC2 energy : -8.0164419619675034
Iter. 7: Coupled cluster CC2 energy : -8.0164419415850467
Iter. 8: Coupled cluster CC2 energy : -8.0164419430730032
CC2 energy converged to within 0.10D-07 is -8.016441943073
Final 2-norm of the CC vector function: 2.60042251D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total MP2 energy: -8.0163479797
Total CC2 energy: -8.0164419431
+--------------------------------------------+
! 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 0.1441376698 3.9221855116
2 0.2285994370 6.2205071114
3 0.2449758552 6.6661321169
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.872304273290442
@@ 1 2 -7.787842506035889
@@ 1 3 -7.771466087913078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7226 %
Double Excitation Contribution : 4.2774 %
||T1||/||T2|| : 4.7306
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 | | 0.862641 |
| 1 1 | 2 1 | 2 | | 0.317315 |
| 1 1 | 3 1 | 3 | | -0.284549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.081653 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104001 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060326 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.063835 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.048099 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.043002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6472 %
Double Excitation Contribution : 4.3528 %
||T1||/||T2|| : 4.6876
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 | | -0.211150 |
| 1 1 | 2 1 | 2 | | 0.836096 |
| 1 1 | 3 1 | 3 | | 0.388621 |
| 1 1 | 6 1 | 6 | | -0.209057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076072 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.048347 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.089807 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057298 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.076355 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1751 %
Double Excitation Contribution : 3.8249 %
||T1||/||T2|| : 5.0144
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 | | 0.407210 |
| 1 1 | 2 1 | 2 | | -0.257744 |
| 1 1 | 3 1 | 3 | | 0.824928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048725 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.081321 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062194 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074664 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039115
--------------------------
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 0.1253107802 3.4098797845
2 0.2130148865 5.7964299199
3 0.2375949121 6.4652864385
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891131162916459
@@ 1 2 -7.803427056539950
@@ 1 3 -7.778847031007831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5158 %
||T1||/||T2|| : 13.8881
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 | | 0.817751 |
| 1 1 | 2 1 | 2 | | 0.245824 |
| 1 1 | 3 1 | 3 | | -0.405332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.021530 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025743 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026324 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022974 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.020005 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.014837 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.019701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2741 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7259 %
||T1||/||T2|| : 11.6948
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 | | 0.681306 |
| 1 1 | 3 1 | 3 | | 0.567821 |
| 1 1 | 4 1 | 4 | | -0.217779 |
| 1 1 | 7 1 | 7 | | 0.275519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026823 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029486 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027343 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024190 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.027196 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.023256 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.017634 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.018332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1127 %
||T1||/||T2|| : 9.4274
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 | | -0.541719 |
| 1 1 | 2 1 | 2 | | 0.552242 |
| 1 1 | 3 1 | 3 | | -0.484917 |
| 1 1 | 4 1 | 4 | | 0.207113 |
| 1 1 | 6 1 | 6 | | -0.282175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023507 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056275 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031153 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.030131 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021470 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027554 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.022810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021096
*******************************************************************************
--------------------------
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 0.1795709213 4.8863733336
2 0.2568257752 6.9885848430
3 0.3033028264 8.2532897414
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.836871021729114
@@ 2 2 -7.759616167908463
@@ 2 3 -7.713139116664658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2495 %
Double Excitation Contribution : 4.7505 %
||T1||/||T2|| : 4.4778
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 | | 0.783638 |
| 2 1 | 2 1 | 2 | | 0.529949 |
| 2 1 | 3 1 | 3 | | -0.197517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.078424 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078769 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065669 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063076 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050803 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.054492 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.049615 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4421 %
Double Excitation Contribution : 4.5579 %
||T1||/||T2|| : 4.5760
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 | | -0.569319 |
| 2 1 | 2 1 | 2 | | 0.751666 |
| 2 1 | 4 1 | 4 | | -0.237616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057738 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.063349 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.044558 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056905 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042915 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068681 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072543 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.057888 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058625 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.047615 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8971 %
Double Excitation Contribution : 4.1029 %
||T1||/||T2|| : 4.8346
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 | | 0.948723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.067087 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.080593 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065365 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087158 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062688 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.047715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040511
*******************************************************************************
--------------------------
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 0.1634348725 4.4472891076
2 0.2510145996 6.8304547122
3 0.2892692749 7.8714173788
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853007070619381
@@ 2 2 -7.765427343466575
@@ 2 3 -7.727172668196294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5972 %
||T1||/||T2|| : 12.9012
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 | | 0.706831 |
| 2 1 | 2 1 | 2 | | 0.576977 |
| 2 1 | 3 1 | 3 | | -0.329563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025031 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027904 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021479 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025318 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.020215 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015862 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0478 %
||T1||/||T2|| : 9.7181
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 | | 0.690448 |
| 2 1 | 2 1 | 2 | | -0.620841 |
| 2 1 | 3 1 | 3 | | 0.238017 |
| 2 1 | 4 1 | 4 | | 0.233673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034880 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039062 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029024 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.034383 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027381 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026155 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.026817 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020943 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8317 %
||T1||/||T2|| : 10.9196
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 | | 0.412083 |
| 2 1 | 3 1 | 3 | | 0.875547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.018775 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022165 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018838 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021309 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034291 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.034250 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025887 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.026663 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
*******************************************************************************
--------------------------
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 0.1795709213 4.8863733336
2 0.2568257752 6.9885848430
3 0.3033028264 8.2532897414
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.836871021729112
@@ 3 2 -7.759616167908463
@@ 3 3 -7.713139116664657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2495 %
Double Excitation Contribution : 4.7505 %
||T1||/||T2|| : 4.4778
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 | | 0.783638 |
| 3 1 | 2 1 | 2 | | 0.529949 |
| 3 1 | 3 1 | 3 | | -0.197517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.078424 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.078769 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065669 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063076 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050803 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.054492 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.049615 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4421 %
Double Excitation Contribution : 4.5579 %
||T1||/||T2|| : 4.5760
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 | | -0.569319 |
| 3 1 | 2 1 | 2 | | 0.751666 |
| 3 1 | 4 1 | 4 | | -0.237616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057738 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.063349 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.044558 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056905 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042915 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068681 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.072543 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.057888 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058625 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.047615 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8971 %
Double Excitation Contribution : 4.1029 %
||T1||/||T2|| : 4.8346
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 | | 0.948723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.067087 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.080593 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065365 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087158 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062688 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.047715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040511
*******************************************************************************
--------------------------
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 0.1634348725 4.4472891076
2 0.2510145996 6.8304547122
3 0.2892692749 7.8714173788
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853007070619383
@@ 3 2 -7.765427343466575
@@ 3 3 -7.727172668196296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5972 %
||T1||/||T2|| : 12.9012
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 | | 0.706831 |
| 3 1 | 2 1 | 2 | | 0.576977 |
| 3 1 | 3 1 | 3 | | -0.329563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025031 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027904 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021479 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025318 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.020215 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015862 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0478 %
||T1||/||T2|| : 9.7181
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 | | 0.690448 |
| 3 1 | 2 1 | 2 | | -0.620841 |
| 3 1 | 3 1 | 3 | | 0.238017 |
| 3 1 | 4 1 | 4 | | 0.233673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034880 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039062 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029024 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.034383 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027381 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026155 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.026817 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020943 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8317 %
||T1||/||T2|| : 10.9196
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 | | 0.412083 |
| 3 1 | 3 1 | 3 | | 0.875547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.018775 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022165 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018838 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021309 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034291 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.034250 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.025887 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.026663 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
*******************************************************************************
--------------------------
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 0.3010398847 8.1917119638
2 0.5631540807 15.3242020587
3 0.5839188204 15.8892393687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.715402058419752
@@ 4 2 -7.453287862395719
@@ 4 3 -7.432523122697425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4553 %
Double Excitation Contribution : 4.5447 %
||T1||/||T2|| : 4.5830
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 | | 0.967723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.088124 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091490 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.078911 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.076276 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.062601 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.043996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7988 %
Double Excitation Contribution : 5.2012 %
||T1||/||T2|| : 4.2692
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 | | 0.799999 |
| 4 1 | 3 1 | 3 | | 0.534886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.048629 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.069796 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070964 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.060275 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056537 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | 630 | -0.045737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3313 %
Double Excitation Contribution : 4.6687 %
||T1||/||T2|| : 4.5187
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 | | 0.548523 |
| 4 1 | 3 1 | 3 | | -0.803784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.049622 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.054666 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.053423 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.053050 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.057881 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.052242 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.057929 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.044813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043215
*******************************************************************************
--------------------------
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 0.3020244003 8.2185019982
2 0.5638802884 15.3439631770
3 0.5825572614 15.8521894642
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.714417542742870
@@ 4 2 -7.452561654639808
@@ 4 3 -7.433884681675893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0996 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9004 %
||T1||/||T2|| : 10.4912
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 | | 0.985106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.039354 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042400 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033468 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.037663 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029998 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022952 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.019025 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1734 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8266 %
||T1||/||T2|| : 10.9533
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 | | 0.738351 |
| 4 1 | 3 1 | 3 | | 0.650361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.029114 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.030072 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025497 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024971 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019881 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.018801 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.020512 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.018887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018184
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 : 99.1589 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8411 %
||T1||/||T2|| : 10.8578
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 | | -0.657440 |
| 4 1 | 3 1 | 3 | | 0.743741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.028347 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029265 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024037 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024379 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019290 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.024883 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026093 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020650 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022146 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0164419430730032
Iter. 1: Coupled cluster CCSD energy : -8.0212214844941716
Iter. 2: Coupled cluster CCSD energy : -8.0238911674851963
Iter. 3: Coupled cluster CCSD energy : -8.0239760260845738
Iter. 4: Coupled cluster CCSD energy : -8.0240098791101921
Iter. 5: Coupled cluster CCSD energy : -8.0240229416055282
Iter. 6: Coupled cluster CCSD energy : -8.0240228094136938
Iter. 7: Coupled cluster CCSD energy : -8.0240219301330047
Iter. 8: Coupled cluster CCSD energy : -8.0240234057411559
Iter. 9: Coupled cluster CCSD energy : -8.0240234113906457
CCSD energy converged to within 0.10D-07 is -8.024023411391
Final 2-norm of the CC vector function: 7.37964821D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0164419431
Total CCSD energy: -8.0240234114
+--------------------------------------------+
! 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 0.1349678240 3.6726613135
2 0.2215375247 6.0283427013
3 0.2387998820 6.4980753376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889055587438487
@@ 1 2 -7.802485886699565
@@ 1 3 -7.785223529419921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4426 %
Double Excitation Contribution : 9.5574 %
||T1||/||T2|| : 3.0762
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 | | 0.832459 |
| 1 1 | 2 1 | 2 | | 0.309746 |
| 1 1 | 3 1 | 3 | | -0.287938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094988 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.093917 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102459 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074135 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079451 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
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 | | 0.803655 |
| 1 1 | 3 1 | 3 | | 0.412123 |
| 1 1 | 6 1 | 6 | | -0.204923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089113 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.066417 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102707 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079528 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.103941 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.084000 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065457 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.070078 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1754 %
Double Excitation Contribution : 7.8246 %
||T1||/||T2|| : 3.4322
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 | | 0.428656 |
| 1 1 | 2 1 | 2 | | -0.280405 |
| 1 1 | 3 1 | 3 | | 0.779066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.097420 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085682 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109554 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075976 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.069720 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055945
--------------------------
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 0.1216379448 3.3099368493
2 0.2086308784 5.6771349901
3 0.2326377347 6.3303947800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902385466634372
@@ 1 2 -7.815392532995203
@@ 1 3 -7.791385676715401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3158 %
||T1||/||T2|| : 8.6601
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 | | 0.823162 |
| 1 1 | 2 1 | 2 | | 0.262938 |
| 1 1 | 3 1 | 3 | | -0.389566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036090 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041852 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036090 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032396 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026930 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7046 %
||T1||/||T2|| : 7.5937
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 | | 0.693597 |
| 1 1 | 3 1 | 3 | | 0.565547 |
| 1 1 | 4 1 | 4 | | -0.213560 |
| 1 1 | 7 1 | 7 | | 0.265226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035289 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042785 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035179 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.043819 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.036174 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.026884 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.029479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8603 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1397 %
||T1||/||T2|| : 6.7629
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 | | -0.533655 |
| 1 1 | 2 1 | 2 | | 0.518183 |
| 1 1 | 3 1 | 3 | | -0.523356 |
| 1 1 | 4 1 | 4 | | 0.202031 |
| 1 1 | 6 1 | 6 | | -0.277026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064321 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038717 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041998 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030181 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.031160 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029255
*******************************************************************************
--------------------------
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 0.1707229660 4.6456082211
2 0.2501826437 6.8078160417
3 0.2949038325 8.0247414906
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853300445396902
@@ 2 2 -7.773840767642717
@@ 2 3 -7.729119578909725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 2 1 | 2 1 | 2 | | 0.527392 |
| 2 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 2 1 | 2 1 | 2 | | 0.716221 |
| 2 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
*******************************************************************************
--------------------------
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 0.1572115396 4.2779436056
2 0.2454312583 6.6785242662
3 0.2824218526 7.6850895405
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.866811871815001
@@ 2 2 -7.778592153108851
@@ 2 3 -7.741601558786935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 2 1 | 2 1 | 2 | | 0.577220 |
| 2 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 2 1 | 2 1 | 2 | | -0.627990 |
| 2 1 | 3 1 | 3 | | 0.216519 |
| 2 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376924 |
| 2 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
*******************************************************************************
--------------------------
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 0.1707229660 4.6456082211
2 0.2501826437 6.8078160417
3 0.2949038325 8.0247414906
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853300445396902
@@ 3 2 -7.773840767642718
@@ 3 3 -7.729119578909715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 3 1 | 2 1 | 2 | | 0.527392 |
| 3 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 3 1 | 2 1 | 2 | | 0.716221 |
| 3 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
*******************************************************************************
--------------------------
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 0.1572115396 4.2779436056
2 0.2454312583 6.6785242662
3 0.2824218526 7.6850895405
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.866811871815002
@@ 3 2 -7.778592153108852
@@ 3 3 -7.741601558786929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 3 1 | 2 1 | 2 | | 0.577220 |
| 3 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 3 1 | 2 1 | 2 | | -0.627990 |
| 3 1 | 3 1 | 3 | | 0.216519 |
| 3 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376924 |
| 3 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
*******************************************************************************
--------------------------
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 0.2937036023 7.9920815672
2 0.5418179455 14.7436162868
3 0.5672697995 15.4361964654
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730319809048689
@@ 4 2 -7.482205465892094
@@ 4 3 -7.456753611871859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.944313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.106999 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119099 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099929 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.117074 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.092505 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080599 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.069292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0541 %
Double Excitation Contribution : 42.9459 %
||T1||/||T2|| : 1.1526
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 | | 0.420613 |
| 4 1 | 3 1 | 3 | | 0.611552 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158236 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.179924 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.159530 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.179923 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.192439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.183926 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.159530 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.183926 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.145046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.151068
Printed all double excitations greater than 0.131066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0513 %
Double Excitation Contribution : 23.9487 %
||T1||/||T2|| : 1.7820
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 | | 0.840130 |
| 4 1 | 3 1 | 3 | | -0.223904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129453 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124671 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.123306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.124670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107859 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.123305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107859 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106493 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.105865 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112841 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.099163 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.174415
Printed all double excitations greater than 0.097875
*******************************************************************************
--------------------------
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 0.2935548882 7.9880348499
2 0.5548595752 15.0984970822
3 0.5737355747 15.6121391592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730468523177878
@@ 4 2 -7.469163836231166
@@ 4 3 -7.450287836648240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2535 %
||T1||/||T2|| : 6.5861
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 | | 0.978056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.054647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.060971 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050552 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060132 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047496 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041859 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.035551 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7419 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2581 %
||T1||/||T2|| : 6.5791
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 | | 0.756488 |
| 4 1 | 3 1 | 3 | | 0.617029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.042663 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.046377 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.040080 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043650 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033457 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034143 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035785 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.033394 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035701 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030572 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2416 %
||T1||/||T2|| : 6.6038
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 | | -0.621914 |
| 4 1 | 3 1 | 3 | | 0.764389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035601 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.039258 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033580 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037719 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.040366 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.044749 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036324 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043301 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034174 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0240234113906457
Iter. 1: Coupled cluster CC3 energy : -8.0240234001956985
Iter. 2: Coupled cluster CC3 energy : -8.0240234057431294
CC3 energy converged to within 0.10D-07 is -8.024023405743
Final 2-norm of the CC vector function: 1.26607432D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0240234114
Total CC3 energy: -8.0240234057
+--------------------------------------------+
! 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= 0.238800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1349679571 3.6726649370
2 0.2215375160 6.0283424645
3 0.2387998959 6.4980757158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889055448630963
@@ 1 2 -7.802485889754180
@@ 1 3 -7.785223509872621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4426 %
Double Excitation Contribution : 9.5574 %
||T1||/||T2|| : 3.0762
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 | | 0.832458 |
| 1 1 | 2 1 | 2 | | 0.309746 |
| 1 1 | 3 1 | 3 | | -0.287939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094988 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.093917 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102459 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074135 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079451 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
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 | | 0.803655 |
| 1 1 | 3 1 | 3 | | 0.412125 |
| 1 1 | 6 1 | 6 | | -0.204923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089113 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.066418 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102707 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079528 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.103941 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.083999 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065457 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.070078 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1754 %
Double Excitation Contribution : 7.8246 %
||T1||/||T2|| : 3.4322
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 | | 0.428656 |
| 1 1 | 2 1 | 2 | | -0.280408 |
| 1 1 | 3 1 | 3 | | 0.779064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.097420 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085681 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109554 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075976 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.069720 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055945
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= 0.238800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134968 3.672665
2 0.221538 6.028342
3 0.238800 6.498076
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 -7.785223509872634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4426 %
Double Excitation Contribution : 9.5574 %
||T1||/||T2|| : 3.0762
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 | | 0.832458 |
| 1 1 | 2 1 | 2 | | 0.309746 |
| 1 1 | 3 1 | 3 | | -0.287939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094988 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.093917 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102459 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074135 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079451 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
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 | | 0.803655 |
| 1 1 | 3 1 | 3 | | 0.412125 |
| 1 1 | 6 1 | 6 | | -0.204923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089113 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.066418 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102707 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079528 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.103941 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.083999 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065457 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.070078 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1754 %
Double Excitation Contribution : 7.8246 %
||T1||/||T2|| : 3.4322
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 | | 0.428656 |
| 1 1 | 2 1 | 2 | | -0.280408 |
| 1 1 | 3 1 | 3 | | 0.779064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.097420 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085681 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109554 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075976 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.069720 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055945
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= 0.221538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134968 3.672665
2 0.221538 6.028342
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 -7.802485889754538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4426 %
Double Excitation Contribution : 9.5574 %
||T1||/||T2|| : 3.0762
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 | | 0.832458 |
| 1 1 | 2 1 | 2 | | 0.309746 |
| 1 1 | 3 1 | 3 | | -0.287939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094988 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.093917 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102459 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074135 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079451 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2145 %
Double Excitation Contribution : 8.7855 %
||T1||/||T2|| : 3.2222
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 | | 0.803655 |
| 1 1 | 3 1 | 3 | | 0.412125 |
| 1 1 | 6 1 | 6 | | -0.204923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089113 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.066418 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102707 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079528 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.103941 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.083999 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065457 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.070078 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059281
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134968 3.672665
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 -7.889055448630971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4426 %
Double Excitation Contribution : 9.5574 %
||T1||/||T2|| : 3.0762
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 | | 0.832458 |
| 1 1 | 2 1 | 2 | | 0.309746 |
| 1 1 | 3 1 | 3 | | -0.287939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.094988 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.093917 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102459 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074135 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079451 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
--------------------------
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= 0.232638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1216379041 3.3099357443
2 0.2086310747 5.6771403323
3 0.2326377813 6.3303960486
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902385501593181
@@ 1 2 -7.815392331023374
@@ 1 3 -7.791385624448308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3158 %
||T1||/||T2|| : 8.6601
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 | | 0.823162 |
| 1 1 | 2 1 | 2 | | 0.262940 |
| 1 1 | 3 1 | 3 | | -0.389566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036090 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041852 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036090 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032396 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026930 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7046 %
||T1||/||T2|| : 7.5937
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 | | 0.693597 |
| 1 1 | 3 1 | 3 | | 0.565546 |
| 1 1 | 4 1 | 4 | | -0.213560 |
| 1 1 | 7 1 | 7 | | 0.265226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035289 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042785 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035179 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.043819 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.036174 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.026884 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.029479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8603 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1397 %
||T1||/||T2|| : 6.7629
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 | | -0.533656 |
| 1 1 | 2 1 | 2 | | 0.518181 |
| 1 1 | 3 1 | 3 | | -0.523357 |
| 1 1 | 4 1 | 4 | | 0.202032 |
| 1 1 | 6 1 | 6 | | -0.277026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064321 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038717 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041998 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030181 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.031160 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029255
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= 0.232638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121638 3.309936
2 0.208631 5.677140
3 0.232638 6.330396
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 -7.791385624448284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3158 %
||T1||/||T2|| : 8.6601
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 | | 0.823162 |
| 1 1 | 2 1 | 2 | | 0.262940 |
| 1 1 | 3 1 | 3 | | -0.389566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036090 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041852 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036090 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032396 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026930 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7046 %
||T1||/||T2|| : 7.5937
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 | | 0.693597 |
| 1 1 | 3 1 | 3 | | 0.565546 |
| 1 1 | 4 1 | 4 | | -0.213560 |
| 1 1 | 7 1 | 7 | | 0.265226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035289 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042785 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035179 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.043819 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.036174 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.026884 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.029479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8603 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1397 %
||T1||/||T2|| : 6.7629
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 | | -0.533656 |
| 1 1 | 2 1 | 2 | | 0.518181 |
| 1 1 | 3 1 | 3 | | -0.523357 |
| 1 1 | 4 1 | 4 | | 0.202032 |
| 1 1 | 6 1 | 6 | | -0.277026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064321 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038717 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041998 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.030181 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.031160 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029255
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= 0.208631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121638 3.309936
2 0.208631 5.677140
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 -7.815392331023429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3158 %
||T1||/||T2|| : 8.6601
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 | | 0.823162 |
| 1 1 | 2 1 | 2 | | 0.262940 |
| 1 1 | 3 1 | 3 | | -0.389566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036090 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041852 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036090 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032396 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026930 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7046 %
||T1||/||T2|| : 7.5937
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 | | 0.693597 |
| 1 1 | 3 1 | 3 | | 0.565546 |
| 1 1 | 4 1 | 4 | | -0.213560 |
| 1 1 | 7 1 | 7 | | 0.265226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035289 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042785 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035179 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.043819 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.036174 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.026884 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.029479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121638 3.309936
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 -7.902385501593181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6842 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3158 %
||T1||/||T2|| : 8.6601
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 | | 0.823162 |
| 1 1 | 2 1 | 2 | | 0.262940 |
| 1 1 | 3 1 | 3 | | -0.389566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029334 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036090 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041852 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036090 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032396 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026930 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022942
*******************************************************************************
--------------------------
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= 0.294904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707230173 4.6456096184
2 0.2501826962 6.8078174703
3 0.2949038788 8.0247427498
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853300388400716
@@ 2 2 -7.773840709494846
@@ 2 3 -7.729119526988474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 2 1 | 2 1 | 2 | | 0.527392 |
| 2 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 2 1 | 2 1 | 2 | | 0.716221 |
| 2 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
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= 0.294904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
2 0.250183 6.807817
3 0.294904 8.024743
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 -7.729119526988473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 2 1 | 2 1 | 2 | | 0.527392 |
| 2 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 2 1 | 2 1 | 2 | | 0.716221 |
| 2 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
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= 0.250183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
2 0.250183 6.807817
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 -7.773840709494847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 2 1 | 2 1 | 2 | | 0.527392 |
| 2 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 2 1 | 2 1 | 2 | | 0.716221 |
| 2 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
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 -7.853300388400716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 2 1 | 2 1 | 2 | | 0.527392 |
| 2 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
*******************************************************************************
--------------------------
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= 0.282422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572115910 4.2779450055
2 0.2454312979 6.6785253448
3 0.2824219128 7.6850911799
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.866811814721627
@@ 2 2 -7.778592107826777
@@ 2 3 -7.741601492893358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 2 1 | 2 1 | 2 | | 0.577220 |
| 2 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 2 1 | 2 1 | 2 | | -0.627991 |
| 2 1 | 3 1 | 3 | | 0.216519 |
| 2 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376925 |
| 2 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
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= 0.282422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
2 0.245431 6.678525
3 0.282422 7.685091
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 -7.741601492893358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 2 1 | 2 1 | 2 | | 0.577220 |
| 2 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 2 1 | 2 1 | 2 | | -0.627991 |
| 2 1 | 3 1 | 3 | | 0.216519 |
| 2 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376925 |
| 2 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
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= 0.245431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
2 0.245431 6.678525
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 -7.778592107826777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 2 1 | 2 1 | 2 | | 0.577220 |
| 2 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 2 1 | 2 1 | 2 | | -0.627991 |
| 2 1 | 3 1 | 3 | | 0.216519 |
| 2 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
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 -7.866811814721627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 2 1 | 2 1 | 2 | | 0.577220 |
| 2 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
*******************************************************************************
--------------------------
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= 0.294904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707230173 4.6456096184
2 0.2501826962 6.8078174703
3 0.2949038788 8.0247427498
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853300388400717
@@ 3 2 -7.773840709494846
@@ 3 3 -7.729119526988468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 3 1 | 2 1 | 2 | | 0.527392 |
| 3 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 3 1 | 2 1 | 2 | | 0.716221 |
| 3 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
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= 0.294904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
2 0.250183 6.807817
3 0.294904 8.024743
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 -7.729119526988469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 3 1 | 2 1 | 2 | | 0.527392 |
| 3 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 3 1 | 2 1 | 2 | | 0.716221 |
| 3 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1957
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 | | 0.919706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.096402 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.116410 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.095913 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127734 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096441 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071098 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.070757 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
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= 0.250183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
2 0.250183 6.807817
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 -7.773840709494847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 3 1 | 2 1 | 2 | | 0.527392 |
| 3 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | -0.577198 |
| 3 1 | 2 1 | 2 | | 0.716221 |
| 3 1 | 4 1 | 4 | | -0.236700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062620 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.073560 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.077871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.064161 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.083240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.090488 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.078382 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085648 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067090 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067428 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170723 4.645610
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 -7.853300388400717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.750177 |
| 3 1 | 2 1 | 2 | | 0.527392 |
| 3 1 | 3 1 | 3 | | -0.204404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089707 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.097925 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.093912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073268 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067256 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070733 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.068296 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070904 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
*******************************************************************************
--------------------------
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= 0.282422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572115910 4.2779450055
2 0.2454312979 6.6785253448
3 0.2824219128 7.6850911799
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.866811814721628
@@ 3 2 -7.778592107826777
@@ 3 3 -7.741601492893354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 3 1 | 2 1 | 2 | | 0.577220 |
| 3 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 3 1 | 2 1 | 2 | | -0.627991 |
| 3 1 | 3 1 | 3 | | 0.216519 |
| 3 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376925 |
| 3 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
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= 0.282422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
2 0.245431 6.678525
3 0.282422 7.685091
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 -7.741601492893353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 3 1 | 2 1 | 2 | | 0.577220 |
| 3 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 3 1 | 2 1 | 2 | | -0.627991 |
| 3 1 | 3 1 | 3 | | 0.216519 |
| 3 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0423 %
||T1||/||T2|| : 6.9256
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 | | 0.376925 |
| 3 1 | 3 1 | 3 | | 0.884128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.028693 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.049282 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051536 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040264 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.046713 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040785 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033687 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
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= 0.245431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
2 0.245431 6.678525
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 -7.778592107826777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 3 1 | 2 1 | 2 | | 0.577220 |
| 3 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1536 %
||T1||/||T2|| : 6.7405
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 | | 0.681710 |
| 3 1 | 2 1 | 2 | | -0.627991 |
| 3 1 | 3 1 | 3 | | 0.216519 |
| 3 1 | 4 1 | 4 | | 0.240721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044764 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035966 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.046437 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038168 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030869 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.034211 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.037460 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157212 4.277945
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 -7.866811814721627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2215 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7785 %
||T1||/||T2|| : 7.4316
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 | | 0.705918 |
| 3 1 | 2 1 | 2 | | 0.577220 |
| 3 1 | 3 1 | 3 | | -0.317209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036783 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041317 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033980 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040750 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032243 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028800 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030856 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028144 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.031075 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
*******************************************************************************
--------------------------
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= 0.567270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2937036517 7.9920829110
2 0.5418179665 14.7436168596
3 0.5672698407 15.4361975869
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730319754015241
@@ 4 2 -7.482205439196148
@@ 4 3 -7.456753565010070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.944313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.106999 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119099 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099930 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.117074 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.092505 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080599 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.069292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0541 %
Double Excitation Contribution : 42.9459 %
||T1||/||T2|| : 1.1526
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 | | 0.420613 |
| 4 1 | 3 1 | 3 | | 0.611553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158236 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.179924 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.159530 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.179923 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.192439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.183926 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.159530 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.183926 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.145046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.151068
Printed all double excitations greater than 0.131066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0513 %
Double Excitation Contribution : 23.9487 %
||T1||/||T2|| : 1.7820
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 | | 0.840130 |
| 4 1 | 3 1 | 3 | | -0.223904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129453 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124671 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.123306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.124670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107858 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.123305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107859 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106493 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.105865 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112841 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.099163 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.174415
Printed all double excitations greater than 0.097875
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= 0.567270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293704 7.992083
2 0.541818 14.743617
3 0.567270 15.436198
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 -7.456753565010071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.944313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.106999 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119099 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099930 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.117074 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.092505 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080599 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.069292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0541 %
Double Excitation Contribution : 42.9459 %
||T1||/||T2|| : 1.1526
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 | | 0.420613 |
| 4 1 | 3 1 | 3 | | 0.611553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158236 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.179924 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.159530 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.179923 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.192439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.183926 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.159530 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.183926 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.145046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.151068
Printed all double excitations greater than 0.131066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0513 %
Double Excitation Contribution : 23.9487 %
||T1||/||T2|| : 1.7820
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 | | 0.840130 |
| 4 1 | 3 1 | 3 | | -0.223904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129453 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124671 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.123306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.124670 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107858 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.123305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107859 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106493 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.105865 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112841 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.099163 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.174415
Printed all double excitations greater than 0.097875
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= 0.541818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293704 7.992083
2 0.541818 14.743617
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 -7.482205439196153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.944313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.106999 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119099 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099930 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.117074 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.092505 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080599 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.069292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0541 %
Double Excitation Contribution : 42.9459 %
||T1||/||T2|| : 1.1526
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 | | 0.420613 |
| 4 1 | 3 1 | 3 | | 0.611553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158236 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.179924 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.159530 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.179923 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.192439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.183926 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.159530 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.183926 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.145046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.151068
Printed all double excitations greater than 0.131066
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293704 7.992083
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 -7.730319754015240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.944313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.106999 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119099 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099930 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.117074 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.092505 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080599 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.069292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
*******************************************************************************
--------------------------
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= 0.573736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2935549459 7.9880364209
2 0.5548596305 15.0984985893
3 0.5737356368 15.6121408481
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730468459797806
@@ 4 2 -7.469163775201267
@@ 4 3 -7.450287768935931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2535 %
||T1||/||T2|| : 6.5861
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 | | 0.978056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.054647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.060971 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050552 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060132 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047496 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041859 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.035551 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7419 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2581 %
||T1||/||T2|| : 6.5791
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 | | 0.756488 |
| 4 1 | 3 1 | 3 | | 0.617029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.042663 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.046377 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.040080 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043650 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033457 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034143 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035785 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.033394 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035701 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030572 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2416 %
||T1||/||T2|| : 6.6038
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 | | -0.621915 |
| 4 1 | 3 1 | 3 | | 0.764389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035601 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.039258 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033580 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037719 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.040366 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.044749 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036324 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043301 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034174 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
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= 0.573736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293555 7.988036
2 0.554860 15.098499
3 0.573736 15.612141
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 -7.450287768935931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2535 %
||T1||/||T2|| : 6.5861
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 | | 0.978056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.054647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.060971 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050552 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060132 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047496 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041859 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.035551 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7419 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2581 %
||T1||/||T2|| : 6.5791
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 | | 0.756488 |
| 4 1 | 3 1 | 3 | | 0.617029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.042663 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.046377 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.040080 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043650 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033457 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034143 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035785 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.033394 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035701 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030572 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2416 %
||T1||/||T2|| : 6.6038
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 | | -0.621915 |
| 4 1 | 3 1 | 3 | | 0.764389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035601 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.039258 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033580 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037719 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.040366 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.044749 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036324 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043301 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034174 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
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= 0.554860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293555 7.988036
2 0.554860 15.098499
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 -7.469163775201263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2535 %
||T1||/||T2|| : 6.5861
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 | | 0.978056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.054647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.060971 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050552 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060132 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047496 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041859 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.035551 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7419 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2581 %
||T1||/||T2|| : 6.5791
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 | | 0.756488 |
| 4 1 | 3 1 | 3 | | 0.617029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.042663 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.046377 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.040080 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043650 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033457 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034143 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035785 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.033394 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.035701 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030572 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030054
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293555 7.988036
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 -7.730468459797806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2535 %
||T1||/||T2|| : 6.5861
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 | | 0.978056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.054647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.060971 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050552 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060132 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047496 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041859 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.035551 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9872027493
Total MP2 energy: -8.0163479797
Total CC2 energy: -8.0164419431
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1441377 | 3.92219 | 31634.562 | 95.72 |
| ^1A1 | 2 | 0.2285994 | 6.22051 | 50171.777 | 95.65 |
| ^1A1 | 3 | 0.2449759 | 6.66613 | 53765.985 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1253108 | 3.40988 | 27502.537 | 99.48 |
| ^3A1 | 2 | 0.2130149 | 5.79643 | 46751.363 | 99.27 |
| ^3A1 | 3 | 0.2375949 | 6.46529 | 52146.055 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1795709 | 4.88637 | 39411.261 | 95.25 |
| ^1B1 | 2 | 0.2568258 | 6.98858 | 56366.742 | 95.44 |
| ^1B1 | 3 | 0.3033028 | 8.25329 | 66567.275 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1634349 | 4.44729 | 35869.808 | 99.40 |
| ^3B1 | 2 | 0.2510146 | 6.83045 | 55091.336 | 98.95 |
| ^3B1 | 3 | 0.2892693 | 7.87142 | 63487.267 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1795709 | 4.88637 | 39411.261 | 95.25 |
| ^1B2 | 2 | 0.2568258 | 6.98858 | 56366.742 | 95.44 |
| ^1B2 | 3 | 0.3033028 | 8.25329 | 66567.275 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1634349 | 4.44729 | 35869.808 | 99.40 |
| ^3B2 | 2 | 0.2510146 | 6.83045 | 55091.336 | 98.95 |
| ^3B2 | 3 | 0.2892693 | 7.87142 | 63487.267 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3010399 | 8.19171 | 66070.617 | 95.46 |
| ^1A2 | 2 | 0.5631541 | 15.32420 | 123598.033 | 94.80 |
| ^1A2 | 3 | 0.5839188 | 15.88924 | 128155.367 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3020244 | 8.21850 | 66286.693 | 99.10 |
| ^3A2 | 2 | 0.5638803 | 15.34396 | 123757.417 | 99.17 |
| ^3A2 | 3 | 0.5825573 | 15.85219 | 127856.539 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8723042733
2 ^1A1 -7.7878425060
3 ^1A1 -7.7714660879
1 ^3A1 -7.8911311629
2 ^3A1 -7.8034270565
3 ^3A1 -7.7788470310
1 ^1B1 -7.8368710217
2 ^1B1 -7.7596161679
3 ^1B1 -7.7131391167
1 ^3B1 -7.8530070706
2 ^3B1 -7.7654273435
3 ^3B1 -7.7271726682
1 ^1B2 -7.8368710217
2 ^1B2 -7.7596161679
3 ^1B2 -7.7131391167
1 ^3B2 -7.8530070706
2 ^3B2 -7.7654273435
3 ^3B2 -7.7271726682
1 ^1A2 -7.7154020584
2 ^1A2 -7.4532878624
3 ^1A2 -7.4325231227
1 ^3A2 -7.7144175427
2 ^3A2 -7.4525616546
3 ^3A2 -7.4338846817
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0164419431
Total CCSD energy: -8.0240234114
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1349678 | 3.67266 | 29622.013 | 90.44 |
| ^1A1 | 2 | 0.2215375 | 6.02834 | 48621.866 | 91.21 |
| ^1A1 | 3 | 0.2387999 | 6.49808 | 52410.516 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1216379 | 3.30994 | 26696.443 | 98.68 |
| ^3A1 | 2 | 0.2086309 | 5.67713 | 45789.185 | 98.30 |
| ^3A1 | 3 | 0.2326377 | 6.33039 | 51058.081 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1707230 | 4.64561 | 37469.360 | 90.27 |
| ^1B1 | 2 | 0.2501826 | 6.80782 | 54908.743 | 91.14 |
| ^1B1 | 3 | 0.2949038 | 8.02474 | 64723.909 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1572115 | 4.27794 | 34503.944 | 98.22 |
| ^3B1 | 2 | 0.2454313 | 6.67852 | 53865.934 | 97.85 |
| ^3B1 | 3 | 0.2824219 | 7.68509 | 61984.431 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1707230 | 4.64561 | 37469.360 | 90.27 |
| ^1B2 | 2 | 0.2501826 | 6.80782 | 54908.743 | 91.14 |
| ^1B2 | 3 | 0.2949038 | 8.02474 | 64723.909 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1572115 | 4.27794 | 34503.944 | 98.22 |
| ^3B2 | 2 | 0.2454313 | 6.67852 | 53865.934 | 97.85 |
| ^3B2 | 3 | 0.2824219 | 7.68509 | 61984.431 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2937036 | 7.99208 | 64460.489 | 91.00 |
| ^1A2 | 2 | 0.5418179 | 14.74362 | 118915.293 | 57.05 |
| ^1A2 | 3 | 0.5672698 | 15.43620 | 124501.329 | 76.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2935549 | 7.98803 | 64427.850 | 97.75 |
| ^3A2 | 2 | 0.5548596 | 15.09850 | 121777.600 | 97.74 |
| ^3A2 | 3 | 0.5737356 | 15.61214 | 125920.403 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8890555874
2 ^1A1 -7.8024858867
3 ^1A1 -7.7852235294
1 ^3A1 -7.9023854666
2 ^3A1 -7.8153925330
3 ^3A1 -7.7913856767
1 ^1B1 -7.8533004454
2 ^1B1 -7.7738407676
3 ^1B1 -7.7291195789
1 ^3B1 -7.8668118718
2 ^3B1 -7.7785921531
3 ^3B1 -7.7416015588
1 ^1B2 -7.8533004454
2 ^1B2 -7.7738407676
3 ^1B2 -7.7291195789
1 ^3B2 -7.8668118718
2 ^3B2 -7.7785921531
3 ^3B2 -7.7416015588
1 ^1A2 -7.7303198090
2 ^1A2 -7.4822054659
3 ^1A2 -7.4567536119
1 ^3A2 -7.7304685232
2 ^3A2 -7.4691638362
3 ^3A2 -7.4502878366
Total SCF energy: -7.9872027493
Total RSTAR energy: -8.0240234114
Total CC3 energy: -8.0240234057
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1349680 | 3.67266 | 29622.042 | 90.44 |
| ^1A1 | 2 | 0.2215375 | 6.02834 | 48621.864 | 91.21 |
| ^1A1 | 3 | 0.2387999 | 6.49808 | 52410.519 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1216379 | 3.30994 | 26696.434 | 98.68 |
| ^3A1 | 2 | 0.2086311 | 5.67714 | 45789.228 | 98.30 |
| ^3A1 | 3 | 0.2326378 | 6.33040 | 51058.091 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1707230 | 4.64561 | 37469.371 | 90.27 |
| ^1B1 | 2 | 0.2501827 | 6.80782 | 54908.755 | 91.14 |
| ^1B1 | 3 | 0.2949039 | 8.02474 | 64723.919 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1572116 | 4.27795 | 34503.956 | 98.22 |
| ^3B1 | 2 | 0.2454313 | 6.67853 | 53865.943 | 97.85 |
| ^3B1 | 3 | 0.2824219 | 7.68509 | 61984.445 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1707230 | 4.64561 | 37469.371 | 90.27 |
| ^1B2 | 2 | 0.2501827 | 6.80782 | 54908.755 | 91.14 |
| ^1B2 | 3 | 0.2949039 | 8.02474 | 64723.919 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1572116 | 4.27795 | 34503.956 | 98.22 |
| ^3B2 | 2 | 0.2454313 | 6.67853 | 53865.943 | 97.85 |
| ^3B2 | 3 | 0.2824219 | 7.68509 | 61984.445 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2937037 | 7.99208 | 64460.500 | 91.00 |
| ^1A2 | 2 | 0.5418180 | 14.74362 | 118915.297 | 57.05 |
| ^1A2 | 3 | 0.5672698 | 15.43620 | 124501.338 | 76.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2935549 | 7.98804 | 64427.863 | 97.75 |
| ^3A2 | 2 | 0.5548596 | 15.09850 | 121777.612 | 97.74 |
| ^3A2 | 3 | 0.5737356 | 15.61214 | 125920.416 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8890554486
2 ^1A1 -7.8024858898
3 ^1A1 -7.7852235099
1 ^3A1 -7.9023855016
2 ^3A1 -7.8153923310
3 ^3A1 -7.7913856244
1 ^1B1 -7.8533003884
2 ^1B1 -7.7738407095
3 ^1B1 -7.7291195270
1 ^3B1 -7.8668118147
2 ^3B1 -7.7785921078
3 ^3B1 -7.7416014929
1 ^1B2 -7.8533003884
2 ^1B2 -7.7738407095
3 ^1B2 -7.7291195270
1 ^3B2 -7.8668118147
2 ^3B2 -7.7785921078
3 ^3B2 -7.7416014929
1 ^1A2 -7.7303197540
2 ^1A2 -7.4822054392
3 ^1A2 -7.4567535650
1 ^3A2 -7.7304684598
2 ^3A2 -7.4691637752
3 ^3A2 -7.4502877689
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 811.785 213.279
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare109
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 36 seconds
Total wall time used in DALTON: 3 minutes 35 seconds
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare109
Reference in New Issue Copy Permalink