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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:38:24 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.93 seconds
Total CPU time used in HERMIT: 2.17 seconds
Total wall time used in HERMIT: 0.55 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
-2.484879 -0.581161 -0.168838 -0.069122
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 07:38:25 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.94089545634 7.38D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.961894
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98328124700 1.52D-01 -4.24D-02 2 0 0 0
Virial theorem: -V/T = 1.990832
@ MULPOP Li 0.39; H -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98646026895 2.35D-02 -3.18D-03 2 0 0 0
Virial theorem: -V/T = 1.995901
@ MULPOP Li 0.28; H -0.28;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98657551883 3.25D-03 -1.15D-04 2 0 0 0
Virial theorem: -V/T = 1.996322
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 5 -7.98657885776 5.09D-04 -3.34D-06 2 0 0 0
Virial theorem: -V/T = 1.996275
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.98657895252 6.60D-05 -9.48D-08 2 0 0 0
Virial theorem: -V/T = 1.996266
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 7 -7.98657895446 1.92D-05 -1.94D-09 2 0 0 0
Virial theorem: -V/T = 1.996264
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 8 -7.98657895469 3.50D-06 -2.31D-10 2 0 0 0
Virial theorem: -V/T = 1.996264
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 9 -7.98657895469 2.73D-07 -7.10D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986578954694 2.73D-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 -2.43986970 -0.30495865 -0.00375792 0.05252713 0.05737696
0.14342597 0.16778259 0.17723261 0.21964654 0.33883791
0.39333752 0.41698068 0.45710249 0.50750685 0.54483368
0.67056617 0.76671484 0.81448459 0.96726369 0.99389222
1.23790962 1.24117419
2 B1 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841
0.48835942 0.49161420 0.65685502 0.97581601 1.01199970
1.24403179 1.28827724 1.34639651 1.45786447 1.50788081
1.97569372 2.37203142 3.19714291 4.32039093 4.95213521
3 B2 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841
0.48835942 0.49161420 0.65685502 0.97581601 1.01199970
1.24403179 1.28827724 1.34639651 1.45786447 1.50788081
1.97569372 2.37203142 3.19714291 4.32039093 4.95213521
4 A2 0.16778259 0.45710249 0.50750685 0.99389222 1.23790962
1.24117419 1.35713500 1.97293052 2.63101711 6.34657009
8.57257835
E(LUMO) : -0.00375792 au (symmetry 1)
- E(HOMO) : -0.30495865 au (symmetry 1)
------------------------------------------
gap : 0.30120073 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.408 0.400
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986578954694
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.021061713314
@ Final gradient norm: 0.000000273144
Date and time (Linux) : Sat Jan 18 07:38:25 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0025 -0.0068 -0.0054 -0.0579 0.0007 -0.0429 -0.0000
2 Li :s 0.0100 0.1895 -0.0922 0.0029 0.0771 -0.0794 -0.0000
3 Li :s 0.0202 0.0695 -9.0671 -34.7399 -11.2926 -27.2819 -0.0000
4 Li :s -0.0068 0.3956 15.8874 62.0750 19.0910 47.0722 0.0000
5 Li :s 0.0004 0.0239 -2.3449 -6.5523 -1.5736 -3.4119 -0.0000
6 Li :pz -0.0218 0.0695 0.0333 -0.0171 -0.0396 0.0052 -0.0000
7 Li :pz 0.0261 0.1576 0.0052 0.0350 -0.4764 -0.1219 -0.0000
8 Li :pz 0.0017 0.0643 -0.0012 0.0053 -1.7945 0.8978 0.0000
9 Li :pz -0.0005 0.0065 0.5022 -0.3636 1.5755 -0.5645 -0.0000
10 Li :dxx -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 -0.4027
11 Li :dyy -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 0.4027
12 Li :dzz -0.0037 0.0136 -0.0179 0.1276 -0.1478 -0.2690 -0.0000
13 Li :dxx -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 1.8065
14 Li :dyy -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 -1.8065
15 Li :dzz -0.0056 -0.0082 0.0118 -0.5443 0.2793 1.2875 0.0000
16 Li :dxx 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 -0.9031
17 Li :dyy 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 0.9031
18 Li :dzz 0.0000 -0.0226 -1.8189 -6.6510 -2.3886 -6.2941 -0.0000
19 Li :fxxz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 -0.0138
20 Li :fyyz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 0.0138
21 Li :fzzz -0.0037 0.0050 -0.0058 0.0036 -0.0444 0.0186 0.0000
22 Li :fxxz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 0.0427
23 Li :fyyz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 -0.0427
24 Li :fzzz -0.0029 -0.0026 0.0060 -0.0059 0.0484 -0.0596 -0.0000
25 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 -0.1376
26 Li :g500 0.0006 0.0004 0.0140 0.0082 0.0327 0.1215 0.0000
27 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 -0.1374
28 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 0.1376
29 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 0.1374
30 Li :g500 -0.0002 0.0024 -0.0084 0.0301 -0.0461 -0.1058 -0.0000
31 H :s 0.0087 0.7786 0.1215 0.0245 -0.1336 -0.1679 0.0000
32 H :s -0.0011 -0.0310 -0.0045 0.0030 -0.0071 0.0603 0.0000
33 H :s 0.0138 -0.1499 0.0567 -0.0741 0.4621 -0.3002 -0.0000
34 H :s 0.0011 0.0259 0.1480 -0.1378 0.8251 0.6435 0.0000
36 H :pz -0.0051 -0.0126 -0.0064 -0.0095 0.0161 -0.0296 0.0000
37 H :pz -0.0064 0.0078 -0.0350 0.0338 -0.2388 0.0645 0.0000
41 H :dxx -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 -0.0004
42 H :dyy -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 0.0004
43 H :dzz 0.0008 0.0032 0.0019 -0.0014 0.0102 -0.0021 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0774 -0.0524 0.0558 0.0217 0.0156
2 Li :s 0.3223 -0.0571 0.0575 0.2128 0.2593
3 Li :s 61.4104 0.5981 30.8039 -51.0205 -44.9892
4 Li :s -104.9717 4.8320 -47.2483 91.2801 77.2454
5 Li :s 6.8889 -0.6168 2.2272 -4.5362 -3.6626
6 Li :pz -0.0266 -0.0598 0.0903 -0.0102 0.0099
7 Li :pz -0.0427 1.2086 1.6473 0.2160 -0.2246
8 Li :pz 0.6703 4.7431 1.5335 1.2811 -1.0810
9 Li :pz -0.2621 -1.2186 0.0727 -0.1273 0.2507
10 Li :dxx 0.0016 -0.1429 -0.0608 0.1069 -0.5014
11 Li :dyy 0.0016 -0.1429 -0.0608 0.1069 -0.5014
12 Li :dzz -0.1589 0.4955 0.0665 -0.8357 0.5188
13 Li :dxx 0.0407 0.5851 0.3799 -0.5920 2.2749
14 Li :dyy 0.0407 0.5851 0.3799 -0.5920 2.2749
15 Li :dzz 1.0319 -1.3291 -0.8785 3.3602 -2.6834
16 Li :dxx 12.3223 -0.7332 5.7476 -11.0724 -10.0899
17 Li :dyy 12.3223 -0.7332 5.7476 -11.0724 -10.0899
18 Li :dzz 11.8516 1.3249 7.7729 -11.1589 -9.2199
19 Li :fxxz 0.0008 -0.0117 -0.0110 0.0058 -0.0139
20 Li :fyyz 0.0008 -0.0117 -0.0110 0.0058 -0.0139
21 Li :fzzz 0.0323 0.0876 -0.1169 -0.0798 -0.0224
22 Li :fxxz -0.0873 -0.2422 0.2408 0.1129 0.0819
23 Li :fyyz -0.0873 -0.2422 0.2408 0.1129 0.0819
24 Li :fzzz -0.0496 -0.0573 0.2988 0.0808 0.0938
25 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806
26 Li :g500 0.0386 -0.1005 -0.0283 0.0671 -0.3612
27 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065
28 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806
29 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065
30 Li :g500 -0.0414 0.1517 0.0498 -0.2953 0.1867
31 H :s -0.0346 -0.3940 -0.2882 0.1392 -0.1753
32 H :s 0.0220 -0.0175 -0.1662 -0.0450 -0.0082
33 H :s -0.3440 -0.5431 1.8558 1.2271 -0.1024
34 H :s -0.1440 -5.9068 -7.9363 -4.0549 1.4485
35 H :pz -0.0038 0.0872 0.1783 0.1550 -0.0624
36 H :pz 0.0086 -0.3297 -0.6778 -0.5791 0.2197
37 H :pz 0.1270 0.7497 0.0411 -0.0091 -0.2003
41 H :dxx 0.0038 -0.0269 -0.0708 -0.0274 0.0060
42 H :dyy 0.0038 -0.0269 -0.0708 -0.0274 0.0060
43 H :dzz -0.0048 -0.0511 -0.0427 -0.0344 0.0267
44 H :fxxz -0.0010 0.0320 0.0673 0.0587 -0.0233
45 H :fyyz -0.0010 0.0320 0.0673 0.0587 -0.0233
46 H :fzzz -0.0014 0.0318 0.0679 0.0604 -0.0236
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0196 0.0701 0.0257 -0.1017 -0.0254 0.0000 0.0245
2 Li :px 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315
3 Li :px -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143
4 Li :px 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104
5 Li :dxz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921
6 Li :dxz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119
7 Li :dxz -0.1936 -0.3153 1.7589 -0.0707 1.5999 -0.0000 -0.8861
8 Li :fxxx -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618
9 Li :fxyy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618
10 Li :fxzz -0.0107 0.0274 0.0278 0.0906 -0.1058 0.0000 -0.2150
11 Li :fxxx 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981
12 Li :fxyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981
13 Li :fxzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617
14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442
15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442
16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363
17 H :px -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689
18 H :px 0.0109 -0.0098 -0.0713 -0.0561 0.2327 0.0000 0.6604
19 H :px 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117
21 H :dxz -0.0021 0.0009 0.0079 0.0098 -0.0039 0.0000 -0.0308
22 H :fxxx -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648
23 H :fxyy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648
24 H :fxzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615
Orbital 8 9 10
1 Li :px 0.3391 0.0020 -0.0538
2 Li :px -0.1887 -0.5600 -0.6749
3 Li :px 2.3592 0.1742 0.0246
4 Li :px -0.6385 -0.0355 -0.0039
5 Li :dxz -0.1306 2.2218 -2.2097
6 Li :dxz 0.2805 -9.1462 7.5461
7 Li :dxz -0.0192 1.0051 -1.0590
8 Li :fxxx 0.1724 0.0014 -0.0100
9 Li :fxyy 0.1724 0.0014 -0.0100
10 Li :fxzz 0.1889 -0.0646 0.0723
11 Li :fxxx -0.4773 0.0678 0.1111
12 Li :fxyy -0.4773 0.0678 0.1111
13 Li :fxzz -0.5186 -0.4952 -0.4081
14 Li :g500 -0.0349 0.7427 -0.7877
15 Li :g500 -0.0349 0.7427 -0.7877
16 Li :g500 -0.0354 0.7641 -0.7820
17 H :px 0.0390 0.8634 0.6490
18 H :px -0.1458 -3.1781 -2.4058
19 H :px 0.0853 2.3760 1.8884
21 H :dxz 0.0133 -0.0066 -0.0251
22 H :fxxx 0.0147 0.3183 0.2417
23 H :fxyy 0.0147 0.3183 0.2417
24 H :fxzz 0.0138 0.3229 0.2390
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0196 0.0701 0.0257 -0.1017 -0.0254 -0.0000 0.0245
2 Li :py 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315
3 Li :py -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143
4 Li :py 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104
5 Li :dyz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921
6 Li :dyz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119
7 Li :dyz -0.1936 -0.3153 1.7589 -0.0707 1.5999 0.0000 -0.8861
8 Li :fxxy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618
9 Li :fyyy -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618
10 Li :fyzz -0.0107 0.0274 0.0278 0.0906 -0.1058 -0.0000 -0.2150
11 Li :fxxy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981
12 Li :fyyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981
13 Li :fyzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617
14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442
15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442
16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363
17 H :py -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689
18 H :py 0.0109 -0.0098 -0.0713 -0.0561 0.2327 -0.0000 0.6604
19 H :py 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117
21 H :dyz -0.0021 0.0009 0.0079 0.0098 -0.0039 -0.0000 -0.0308
22 H :fxxy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648
23 H :fyyy -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648
24 H :fyzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615
Orbital 8 9 10
1 Li :py 0.3391 0.0020 -0.0538
2 Li :py -0.1887 -0.5600 -0.6749
3 Li :py 2.3592 0.1742 0.0246
4 Li :py -0.6385 -0.0355 -0.0039
5 Li :dyz -0.1306 2.2218 -2.2097
6 Li :dyz 0.2805 -9.1462 7.5461
7 Li :dyz -0.0192 1.0051 -1.0590
8 Li :fxxy 0.1724 0.0014 -0.0100
9 Li :fyyy 0.1724 0.0014 -0.0100
10 Li :fyzz 0.1889 -0.0646 0.0723
11 Li :fxxy -0.4773 0.0678 0.1111
12 Li :fyyy -0.4773 0.0678 0.1111
13 Li :fyzz -0.5186 -0.4952 -0.4081
14 Li :g500 -0.0349 0.7427 -0.7877
15 Li :g500 -0.0349 0.7427 -0.7877
16 Li :g500 -0.0354 0.7641 -0.7820
17 H :py 0.0390 0.8634 0.6490
18 H :py -0.1458 -3.1781 -2.4058
19 H :py 0.0853 2.3760 1.8884
21 H :dyz 0.0133 -0.0066 -0.0251
22 H :fxxy 0.0147 0.3183 0.2417
23 H :fyyy 0.0147 0.3183 0.2417
24 H :fyzz 0.0138 0.3229 0.2390
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8054 -1.6844 -0.8084 3.0925 -0.0876 0.0000 0.2388
2 Li :dxy 3.6130 7.7954 3.8082 -11.5096 0.3471 -0.0000 -0.8662
3 Li :dxy -1.8062 -1.6608 -0.7426 1.4439 -0.0404 0.0000 0.0913
4 Li :fxyz -0.0275 0.1569 -0.3675 -0.1453 -0.3901 0.0000 1.5392
5 Li :fxyz 0.0854 -0.5880 1.1417 0.0830 0.3060 0.0000 -0.9822
6 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 0.2887 0.0576
7 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 -0.2887 0.0576
8 Li :g500 -0.2749 -0.5779 -0.3113 1.0809 0.6192 0.0000 0.2480
9 H :dxy 0.0001 -0.0008 0.0017 0.0007 0.0108 -0.0000 0.0002
10 H :dxy -0.0007 0.0040 -0.0002 -0.0033 -0.0674 0.0000 0.0047
11 H :fxyz -0.0004 0.0016 -0.0048 0.0001 0.0170 -0.0000 0.0139
Orbital 8 9 10
1 Li :dxy -0.8237 -0.1152 0.1178
2 Li :dxy 9.9272 0.3027 -0.1983
3 Li :dxy -0.9589 -0.0165 0.0225
4 Li :fxyz 0.0010 -0.4100 0.2195
5 Li :fxyz -0.0074 0.0180 -0.1228
6 Li :g500 -1.0961 0.0018 0.0063
7 Li :g500 -1.0961 0.0018 0.0063
8 Li :g500 -1.1019 -0.3608 0.0886
9 H :dxy -0.0019 -0.1554 -0.0582
10 H :dxy 0.0163 1.2902 -0.0830
11 H :fxyz -0.0027 0.0093 1.0140
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:38:25 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0447156712028551
Iter. 1: Coupled cluster CC2 energy : -8.0447120159912693
Iter. 2: Coupled cluster CC2 energy : -8.0448319257029226
Iter. 3: Coupled cluster CC2 energy : -8.0448368644770092
Iter. 4: Coupled cluster CC2 energy : -8.0448332956658000
Iter. 5: Coupled cluster CC2 energy : -8.0448341457864050
Iter. 6: Coupled cluster CC2 energy : -8.0448342604377459
Iter. 7: Coupled cluster CC2 energy : -8.0448342063450848
Iter. 8: Coupled cluster CC2 energy : -8.0448342103348427
CC2 energy converged to within 0.10D-07 is -8.044834210335
Final 2-norm of the CC vector function: 5.56541777D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total MP2 energy: -8.0447156712
Total CC2 energy: -8.0448342103
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451579913 3.9499498717
2 0.2308878187 6.2827771453
3 0.2470990670 6.7239076500
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899676219060596
@@ 1 2 -7.813946391589698
@@ 1 3 -7.797735143335694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8088 %
Double Excitation Contribution : 4.1912 %
||T1||/||T2|| : 4.7812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.854165 |
| 1 1 | 2 2 | 46 | | -0.285407 |
| 1 1 | 3 2 | 47 | | -0.334498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.078463 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.105280 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.058964 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064003 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046183 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6183 %
Double Excitation Contribution : 4.3817 %
||T1||/||T2|| : 4.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.216577 |
| 1 1 | 2 2 | 46 | | 0.875060 |
| 1 1 | 3 2 | 47 | | -0.281012 |
| 1 1 | 6 2 | 50 | | 0.211083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079838 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.091853 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.060732 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.081105 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2185 %
Double Excitation Contribution : 3.7815 %
||T1||/||T2|| : 5.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.422635 |
| 1 1 | 3 2 | 47 | | 0.842767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049382 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.081113 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.063511 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.077525 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052015 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.039692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038892
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1268761991 3.4524770010
2 0.2153572587 5.8601691089
3 0.2404111234 6.5419194459
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.917958011227992
@@ 1 2 -7.829476951635092
@@ 1 3 -7.804423086983837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4718 %
Double Excitation Contribution (+/-): 0.0064 % / 0.5218 %
||T1||/||T2|| : 13.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.812401 |
| 1 1 | 2 2 | 46 | | -0.200695 |
| 1 1 | 3 2 | 47 | | -0.439661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.019545 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025587 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026190 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022222 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019866 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015017 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2739 %
Double Excitation Contribution (+/-): 0.0024 % / 0.7237 %
||T1||/||T2|| : 11.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.749816 |
| 1 1 | 3 2 | 47 | | -0.469210 |
| 1 1 | 4 2 | 48 | | -0.223824 |
| 1 1 | 7 2 | 51 | | -0.279732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.029892 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024741 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027311 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.025309 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.029670 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8778 %
Double Excitation Contribution (+/-): 0.0036 % / 1.1186 %
||T1||/||T2|| : 9.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.552005 |
| 1 1 | 2 2 | 46 | | 0.477334 |
| 1 1 | 3 2 | 47 | | 0.562114 |
| 1 1 | 6 2 | 50 | | 0.279453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.058764 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.030377 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.031239 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021296 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021187
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812205545 4.9312621349
2 0.2589371146 7.0460373111
3 0.3058344699 8.3221792651
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863613655846895
@@ 2 2 -7.785897095754604
@@ 2 3 -7.738999740436488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3155 %
Double Excitation Contribution : 4.6845 %
||T1||/||T2|| : 4.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.774294 |
| 2 1 | 2 2 | 26 | | 0.541342 |
| 2 1 | 3 2 | 27 | | 0.197002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.075708 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076096 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064354 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062872 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048845 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.053930 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050500 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4806 %
Double Excitation Contribution : 4.5194 %
||T1||/||T2|| : 4.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.582532 |
| 2 1 | 2 2 | 26 | | 0.739304 |
| 2 1 | 4 2 | 28 | | -0.245485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058318 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061293 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.046314 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058608 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043153 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065618 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070692 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.056094 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058242 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.045395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9146 %
Double Excitation Contribution : 4.0854 %
||T1||/||T2|| : 4.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.948982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.065977 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.077854 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065432 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087780 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061389 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.042046 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.048577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040424
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646536420 4.4804535146
2 0.2531225187 6.8878141098
3 0.2921914008 7.9509324706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.880180568315773
@@ 2 2 -7.791711691588236
@@ 2 3 -7.752642809513744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4072 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5879 %
||T1||/||T2|| : 12.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.695790 |
| 2 1 | 2 2 | 26 | | 0.586945 |
| 2 1 | 3 2 | 27 | | 0.326580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024013 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026654 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021028 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025105 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.019399 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015884 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016910 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.015818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9504 %
Double Excitation Contribution (+/-): 0.0035 % / 1.0461 %
||T1||/||T2|| : 9.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.701909 |
| 2 1 | 2 2 | 26 | | -0.607918 |
| 2 1 | 3 2 | 27 | | -0.229523 |
| 2 1 | 4 2 | 28 | | 0.241983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034679 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038685 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029437 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035231 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027139 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025128 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025071 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.020514 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1681 %
Double Excitation Contribution (+/-): 0.0034 % / 0.8285 %
||T1||/||T2|| : 10.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.407184 |
| 2 1 | 3 2 | 27 | | 0.878154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.021084 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018581 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021229 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033759 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034008 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025985 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027342 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018241
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812205545 4.9312621349
2 0.2589371146 7.0460373111
3 0.3058344699 8.3221792651
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863613655846892
@@ 3 2 -7.785897095754602
@@ 3 3 -7.738999740436483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3155 %
Double Excitation Contribution : 4.6845 %
||T1||/||T2|| : 4.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.774294 |
| 3 1 | 2 2 | 26 | | 0.541342 |
| 3 1 | 3 2 | 27 | | 0.197002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.075708 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076096 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064354 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062872 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048845 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.053930 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050500 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4806 %
Double Excitation Contribution : 4.5194 %
||T1||/||T2|| : 4.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.582532 |
| 3 1 | 2 2 | 26 | | 0.739304 |
| 3 1 | 4 2 | 28 | | -0.245485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058318 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.061293 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.046314 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058608 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043153 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065618 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070692 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.056094 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058242 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.045395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9146 %
Double Excitation Contribution : 4.0854 %
||T1||/||T2|| : 4.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.948982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.065977 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.077854 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065432 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087780 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061389 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.042046 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.048577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646536420 4.4804535146
2 0.2531225187 6.8878141098
3 0.2921914008 7.9509324706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.880180568315772
@@ 3 2 -7.791711691588237
@@ 3 3 -7.752642809513741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4072 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5879 %
||T1||/||T2|| : 12.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.695790 |
| 3 1 | 2 2 | 26 | | 0.586945 |
| 3 1 | 3 2 | 27 | | 0.326580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024013 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026654 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021028 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025105 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.019399 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015884 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016910 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.015818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9504 %
Double Excitation Contribution (+/-): 0.0035 % / 1.0461 %
||T1||/||T2|| : 9.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.701909 |
| 3 1 | 2 2 | 26 | | -0.607918 |
| 3 1 | 3 2 | 27 | | -0.229523 |
| 3 1 | 4 2 | 28 | | 0.241983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034679 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038685 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029437 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035231 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027139 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025128 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025071 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.020514 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1681 %
Double Excitation Contribution (+/-): 0.0034 % / 0.8285 %
||T1||/||T2|| : 10.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.407184 |
| 3 1 | 3 2 | 27 | | 0.878154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.021084 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018581 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021229 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.033759 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034008 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025985 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.027342 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018241
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036002909 8.2613841618
2 0.5651183410 15.3776523017
3 0.5863413350 15.9551593452
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.741233919438064
@@ 4 2 -7.479715869309521
@@ 4 3 -7.458492875322150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4906 %
Double Excitation Contribution : 4.5094 %
||T1||/||T2|| : 4.6017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.967639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.086267 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089434 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.078418 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077045 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.061119 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043971 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.045110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8657 %
Double Excitation Contribution : 5.1343 %
||T1||/||T2|| : 4.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.803785 |
| 4 1 | 3 2 | 14 | | 0.528856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.047976 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.068317 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.070392 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.059645 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057306 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.045910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3995 %
Double Excitation Contribution : 4.6005 %
||T1||/||T2|| : 4.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.542816 |
| 4 1 | 3 2 | 14 | | -0.808055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.048670 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.052788 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052336 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.052124 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.056913 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052046 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058820 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.044078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042897
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3045553526 8.2873727124
2 0.5657084550 15.3937101203
3 0.5849344280 15.9168754591
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.740278857749788
@@ 4 2 -7.479125755318957
@@ 4 3 -7.459899782292399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1016 %
Double Excitation Contribution (+/-): 0.0030 % / 0.8954 %
||T1||/||T2|| : 10.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.984825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.038503 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.041402 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033310 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038057 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029297 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022896 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.019706 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.023488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1759 %
Double Excitation Contribution (+/-): 0.0038 % / 0.8203 %
||T1||/||T2|| : 10.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.744491 |
| 4 1 | 3 2 | 14 | | -0.642444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028584 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029664 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025395 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025359 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019462 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.019671 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.018817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.0037 % / 0.8295 %
||T1||/||T2|| : 10.9095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.649966 |
| 4 1 | 3 2 | 14 | | 0.750306 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.027311 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028371 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023570 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024328 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018560 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.024524 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.025897 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.020683 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022684 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018256
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0448342103348427
Iter. 1: Coupled cluster CCSD energy : -8.0532731596123455
Iter. 2: Coupled cluster CCSD energy : -8.0565481244943111
Iter. 3: Coupled cluster CCSD energy : -8.0565623050539017
Iter. 4: Coupled cluster CCSD energy : -8.0565282057143932
Iter. 5: Coupled cluster CCSD energy : -8.0565595068842768
Iter. 6: Coupled cluster CCSD energy : -8.0565696646652274
Iter. 7: Coupled cluster CCSD energy : -8.0565677640817164
Iter. 8: Coupled cluster CCSD energy : -8.0565682616475094
Iter. 9: Coupled cluster CCSD energy : -8.0565683025860952
Iter. 10: Coupled cluster CCSD energy : -8.0565682931783318
CCSD energy converged to within 0.10D-07 is -8.056568293178
Final 2-norm of the CC vector function: 3.15866073D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0448342103
Total CCSD energy: -8.0565682932
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363445512 3.7101239677
2 0.2241518332 6.0994816557
3 0.2413138117 6.5664828457
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.920223741974396
@@ 1 2 -7.832416459937614
@@ 1 3 -7.815254481465256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8931 %
Double Excitation Contribution : 9.1069 %
||T1||/||T2|| : 3.1592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.825705 |
| 1 1 | 2 2 | 46 | | -0.278147 |
| 1 1 | 3 2 | 47 | | -0.336638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.090217 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136418 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.089667 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100798 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069532 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.077364 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3586 %
Double Excitation Contribution : 8.6414 %
||T1||/||T2|| : 3.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.846922 |
| 1 1 | 3 2 | 47 | | -0.307577 |
| 1 1 | 6 2 | 50 | | 0.207272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.093138 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.108819 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083104 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.110624 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085788 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066412 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.063764 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191163
Printed all double excitations greater than 0.058793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5052 %
Double Excitation Contribution : 7.4948 %
||T1||/||T2|| : 3.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.443153 |
| 1 1 | 3 2 | 47 | | 0.802028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.096732 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085034 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112087 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074355 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070750 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058444 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054753
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1230573025 3.3485595371
2 0.2111908185 5.7467945043
3 0.2356704425 6.4129189591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.933510990716331
@@ 1 2 -7.845377474659588
@@ 1 3 -7.820897850631262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.0089 % / 1.2797 %
||T1||/||T2|| : 8.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.816412 |
| 1 1 | 2 2 | 46 | | -0.219275 |
| 1 1 | 3 2 | 47 | | -0.427598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.025984 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035129 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040730 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034111 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031599 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026765 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6466 %
||T1||/||T2|| : 7.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.760546 |
| 1 1 | 3 2 | 47 | | -0.466038 |
| 1 1 | 4 2 | 48 | | -0.219311 |
| 1 1 | 7 2 | 51 | | -0.269745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040167 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028467 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041712 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.035875 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046016 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037429 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028537 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028327 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9138 %
Double Excitation Contribution (+/-): 0.0044 % / 2.0819 %
||T1||/||T2|| : 6.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.545909 |
| 1 1 | 2 2 | 46 | | 0.438451 |
| 1 1 | 3 2 | 47 | | 0.592023 |
| 1 1 | 6 2 | 50 | | 0.275161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.066412 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036858 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042985 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029561 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1727310432 4.7002507823
2 0.2526774401 6.8757029037
3 0.2977598349 8.1024572689
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.883837249947448
@@ 2 2 -7.803890853079612
@@ 2 3 -7.758808458310085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6286 %
Double Excitation Contribution : 9.3714 %
||T1||/||T2|| : 3.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.742324 |
| 2 1 | 2 2 | 26 | | 0.538878 |
| 2 1 | 3 2 | 27 | | 0.203713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085454 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.093832 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080274 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092229 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069341 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065360 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069877 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066839 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070325 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063749 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4646 %
Double Excitation Contribution : 8.5354 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.589924 |
| 2 1 | 2 2 | 26 | | 0.705519 |
| 2 1 | 4 2 | 28 | | -0.244848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062154 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072067 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079238 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063199 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078540 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.086849 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.074713 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083527 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062903 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065265 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3497 %
Double Excitation Contribution : 8.6503 %
||T1||/||T2|| : 3.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.921429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.093164 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.111887 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.093932 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127147 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093045 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069795 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073036 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191154
Printed all double excitations greater than 0.058823
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585447690 4.3142226227
2 0.2478060356 6.7431452453
3 0.2855745897 7.7708798803
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.898023524216426
@@ 2 2 -7.808762257541560
@@ 2 3 -7.770993703501858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.0070 % / 1.6975 %
||T1||/||T2|| : 7.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694124 |
| 2 1 | 2 2 | 26 | | 0.587731 |
| 2 1 | 3 2 | 27 | | 0.315176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034712 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039172 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032499 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039735 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030313 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027719 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030246 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027377 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030500 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9134 %
Double Excitation Contribution (+/-): 0.0045 % / 2.0821 %
||T1||/||T2|| : 6.8502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694519 |
| 2 1 | 2 2 | 26 | | -0.613519 |
| 2 1 | 3 2 | 27 | | -0.208730 |
| 2 1 | 4 2 | 28 | | 0.249432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038125 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044170 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035870 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047030 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037336 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031735 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032145 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035002 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029332 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0228 %
Double Excitation Contribution (+/-): 0.0040 % / 1.9732 %
||T1||/||T2|| : 7.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.373837 |
| 2 1 | 3 2 | 27 | | 0.885999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047610 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050472 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039515 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046965 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039561 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033146 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029063 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028122
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1727310432 4.7002507823
2 0.2526774401 6.8757029037
3 0.2977598349 8.1024572689
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.883837249947448
@@ 3 2 -7.803890853079612
@@ 3 3 -7.758808458310079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6286 %
Double Excitation Contribution : 9.3714 %
||T1||/||T2|| : 3.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.742324 |
| 3 1 | 2 2 | 26 | | 0.538878 |
| 3 1 | 3 2 | 27 | | 0.203713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085454 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.093832 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080274 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092229 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069341 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065360 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069877 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066839 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070325 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063749 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4646 %
Double Excitation Contribution : 8.5354 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.589924 |
| 3 1 | 2 2 | 26 | | 0.705519 |
| 3 1 | 4 2 | 28 | | -0.244848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062154 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072067 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079238 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063199 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078540 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.086849 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.074713 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083527 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062903 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065265 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3497 %
Double Excitation Contribution : 8.6503 %
||T1||/||T2|| : 3.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.921429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.093164 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.111887 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.093932 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127147 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093045 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069795 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073036 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191154
Printed all double excitations greater than 0.058823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585447690 4.3142226227
2 0.2478060356 6.7431452453
3 0.2855745897 7.7708798803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.898023524216423
@@ 3 2 -7.808762257541562
@@ 3 3 -7.770993703501857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.0070 % / 1.6975 %
||T1||/||T2|| : 7.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694124 |
| 3 1 | 2 2 | 26 | | 0.587731 |
| 3 1 | 3 2 | 27 | | 0.315176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.034712 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039172 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032499 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039735 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030313 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027719 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030246 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027377 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030500 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9134 %
Double Excitation Contribution (+/-): 0.0045 % / 2.0821 %
||T1||/||T2|| : 6.8502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694519 |
| 3 1 | 2 2 | 26 | | -0.613519 |
| 3 1 | 3 2 | 27 | | -0.208730 |
| 3 1 | 4 2 | 28 | | 0.249432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038125 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044170 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035870 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047030 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037336 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031735 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032145 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035002 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029332 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0228 %
Double Excitation Contribution (+/-): 0.0040 % / 1.9732 %
||T1||/||T2|| : 7.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.373837 |
| 3 1 | 3 2 | 27 | | 0.885999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.047610 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050472 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039515 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046965 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039561 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033146 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029063 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028122
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2966164673 8.0713446536
2 0.5456231782 14.8471619361
3 0.5706478827 15.5281187850
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.759951825920596
@@ 4 2 -7.510945114970518
@@ 4 3 -7.485920410470391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2844 %
Double Excitation Contribution : 8.7156 %
||T1||/||T2|| : 3.2363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.103257 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.115435 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.097628 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116621 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088951 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079174 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070743 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2470 %
Double Excitation Contribution : 37.7530 %
||T1||/||T2|| : 1.2841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.462212 |
| 4 1 | 3 2 | 14 | | 0.622004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.138315 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.163280 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141753 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.163280 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.182854 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.170629 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141753 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.170629 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.132655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.157794
Printed all double excitations greater than 0.122887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5842 %
Double Excitation Contribution : 22.4158 %
||T1||/||T2|| : 1.8604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.825593 |
| 4 1 | 3 2 | 14 | | -0.300113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116677 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.116947 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.114839 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.116948 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.094798 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.106786 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.114839 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.106786 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105967 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100092 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.107924 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.101095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.176164
Printed all double excitations greater than 0.094691
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2964272271 8.0661951677
2 0.5570347974 15.1576878908
3 0.5764075194 15.6848464722
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.760141066050407
@@ 4 2 -7.499533495760901
@@ 4 3 -7.480160773767953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8244 %
Double Excitation Contribution (+/-): 0.0036 % / 2.1720 %
||T1||/||T2|| : 6.7056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.978124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.052589 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.058973 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049247 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059814 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045590 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041033 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036235 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8365 %
Double Excitation Contribution (+/-): 0.0049 % / 2.1586 %
||T1||/||T2|| : 6.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.760504 |
| 4 1 | 3 2 | 14 | | -0.611862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041128 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045101 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039038 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043474 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032050 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033598 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035656 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031675 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034261 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8425 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1530 %
||T1||/||T2|| : 6.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.617522 |
| 4 1 | 3 2 | 14 | | 0.768440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033925 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037650 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032414 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037102 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039148 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.043611 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035570 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043452 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033200 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029447 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029377
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0565682931783318
Iter. 1: Coupled cluster CC3 energy : -8.0566732902642499
Iter. 2: Coupled cluster CC3 energy : -8.0566913183019082
Iter. 3: Coupled cluster CC3 energy : -8.0566990725062144
Iter. 4: Coupled cluster CC3 energy : -8.0567008774628910
Iter. 5: Coupled cluster CC3 energy : -8.0567008355064029
Iter. 6: Coupled cluster CC3 energy : -8.0567007209640185
Iter. 7: Coupled cluster CC3 energy : -8.0567007378887965
Iter. 8: Coupled cluster CC3 energy : -8.0567007542170437
Iter. 9: Coupled cluster CC3 energy : -8.0567007567842701
CC3 energy converged to within 0.10D-07 is -8.056700756784
Final 2-norm of the CC vector function: 2.04660177D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0565682932
Total CC3 energy: -8.0567007568
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.241314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1360620921 3.7024378655
2 0.2241307126 6.0989069346
3 0.2412487251 6.5647117481
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.920638664648669
@@ 1 2 -7.832570044155661
@@ 1 3 -7.815452031713136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6950 %
Double Excitation Contribution : 9.3050 %
||T1||/||T2|| : 3.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.824241 |
| 1 1 | 2 2 | 46 | | -0.278214 |
| 1 1 | 3 2 | 47 | | -0.336901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190468
Printed all double excitations greater than 0.061008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2687 %
Double Excitation Contribution : 8.7313 %
||T1||/||T2|| : 3.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.846458 |
| 1 1 | 3 2 | 47 | | -0.307002 |
| 1 1 | 6 2 | 50 | | 0.207416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111178 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085920 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4033 %
Double Excitation Contribution : 7.5967 %
||T1||/||T2|| : 3.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.444163 |
| 1 1 | 3 2 | 47 | | 0.801139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097675 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085608 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112951 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074398 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071515 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058767 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055124
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= 0.241249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136062 3.702438
2 0.224131 6.098907
3 0.241249 6.564712
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 -7.815452030540077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6950 %
Double Excitation Contribution : 9.3050 %
||T1||/||T2|| : 3.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.824241 |
| 1 1 | 2 2 | 46 | | -0.278214 |
| 1 1 | 3 2 | 47 | | -0.336901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190468
Printed all double excitations greater than 0.061008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2687 %
Double Excitation Contribution : 8.7313 %
||T1||/||T2|| : 3.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.846458 |
| 1 1 | 3 2 | 47 | | -0.307002 |
| 1 1 | 6 2 | 50 | | 0.207416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111178 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085920 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4033 %
Double Excitation Contribution : 7.5967 %
||T1||/||T2|| : 3.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.444163 |
| 1 1 | 3 2 | 47 | | 0.801139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097675 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085608 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.112951 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.074398 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.071515 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.058767 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.068870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055124
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= 0.224131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136063 3.702466
2 0.224131 6.098916
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 -7.832569719783374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6950 %
Double Excitation Contribution : 9.3050 %
||T1||/||T2|| : 3.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.824241 |
| 1 1 | 2 2 | 46 | | -0.278212 |
| 1 1 | 3 2 | 47 | | -0.336902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190468
Printed all double excitations greater than 0.061008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2687 %
Double Excitation Contribution : 8.7313 %
||T1||/||T2|| : 3.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.846459 |
| 1 1 | 3 2 | 47 | | -0.307002 |
| 1 1 | 6 2 | 50 | | 0.207416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.094102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.109634 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.083548 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.111179 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.085921 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.066982 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.064006 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059098
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136068 3.702608
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.920632419889001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6950 %
Double Excitation Contribution : 9.3050 %
||T1||/||T2|| : 3.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.824241 |
| 1 1 | 2 2 | 46 | | -0.278212 |
| 1 1 | 3 2 | 47 | | -0.336902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.091376 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.138199 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.090367 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101716 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.069505 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078320 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190468
Printed all double excitations greater than 0.061008
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.235670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1230353677 3.3479626632
2 0.2112112715 5.7473510588
3 0.2356554312 6.4125104792
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.933665389036806
@@ 1 2 -7.845489485266193
@@ 1 3 -7.821045325598466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.0094 % / 1.3021 %
||T1||/||T2|| : 8.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.816256 |
| 1 1 | 2 2 | 46 | | -0.219736 |
| 1 1 | 3 2 | 47 | | -0.427482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3274 %
Double Excitation Contribution (+/-): 0.0028 % / 1.6697 %
||T1||/||T2|| : 7.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.760743 |
| 1 1 | 3 2 | 47 | | -0.465684 |
| 1 1 | 4 2 | 48 | | -0.219438 |
| 1 1 | 7 2 | 51 | | -0.269562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8849 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1105 %
||T1||/||T2|| : 6.8029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.546138 |
| 1 1 | 2 2 | 46 | | 0.437615 |
| 1 1 | 3 2 | 47 | | 0.592311 |
| 1 1 | 6 2 | 50 | | 0.275093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067098 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037033 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043285 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029549 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029087
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= 0.235655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123035 3.347963
2 0.211211 5.747351
3 0.235655 6.412510
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 -7.821045325935142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.0094 % / 1.3021 %
||T1||/||T2|| : 8.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.816256 |
| 1 1 | 2 2 | 46 | | -0.219736 |
| 1 1 | 3 2 | 47 | | -0.427482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3274 %
Double Excitation Contribution (+/-): 0.0028 % / 1.6697 %
||T1||/||T2|| : 7.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.760743 |
| 1 1 | 3 2 | 47 | | -0.465684 |
| 1 1 | 4 2 | 48 | | -0.219438 |
| 1 1 | 7 2 | 51 | | -0.269562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8849 %
Double Excitation Contribution (+/-): 0.0046 % / 2.1105 %
||T1||/||T2|| : 6.8029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.546138 |
| 1 1 | 2 2 | 46 | | 0.437615 |
| 1 1 | 3 2 | 47 | | 0.592311 |
| 1 1 | 6 2 | 50 | | 0.275093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067098 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037033 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.043285 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.029549 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.029802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029087
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= 0.211211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123035 3.347949
2 0.211211 5.747339
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 -7.845489923327676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.0094 % / 1.3021 %
||T1||/||T2|| : 8.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.816256 |
| 1 1 | 2 2 | 46 | | -0.219737 |
| 1 1 | 3 2 | 47 | | -0.427482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3274 %
Double Excitation Contribution (+/-): 0.0028 % / 1.6697 %
||T1||/||T2|| : 7.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.760743 |
| 1 1 | 3 2 | 47 | | -0.465685 |
| 1 1 | 4 2 | 48 | | -0.219438 |
| 1 1 | 7 2 | 51 | | -0.269563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.040654 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.028647 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042273 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036142 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046381 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037536 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028827 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.028470 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.032313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123033 3.347899
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.933667722219963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.0094 % / 1.3021 %
||T1||/||T2|| : 8.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.816256 |
| 1 1 | 2 2 | 46 | | -0.219737 |
| 1 1 | 3 2 | 47 | | -0.427482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.026221 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035501 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040991 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031885 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026879 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.297760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725921763 4.6964720217
2 0.2526072042 6.8737916870
3 0.2977409638 8.1019437610
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.884108580456834
@@ 2 2 -7.804093552610770
@@ 2 3 -7.758959792986211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4860 %
Double Excitation Contribution : 9.5140 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.741056 |
| 2 1 | 2 2 | 26 | | 0.539152 |
| 2 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.590618 |
| 2 1 | 2 2 | 26 | | 0.704074 |
| 2 1 | 4 2 | 28 | | -0.245060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2542 %
Double Excitation Contribution : 8.7458 %
||T1||/||T2|| : 3.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.920978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059147
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= 0.297741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172592 4.696472
2 0.252607 6.873792
3 0.297741 8.101944
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 -7.758959792598120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4860 %
Double Excitation Contribution : 9.5140 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.741056 |
| 2 1 | 2 2 | 26 | | 0.539152 |
| 2 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.590618 |
| 2 1 | 2 2 | 26 | | 0.704074 |
| 2 1 | 4 2 | 28 | | -0.245060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2542 %
Double Excitation Contribution : 8.7458 %
||T1||/||T2|| : 3.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.920978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059147
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= 0.252607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172594 4.696526
2 0.252609 6.873829
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.804092181821509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4861 %
Double Excitation Contribution : 9.5139 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.741063 |
| 2 1 | 2 2 | 26 | | 0.539144 |
| 2 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.590610 |
| 2 1 | 2 2 | 26 | | 0.704080 |
| 2 1 | 4 2 | 28 | | -0.245061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062787 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072698 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079711 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079480 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087670 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075155 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172598 4.696620
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.884103151957782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4861 %
Double Excitation Contribution : 9.5139 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.741063 |
| 2 1 | 2 2 | 26 | | 0.539144 |
| 2 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.285575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585037398 4.3131061634
2 0.2477851237 6.7425762037
3 0.2855634778 7.7705775111
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.898197016948401
@@ 2 2 -7.808915633042041
@@ 2 3 -7.771137278969945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.693763 |
| 2 1 | 2 2 | 26 | | 0.587931 |
| 2 1 | 3 2 | 27 | | 0.314941 |
| 2 1 | 4 2 | 28 | | -0.198325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694743 |
| 2 1 | 2 2 | 26 | | -0.613252 |
| 2 1 | 3 2 | 27 | | -0.207986 |
| 2 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9945 %
Double Excitation Contribution (+/-): 0.0042 % / 2.0012 %
||T1||/||T2|| : 6.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.372803 |
| 2 1 | 3 2 | 27 | | 0.886260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028323
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= 0.285563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158504 4.313106
2 0.247785 6.742576
3 0.285563 7.770578
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 -7.771137279203134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.693763 |
| 2 1 | 2 2 | 26 | | 0.587931 |
| 2 1 | 3 2 | 27 | | 0.314941 |
| 2 1 | 4 2 | 28 | | -0.198325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694743 |
| 2 1 | 2 2 | 26 | | -0.613252 |
| 2 1 | 3 2 | 27 | | -0.207986 |
| 2 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9945 %
Double Excitation Contribution (+/-): 0.0042 % / 2.0012 %
||T1||/||T2|| : 6.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.372803 |
| 2 1 | 3 2 | 27 | | 0.886260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028323
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= 0.247785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158503 4.313092
2 0.247784 6.742557
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.808916345617560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.693765 |
| 2 1 | 2 2 | 26 | | 0.587930 |
| 2 1 | 3 2 | 27 | | 0.314940 |
| 2 1 | 4 2 | 28 | | -0.198324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.694741 |
| 2 1 | 2 2 | 26 | | -0.613254 |
| 2 1 | 3 2 | 27 | | -0.207987 |
| 2 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044547 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158502 4.313059
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.898198733253829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.693765 |
| 2 1 | 2 2 | 26 | | 0.587930 |
| 2 1 | 3 2 | 27 | | 0.314940 |
| 2 1 | 4 2 | 28 | | -0.198324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.297760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725921763 4.6964720217
2 0.2526072042 6.8737916870
3 0.2977409638 8.1019437610
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.884108580456834
@@ 3 2 -7.804093552610772
@@ 3 3 -7.758959792986206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4860 %
Double Excitation Contribution : 9.5140 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.741056 |
| 3 1 | 2 2 | 26 | | 0.539152 |
| 3 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.590618 |
| 3 1 | 2 2 | 26 | | 0.704074 |
| 3 1 | 4 2 | 28 | | -0.245060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2542 %
Double Excitation Contribution : 8.7458 %
||T1||/||T2|| : 3.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.920978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059147
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= 0.297741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172592 4.696472
2 0.252607 6.873792
3 0.297741 8.101944
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 -7.758959792598112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4860 %
Double Excitation Contribution : 9.5140 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.741056 |
| 3 1 | 2 2 | 26 | | 0.539152 |
| 3 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086365 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094639 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080662 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092678 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069339 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067817 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071221 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064319 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.590618 |
| 3 1 | 2 2 | 26 | | 0.704074 |
| 3 1 | 4 2 | 28 | | -0.245060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062788 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072699 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079712 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079479 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087669 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075154 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2542 %
Double Excitation Contribution : 8.7458 %
||T1||/||T2|| : 3.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.920978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.094150 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.112828 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.094381 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127789 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.093174 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070350 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.073290 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.085289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059147
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= 0.252607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172594 4.696526
2 0.252609 6.873829
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.804092181821511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4861 %
Double Excitation Contribution : 9.5139 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.741063 |
| 3 1 | 2 2 | 26 | | 0.539144 |
| 3 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.590610 |
| 3 1 | 2 2 | 26 | | 0.704080 |
| 3 1 | 4 2 | 28 | | -0.245061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062787 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072698 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.079711 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.063388 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.079480 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087670 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.075155 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083947 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.062875 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065839 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172598 4.696620
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.884103151957783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4861 %
Double Excitation Contribution : 9.5139 %
||T1||/||T2|| : 3.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.741063 |
| 3 1 | 2 2 | 26 | | 0.539144 |
| 3 1 | 3 2 | 27 | | 0.203605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.086366 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.094640 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.080663 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092679 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.069340 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065894 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069998 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067816 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071220 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064318 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.285575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585037398 4.3131061634
2 0.2477851237 6.7425762037
3 0.2855634778 7.7705775111
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.898197016948402
@@ 3 2 -7.808915633042043
@@ 3 3 -7.771137278969943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.693763 |
| 3 1 | 2 2 | 26 | | 0.587931 |
| 3 1 | 3 2 | 27 | | 0.314941 |
| 3 1 | 4 2 | 28 | | -0.198325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694743 |
| 3 1 | 2 2 | 26 | | -0.613252 |
| 3 1 | 3 2 | 27 | | -0.207986 |
| 3 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9945 %
Double Excitation Contribution (+/-): 0.0042 % / 2.0012 %
||T1||/||T2|| : 6.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.372803 |
| 3 1 | 3 2 | 27 | | 0.886260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028323
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= 0.285563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158504 4.313106
2 0.247785 6.742576
3 0.285563 7.770578
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 -7.771137279203129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.693763 |
| 3 1 | 2 2 | 26 | | 0.587931 |
| 3 1 | 3 2 | 27 | | 0.314941 |
| 3 1 | 4 2 | 28 | | -0.198325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032711 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694743 |
| 3 1 | 2 2 | 26 | | -0.613252 |
| 3 1 | 3 2 | 27 | | -0.207986 |
| 3 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044548 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9945 %
Double Excitation Contribution (+/-): 0.0042 % / 2.0012 %
||T1||/||T2|| : 6.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.372803 |
| 3 1 | 3 2 | 27 | | 0.886260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048139 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050938 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039713 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.047248 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039619 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033437 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.029182 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028323
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= 0.247785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158503 4.313092
2 0.247784 6.742557
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.808916345617562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.693765 |
| 3 1 | 2 2 | 26 | | 0.587930 |
| 3 1 | 3 2 | 27 | | 0.314940 |
| 3 1 | 4 2 | 28 | | -0.198324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8846 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1106 %
||T1||/||T2|| : 6.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.694741 |
| 3 1 | 2 2 | 26 | | -0.613254 |
| 3 1 | 3 2 | 27 | | -0.207987 |
| 3 1 | 4 2 | 28 | | 0.249582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038526 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044547 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036034 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.047289 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037398 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.031792 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.032560 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.035382 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029552 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.034934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029089
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158502 4.313059
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.898198733253829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.0073 % / 1.7255 %
||T1||/||T2|| : 7.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.693765 |
| 3 1 | 2 2 | 26 | | 0.587930 |
| 3 1 | 3 2 | 27 | | 0.314940 |
| 3 1 | 4 2 | 28 | | -0.198324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035137 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039562 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.032712 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030371 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.027964 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030333 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.027802 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030900 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026327
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.570648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965898930 8.0706215320
2 0.5440277650 14.8037485330
3 0.5699437714 15.5089589418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.760110863755256
@@ 4 2 -7.512672991833087
@@ 4 3 -7.486756985378446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1766 %
Double Excitation Contribution : 8.8234 %
||T1||/||T2|| : 3.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089031 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190973
Printed all double excitations greater than 0.059409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6026 %
Double Excitation Contribution : 42.3974 %
||T1||/||T2|| : 1.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.433836 |
| 4 1 | 3 2 | 14 | | 0.605771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152234 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178480 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152807 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178480 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197249 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181745 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152807 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181745 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9016
Printed all single excitations greater than 0.151793
Printed all double excitations greater than 0.130227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0820 %
Double Excitation Contribution : 23.9180 %
||T1||/||T2|| : 1.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.835713 |
| 4 1 | 3 2 | 14 | | -0.240346 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.126396 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126095 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.120144 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126095 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100663 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.109559 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.120144 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.109559 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104004 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103208 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110829 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.103128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.174450
Printed all double excitations greater than 0.097812
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= 0.569944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296590 8.070622
2 0.544028 14.803756
3 0.569944 15.508962
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 -7.486756862476277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1766 %
Double Excitation Contribution : 8.8234 %
||T1||/||T2|| : 3.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089031 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190973
Printed all double excitations greater than 0.059409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6029 %
Double Excitation Contribution : 42.3971 %
||T1||/||T2|| : 1.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.433841 |
| 4 1 | 3 2 | 14 | | 0.605769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152233 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178479 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152806 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178479 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197248 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181744 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152806 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181744 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9016
Printed all single excitations greater than 0.151793
Printed all double excitations greater than 0.130226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0817 %
Double Excitation Contribution : 23.9183 %
||T1||/||T2|| : 1.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.835710 |
| 4 1 | 3 2 | 14 | | -0.240349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.126397 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126096 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.120145 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126096 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100664 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.109560 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.120145 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.109560 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104005 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103208 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110829 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.103128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.174450
Printed all double excitations greater than 0.097813
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= 0.544028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296591 8.070639
2 0.544038 14.804019
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.512663045908607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1766 %
Double Excitation Contribution : 8.8234 %
||T1||/||T2|| : 3.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104370 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116455 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098111 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117253 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089032 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079843 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070984 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190973
Printed all double excitations greater than 0.059409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6029 %
Double Excitation Contribution : 42.3971 %
||T1||/||T2|| : 1.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.433841 |
| 4 1 | 3 2 | 14 | | 0.605770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.152233 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.178479 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.152806 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.178479 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197248 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.181744 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.152806 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.181744 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.138443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9016
Printed all single excitations greater than 0.151793
Printed all double excitations greater than 0.130226
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296597 8.070803
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.760104176973858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1819 %
Double Excitation Contribution : 8.8181 %
||T1||/||T2|| : 3.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.104307 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.116399 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098084 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117219 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089024 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079818 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.070977 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059391
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.576408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2964264622 8.0661743534
2 0.5570004116 15.1567522039
3 0.5763756986 15.6839805840
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.760274294568042
@@ 4 2 -7.499700345231613
@@ 4 3 -7.480325058180323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2016 %
||T1||/||T2|| : 6.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8007 %
Double Excitation Contribution (+/-): 0.0051 % / 2.1941 %
||T1||/||T2|| : 6.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.761731 |
| 4 1 | 3 2 | 14 | | -0.610036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8071 %
Double Excitation Contribution (+/-): 0.0047 % / 2.1883 %
||T1||/||T2|| : 6.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.615417 |
| 4 1 | 3 2 | 14 | | 0.769895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034248 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037927 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032552 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037233 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039608 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044066 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035817 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043785 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033295 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029720 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029617
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= 0.576376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296426 8.066174
2 0.557000 15.156752
3 0.576376 15.683981
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 -7.480325058868612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2016 %
||T1||/||T2|| : 6.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8007 %
Double Excitation Contribution (+/-): 0.0051 % / 2.1941 %
||T1||/||T2|| : 6.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.761731 |
| 4 1 | 3 2 | 14 | | -0.610036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8071 %
Double Excitation Contribution (+/-): 0.0047 % / 2.1883 %
||T1||/||T2|| : 6.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.615417 |
| 4 1 | 3 2 | 14 | | 0.769895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034248 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037927 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032552 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037233 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.039608 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044066 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.035817 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043785 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033295 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.029720 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029617
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= 0.557000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296426 8.066161
2 0.557000 15.156741
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 -7.499700754021382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2016 %
||T1||/||T2|| : 6.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8007 %
Double Excitation Contribution (+/-): 0.0051 % / 2.1941 %
||T1||/||T2|| : 6.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.761731 |
| 4 1 | 3 2 | 14 | | -0.610036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.041722 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.045662 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.039385 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043849 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032179 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.033988 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035863 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.031997 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034523 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296420 8.065988
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.760281148363179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2016 %
||T1||/||T2|| : 6.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.053239 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.059562 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049554 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060174 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041409 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.036381 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9865789547
Total MP2 energy: -8.0447156712
Total CC2 energy: -8.0448342103
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1451580 | 3.94995 | 31858.496 | 95.81 |
| ^1A1 | 2 | 0.2308878 | 6.28278 | 50674.018 | 95.62 |
| ^1A1 | 3 | 0.2470991 | 6.72391 | 54231.976 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1268762 | 3.45248 | 27846.107 | 99.47 |
| ^3A1 | 2 | 0.2153573 | 5.86017 | 47265.455 | 99.27 |
| ^3A1 | 3 | 0.2404111 | 6.54192 | 52764.142 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1812206 | 4.93126 | 39773.314 | 95.32 |
| ^1B1 | 2 | 0.2589371 | 7.04604 | 56830.127 | 95.48 |
| ^1B1 | 3 | 0.3058345 | 8.32218 | 67122.907 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1646536 | 4.48045 | 36137.297 | 99.41 |
| ^3B1 | 2 | 0.2531225 | 6.88781 | 55553.971 | 98.95 |
| ^3B1 | 3 | 0.2921914 | 7.95093 | 64128.599 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1812206 | 4.93126 | 39773.314 | 95.32 |
| ^1B2 | 2 | 0.2589371 | 7.04604 | 56830.127 | 95.48 |
| ^1B2 | 3 | 0.3058345 | 8.32218 | 67122.907 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1646536 | 4.48045 | 36137.297 | 99.41 |
| ^3B2 | 2 | 0.2531225 | 6.88781 | 55553.971 | 98.95 |
| ^3B2 | 3 | 0.2921914 | 7.95093 | 64128.599 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3036003 | 8.26138 | 66632.561 | 95.49 |
| ^1A2 | 2 | 0.5651183 | 15.37765 | 124029.138 | 94.87 |
| ^1A2 | 3 | 0.5863413 | 15.95516 | 128687.047 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3045554 | 8.28737 | 66842.173 | 99.10 |
| ^3A2 | 2 | 0.5657085 | 15.39371 | 124158.653 | 99.18 |
| ^3A2 | 3 | 0.5849344 | 15.91688 | 128378.267 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8996762191
2 ^1A1 -7.8139463916
3 ^1A1 -7.7977351433
1 ^3A1 -7.9179580112
2 ^3A1 -7.8294769516
3 ^3A1 -7.8044230870
1 ^1B1 -7.8636136558
2 ^1B1 -7.7858970958
3 ^1B1 -7.7389997404
1 ^3B1 -7.8801805683
2 ^3B1 -7.7917116916
3 ^3B1 -7.7526428095
1 ^1B2 -7.8636136558
2 ^1B2 -7.7858970958
3 ^1B2 -7.7389997404
1 ^3B2 -7.8801805683
2 ^3B2 -7.7917116916
3 ^3B2 -7.7526428095
1 ^1A2 -7.7412339194
2 ^1A2 -7.4797158693
3 ^1A2 -7.4584928753
1 ^3A2 -7.7402788577
2 ^3A2 -7.4791257553
3 ^3A2 -7.4598997823
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0448342103
Total CCSD energy: -8.0565682932
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1363446 | 3.71012 | 29924.170 | 90.89 |
| ^1A1 | 2 | 0.2241518 | 6.09948 | 49195.641 | 91.36 |
| ^1A1 | 3 | 0.2413138 | 6.56648 | 52962.259 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1230573 | 3.34856 | 27007.956 | 98.71 |
| ^3A1 | 2 | 0.2111908 | 5.74679 | 46351.027 | 98.35 |
| ^3A1 | 3 | 0.2356704 | 6.41292 | 51723.683 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1727310 | 4.70025 | 37910.082 | 90.63 |
| ^1B1 | 2 | 0.2526774 | 6.87570 | 55456.288 | 91.46 |
| ^1B1 | 3 | 0.2977598 | 8.10246 | 65350.729 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1585448 | 4.31422 | 34796.554 | 98.30 |
| ^3B1 | 2 | 0.2478060 | 6.74315 | 54387.138 | 97.91 |
| ^3B1 | 3 | 0.2855746 | 7.77088 | 62676.377 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1727310 | 4.70025 | 37910.082 | 90.63 |
| ^1B2 | 2 | 0.2526774 | 6.87570 | 55456.288 | 91.46 |
| ^1B2 | 3 | 0.2977598 | 8.10246 | 65350.729 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1585448 | 4.31422 | 34796.554 | 98.30 |
| ^3B2 | 2 | 0.2478060 | 6.74315 | 54387.138 | 97.91 |
| ^3B2 | 3 | 0.2855746 | 7.77088 | 62676.377 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2966165 | 8.07134 | 65099.789 | 91.28 |
| ^1A2 | 2 | 0.5456232 | 14.84716 | 119750.445 | 62.25 |
| ^1A2 | 3 | 0.5706479 | 15.52812 | 125242.733 | 77.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2964272 | 8.06620 | 65058.256 | 97.82 |
| ^3A2 | 2 | 0.5570348 | 15.15769 | 122255.006 | 97.84 |
| ^3A2 | 3 | 0.5764075 | 15.68485 | 126506.827 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9202237420
2 ^1A1 -7.8324164599
3 ^1A1 -7.8152544815
1 ^3A1 -7.9335109907
2 ^3A1 -7.8453774747
3 ^3A1 -7.8208978506
1 ^1B1 -7.8838372499
2 ^1B1 -7.8038908531
3 ^1B1 -7.7588084583
1 ^3B1 -7.8980235242
2 ^3B1 -7.8087622575
3 ^3B1 -7.7709937035
1 ^1B2 -7.8838372499
2 ^1B2 -7.8038908531
3 ^1B2 -7.7588084583
1 ^3B2 -7.8980235242
2 ^3B2 -7.8087622575
3 ^3B2 -7.7709937035
1 ^1A2 -7.7599518259
2 ^1A2 -7.5109451150
3 ^1A2 -7.4859204105
1 ^3A2 -7.7601410661
2 ^3A2 -7.4995334958
3 ^3A2 -7.4801607738
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0565682932
Total CC3 energy: -8.0567007568
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1360683 | 3.70261 | 29863.548 | 90.69 |
| ^1A1 | 2 | 0.2241310 | 6.09892 | 49191.076 | 91.27 |
| ^1A1 | 3 | 0.2412487 | 6.56471 | 52947.975 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1230330 | 3.34790 | 27002.630 | 98.69 |
| ^3A1 | 2 | 0.2112108 | 5.74734 | 46355.419 | 98.33 |
| ^3A1 | 3 | 0.2356554 | 6.41251 | 51720.388 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1725976 | 4.69662 | 37880.795 | 90.49 |
| ^1B1 | 2 | 0.2526086 | 6.87383 | 55441.173 | 91.35 |
| ^1B1 | 3 | 0.2977410 | 8.10194 | 65346.588 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1585020 | 4.31306 | 34787.173 | 98.27 |
| ^3B1 | 2 | 0.2477844 | 6.74256 | 54382.392 | 97.88 |
| ^3B1 | 3 | 0.2855635 | 7.77058 | 62673.938 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1725976 | 4.69662 | 37880.795 | 90.49 |
| ^1B2 | 2 | 0.2526086 | 6.87383 | 55441.173 | 91.35 |
| ^1B2 | 3 | 0.2977410 | 8.10194 | 65346.588 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1585020 | 4.31306 | 34787.173 | 98.27 |
| ^3B2 | 2 | 0.2477844 | 6.74256 | 54382.392 | 97.88 |
| ^3B2 | 3 | 0.2855635 | 7.77058 | 62673.938 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2965966 | 8.07080 | 65095.424 | 91.18 |
| ^1A2 | 2 | 0.5440377 | 14.80402 | 119402.475 | 57.60 |
| ^1A2 | 3 | 0.5699439 | 15.50896 | 125088.225 | 76.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2964196 | 8.06599 | 65056.584 | 97.79 |
| ^3A2 | 2 | 0.5570000 | 15.15674 | 122247.369 | 97.80 |
| ^3A2 | 3 | 0.5763757 | 15.68398 | 126499.843 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9206324199
2 ^1A1 -7.8325697198
3 ^1A1 -7.8154520305
1 ^3A1 -7.9336677222
2 ^3A1 -7.8454899233
3 ^3A1 -7.8210453259
1 ^1B1 -7.8841031520
2 ^1B1 -7.8040921818
3 ^1B1 -7.7589597926
1 ^3B1 -7.8981987333
2 ^3B1 -7.8089163456
3 ^3B1 -7.7711372792
1 ^1B2 -7.8841031520
2 ^1B2 -7.8040921818
3 ^1B2 -7.7589597926
1 ^3B2 -7.8981987333
2 ^3B2 -7.8089163456
3 ^3B2 -7.7711372792
1 ^1A2 -7.7601041770
2 ^1A2 -7.5126630459
3 ^1A2 -7.4867568625
1 ^3A2 -7.7602811484
2 ^3A2 -7.4997007540
3 ^3A2 -7.4803250589
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2855.460 724.822
Date and time (Linux) : Sat Jan 18 07:50:30 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 47 minutes 39 seconds
Total wall time used in DALTON: 12 minutes 6 seconds
Date and time (Linux) : Sat Jan 18 07:50:30 2020
Host name : nazare095.cluster
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