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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-22.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 07:31:55 2020
Host name : nazare094.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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
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 1.26 seconds
Total CPU time used in HERMIT: 1.40 seconds
Total wall time used in HERMIT: 0.36 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
-2.503074 -0.571649 -0.163485 -0.065792
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 07:31:55 2020
Host name : nazare094.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 0.76 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -7.91232419773 7.65D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.936852
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.94296330154 1.45D-01 -3.06D-02 2 0 0 0
Virial theorem: -V/T = 1.961299
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.94560492023 3.13D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.964718
@ MULPOP Li 0.31; H -0.31;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.94587482327 7.89D-03 -2.70D-04 2 0 0 0
Virial theorem: -V/T = 1.965202
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 5 -7.94590611842 1.85D-03 -3.13D-05 2 0 0 0
Virial theorem: -V/T = 1.965275
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.94590822422 3.18D-04 -2.11D-06 2 0 0 0
Virial theorem: -V/T = 1.965313
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.94590827936 3.04D-05 -5.51D-08 2 0 0 0
Virial theorem: -V/T = 1.965323
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.94590827968 3.02D-06 -3.17D-10 2 0 0 0
Virial theorem: -V/T = 1.965323
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.94590827968 4.49D-07 -3.17D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.945908279684 4.49D-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 -2.41855834 -0.32062059 0.00059045 0.05062872 0.05940499
0.14712355 0.17085034 0.18135833 0.20347657 0.35278930
0.38890217 0.43538550 0.46293306 0.50200185 0.51138216
0.67248989 0.79696772 0.88130457 0.98574315 1.00301691
1.10503277 1.22954736
2 B1 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
3 B2 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
4 A2 0.17085034 0.46293306 0.51138216 1.00301691 1.22954736
1.25156220 1.35435214 1.98623527 2.89079543 6.35879823
8.77463059
E(LUMO) : 0.00059045 au (symmetry 1)
- E(HOMO) : -0.32062059 au (symmetry 1)
------------------------------------------
gap : 0.32121104 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.162 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.945908279684
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.309544643320
@ Final gradient norm: 0.000000449252
Date and time (Linux) : Sat Jan 18 07:31:55 2020
Host name : nazare094.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 0.9991 -0.0154 0.0079 0.0407 -0.0378 0.0477 0.0000
2 Li :s 0.0088 0.2473 0.0759 0.0200 0.0387 0.1223 0.0000
3 Li :s 0.0000 0.0642 10.8347 21.0530 -31.3034 32.5124 0.0000
4 Li :s -0.0285 0.3631 -18.3915 -41.2137 51.5564 -59.1878 -0.0000
5 Li :s 0.0011 0.0127 2.6192 4.5735 -4.9330 4.1202 0.0000
6 Li :pz -0.0193 0.1083 -0.0387 0.0002 -0.0383 0.0215 0.0000
7 Li :pz -0.0229 0.1184 0.3256 -2.0326 -2.1412 -3.1067 -0.0000
8 Li :pz -0.0009 0.0505 0.1122 -1.1296 -1.7762 -1.1024 -0.0000
9 Li :pz 0.0002 0.0030 -0.5519 1.2109 1.1718 0.6158 0.0000
10 Li :dxx 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 0.4099
11 Li :dyy 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 -0.4099
12 Li :dzz -0.0074 0.0133 0.0359 -0.3167 -0.1732 -0.2310 -0.0000
13 Li :dxx -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 -1.8391
14 Li :dyy -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 1.8391
15 Li :dzz 0.0039 -0.0096 -0.0281 0.7558 0.0635 -0.2791 0.0000
16 Li :dxx 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 0.9102
17 Li :dyy 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 -0.9102
18 Li :dzz 0.0037 -0.0261 2.1072 4.2731 -5.8261 7.8136 0.0000
19 Li :fxxz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 0.0140
20 Li :fyyz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 -0.0140
22 Li :fxxz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 -0.0410
23 Li :fyyz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 0.0410
24 Li :fzzz 0.0016 -0.0008 -0.0249 0.1593 0.1551 0.4119 0.0000
25 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 0.1399
26 Li :g500 0.0007 0.0007 -0.0148 0.0027 0.0250 -0.1203 -0.0000
27 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 0.1404
28 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 -0.1399
29 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 -0.1404
30 Li :g500 -0.0009 0.0019 0.0113 -0.0677 -0.0382 0.0053 -0.0000
31 H :s 0.0368 0.8440 -0.1196 -0.0911 -0.1117 0.1512 0.0000
32 H :s -0.0029 -0.0323 0.0140 -0.0402 -0.0422 -0.0663 -0.0000
33 H :s 0.0255 -0.1665 -0.2608 1.5486 1.5692 3.0668 0.0000
34 H :s -0.0095 -0.0047 -0.3461 0.9545 1.2988 -1.9410 -0.0000
35 H :pz -0.0005 0.0027 0.0093 -0.0071 -0.0215 0.0803 0.0000
36 H :pz -0.0042 -0.0224 -0.0329 0.0248 0.0805 -0.3136 -0.0000
37 H :pz -0.0117 -0.0068 0.0836 -0.4097 -0.4305 -0.6573 -0.0000
41 H :dxx -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 -0.0012
42 H :dyy -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 0.0012
43 H :dzz 0.0012 0.0064 -0.0019 0.0112 0.0090 0.0251 0.0000
44 H :fxxz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 0.0000
45 H :fyyz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 -0.0000
46 H :fzzz 0.0000 0.0010 0.0036 -0.0034 -0.0089 0.0282 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0688 0.0033 0.1696 0.0891 -0.0154
2 Li :s 0.2878 0.0447 0.2015 0.3399 -0.2143
3 Li :s 57.2049 19.5242 39.1270 -50.5617 39.0484
4 Li :s -97.4676 -17.1552 -68.1179 90.7948 -63.6219
5 Li :s 6.4289 0.7096 2.9179 -4.6472 3.0324
6 Li :pz -0.0307 -0.1065 0.0954 0.0107 0.0035
7 Li :pz 1.0931 6.0201 -11.1807 -3.0382 3.4206
8 Li :pz 0.1364 4.9019 1.8238 1.7229 0.9668
9 Li :pz -0.1115 -1.3081 -0.0327 -0.2556 -0.2725
10 Li :dxx 0.0350 -0.1651 0.1717 0.0997 0.5000
11 Li :dyy 0.0350 -0.1651 0.1717 0.0997 0.5000
12 Li :dzz -0.0437 0.5862 -2.4389 -1.5564 -0.2085
13 Li :dxx -0.3563 -0.0246 1.7905 0.0725 -2.8816
14 Li :dyy -0.3563 -0.0246 1.7905 0.0725 -2.8816
15 Li :dzz 0.9184 -0.9331 4.8637 5.1060 2.4946
16 Li :dxx 11.5072 1.8555 8.7754 -10.9230 8.3780
17 Li :dyy 11.5072 1.8555 8.7754 -10.9230 8.3780
18 Li :dzz 10.5900 3.6684 11.0213 -10.7189 7.1398
19 Li :fxxz -0.0729 -0.1948 0.7556 0.2011 -0.1673
20 Li :fyyz -0.0729 -0.1948 0.7556 0.2011 -0.1673
21 Li :fzzz 0.0136 -0.0445 -0.0984 -0.0646 0.0114
22 Li :fxxz -0.2171 -0.5462 1.8487 0.5888 -0.4191
23 Li :fyyz -0.2171 -0.5462 1.8487 0.5888 -0.4191
24 Li :fzzz -0.2011 -0.2883 1.9141 0.5783 -0.4472
25 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
26 Li :g500 0.0698 -0.0709 0.0329 0.0482 0.3896
27 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
28 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
29 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
30 Li :g500 -0.0304 0.1343 -0.5075 -0.4558 -0.1478
31 H :s 0.0055 -0.3037 -0.2049 0.2312 0.2353
32 H :s 0.0297 0.1446 -0.2677 -0.1158 0.0374
33 H :s -1.4390 -3.7553 13.6908 4.4248 -2.8632
34 H :s 1.3537 -8.6359 -18.3104 -8.6564 0.0865
35 H :pz -0.0250 0.1066 0.2438 0.0032 -0.0683
36 H :pz 0.0939 -0.3857 -0.9570 -0.0244 0.2776
37 H :pz 0.2835 1.2228 -2.7843 -0.8905 0.6709
40 H :dzz 0.0010 0.0014 -0.0108 0.0001 0.0037
41 H :dxx 0.0107 0.0254 -0.1006 -0.0241 0.0216
42 H :dyy 0.0107 0.0254 -0.1006 -0.0241 0.0216
43 H :dzz -0.0052 -0.0325 0.0593 0.0005 -0.0239
44 H :fxxz -0.0091 0.0387 0.0912 0.0039 -0.0240
45 H :fyyz -0.0091 0.0387 0.0912 0.0039 -0.0240
46 H :fzzz -0.0084 0.0415 0.0857 -0.0002 -0.0247
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
2 Li :px 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 -0.0000
3 Li :px -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
4 Li :px 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
5 Li :dxz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
6 Li :dxz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
7 Li :dxz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
8 Li :fxxx -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
9 Li :fxyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
10 Li :fxzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
11 Li :fxxx 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
12 Li :fxyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
13 Li :fxzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
17 H :px -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 0.0000
18 H :px 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 -0.0000
19 H :px 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 0.0000
21 H :dxz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
22 H :fxxx -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
23 H :fxyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
24 H :fxzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
Orbital 8 9 10
1 Li :px 0.3309 0.0378 -0.0367
2 Li :px -0.0353 -0.1465 -2.4079
3 Li :px 2.3524 0.0650 -0.0195
4 Li :px -0.6349 -0.0136 0.0027
5 Li :dxz -0.0290 3.0383 -0.8055
6 Li :dxz 0.1178 -11.6101 0.9864
7 Li :dxz 0.0116 1.4532 -0.1251
8 Li :fxxx 0.1573 0.0124 0.0047
9 Li :fxyy 0.1573 0.0124 0.0047
10 Li :fxzz 0.2379 -0.0901 -0.0651
11 Li :fxxx -0.4872 -0.0028 0.2908
12 Li :fxyy -0.4872 -0.0028 0.2908
13 Li :fxzz -0.5335 -0.0252 -0.4044
14 Li :g500 -0.0272 1.0530 -0.3160
15 Li :g500 -0.0272 1.0530 -0.3160
16 Li :g500 -0.0025 1.0847 -0.2261
17 H :px 0.0798 0.1808 1.1573
18 H :px -0.2848 -0.6255 -4.3154
19 H :px -0.0460 0.3991 3.9008
20 H :dxz -0.0066 0.0018 0.0117
21 H :dxz 0.0296 -0.0403 -0.0644
22 H :fxxx 0.0289 0.0647 0.4255
23 H :fxyy 0.0289 0.0647 0.4255
24 H :fxzz 0.0321 0.0709 0.4282
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
2 Li :py 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 0.0000
3 Li :py -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
4 Li :py 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
5 Li :dyz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
6 Li :dyz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
7 Li :dyz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
8 Li :fxxy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
9 Li :fyyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
10 Li :fyzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
11 Li :fxxy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
12 Li :fyyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
13 Li :fyzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
17 H :py -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 -0.0000
18 H :py 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 0.0000
19 H :py 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 -0.0000
21 H :dyz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
22 H :fxxy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
23 H :fyyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
24 H :fyzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
Orbital 8 9 10
1 Li :py 0.3309 0.0378 -0.0367
2 Li :py -0.0353 -0.1465 -2.4079
3 Li :py 2.3524 0.0650 -0.0195
4 Li :py -0.6349 -0.0136 0.0027
5 Li :dyz -0.0290 3.0383 -0.8055
6 Li :dyz 0.1178 -11.6101 0.9864
7 Li :dyz 0.0116 1.4532 -0.1251
8 Li :fxxy 0.1573 0.0124 0.0047
9 Li :fyyy 0.1573 0.0124 0.0047
10 Li :fyzz 0.2379 -0.0901 -0.0651
11 Li :fxxy -0.4872 -0.0028 0.2908
12 Li :fyyy -0.4872 -0.0028 0.2908
13 Li :fyzz -0.5335 -0.0252 -0.4044
14 Li :g500 -0.0272 1.0530 -0.3160
15 Li :g500 -0.0272 1.0530 -0.3160
16 Li :g500 -0.0025 1.0847 -0.2261
17 H :py 0.0798 0.1808 1.1573
18 H :py -0.2848 -0.6255 -4.3154
19 H :py -0.0460 0.3991 3.9008
20 H :dyz -0.0066 0.0018 0.0117
21 H :dyz 0.0296 -0.0403 -0.0644
22 H :fxxy 0.0289 0.0647 0.4255
23 H :fyyy 0.0289 0.0647 0.4255
24 H :fyzz 0.0321 0.0709 0.4282
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8198 -1.6718 -0.8685 3.0839 -0.0160 0.0000 0.2696
2 Li :dxy 3.6783 7.7377 4.0309 -11.4947 0.2371 -0.0000 -0.8735
3 Li :dxy -1.8204 -1.6362 -0.7831 1.4367 -0.0303 0.0000 0.0918
4 Li :fxyz -0.0279 0.1789 -0.3933 -0.1417 -0.1055 -0.0000 1.6404
5 Li :fxyz 0.0819 -0.6195 1.1402 0.0811 0.1529 0.0000 -1.0258
6 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 0.2887 0.0680
7 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 -0.2887 0.0680
8 Li :g500 -0.2808 -0.5676 -0.3434 1.0827 0.6767 0.0000 0.1936
9 H :dxy -0.0006 0.0013 -0.0041 0.0018 0.0278 0.0000 0.0163
10 H :dxy 0.0024 -0.0120 0.0380 -0.0017 -0.1909 0.0000 -0.1083
11 H :fxyz -0.0000 0.0050 -0.0080 -0.0037 0.0130 -0.0000 0.0203
Orbital 8 9 10
1 Li :dxy -0.8174 0.4374 0.1177
2 Li :dxy 9.8929 -0.3676 0.6361
3 Li :dxy -0.9545 0.0277 -0.0548
4 Li :fxyz -0.0079 0.8109 0.2645
5 Li :fxyz -0.0037 -0.2348 -0.1663
6 Li :g500 -1.0926 -0.0122 -0.0827
7 Li :g500 -1.0926 -0.0122 -0.0827
8 Li :g500 -1.1008 0.3959 -0.0497
9 H :dxy -0.0031 0.1629 -0.0779
10 H :dxy 0.0243 -1.5223 -0.1088
11 H :fxyz 0.0068 -0.0029 1.0218
Total CPU time used in SIRIUS : 1.22 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 18 07:31:55 2020
Host name : nazare094.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 : -8.0064864790472328
Iter. 1: Coupled cluster CC2 energy : -8.0064834445737691
Iter. 2: Coupled cluster CC2 energy : -8.0065839494727964
Iter. 3: Coupled cluster CC2 energy : -8.0065864544989598
Iter. 4: Coupled cluster CC2 energy : -8.0065839238625820
Iter. 5: Coupled cluster CC2 energy : -8.0065841354344585
Iter. 6: Coupled cluster CC2 energy : -8.0065841876683397
Iter. 7: Coupled cluster CC2 energy : -8.0065841703078640
Iter. 8: Coupled cluster CC2 energy : -8.0065841741300883
CC2 energy converged to within 0.10D-07 is -8.006584174130
Final 2-norm of the CC vector function: 4.46159582D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total MP2 energy: -8.0064864790
Total CC2 energy: -8.0065841741
+--------------------------------------------+
! 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 0.1555537266 4.2328322198
2 0.2421944695 6.5904467625
3 0.2589663139 7.0468318662
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.851030447531664
@@ 1 2 -7.764389704652396
@@ 1 3 -7.747617860184850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2915 %
Double Excitation Contribution : 3.7085 %
||T1||/||T2|| : 5.0956
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 | | 0.821585 |
| 1 1 | 3 2 | 47 | | 0.484054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.063683 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.087847 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059524 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.062081 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044630 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7670 %
Double Excitation Contribution : 4.2330 %
||T1||/||T2|| : 4.7565
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 | | 0.204569 |
| 1 1 | 2 2 | 46 | | 0.899130 |
| 1 1 | 6 2 | 50 | | -0.213838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081506 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.057991 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.046831 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075967 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.085589 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060921 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.044691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0413 %
Double Excitation Contribution : 3.9587 %
||T1||/||T2|| : 4.9255
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 | | -0.489349 |
| 1 1 | 2 2 | 46 | | 0.274146 |
| 1 1 | 3 2 | 47 | | 0.757380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050243 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.047532 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041058 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.040990 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.061267 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.052620 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061990 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.070750 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039793
--------------------------
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 0.1378796497 3.7518961220
2 0.2261351368 6.1534500898
3 0.2543853769 6.9221782270
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868704524455840
@@ 1 2 -7.780449037368366
@@ 1 3 -7.752198797274817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.0089 % / 0.5074 %
||T1||/||T2|| : 13.8807
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 | | 0.781960 |
| 1 1 | 3 2 | 47 | | 0.517029 |
| 1 1 | 7 2 | 51 | | 0.200023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017285 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025886 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.023953 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021438 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018435 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.014918 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.017104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2618 %
Double Excitation Contribution (+/-): 0.0041 % / 0.7341 %
||T1||/||T2|| : 11.5961
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 | | 0.856551 |
| 1 1 | 4 2 | 48 | | -0.278409 |
| 1 1 | 6 2 | 50 | | -0.214690 |
| 1 1 | 7 2 | 51 | | 0.284508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034906 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025957 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026944 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031533 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027790 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.021637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8736 %
Double Excitation Contribution (+/-): 0.0060 % / 1.1203 %
||T1||/||T2|| : 9.3692
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 | | -0.590856 |
| 1 1 | 3 2 | 47 | | 0.719780 |
| 1 1 | 6 2 | 50 | | 0.249375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053332 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.030421 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034667 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022312 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024686 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.027494 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024901 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021226
*******************************************************************************
--------------------------
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 0.1927612741 5.2453010914
2 0.2717486969 7.3946581995
3 0.3192228522 8.6864956792
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.813822899992413
@@ 2 2 -7.734835477246254
@@ 2 3 -7.687361321951500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6406 %
Double Excitation Contribution : 4.3594 %
||T1||/||T2|| : 4.6839
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 | | 0.746103 |
| 2 1 | 2 2 | 26 | | -0.576154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064144 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.042913 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.053451 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064204 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060557 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046928 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048628 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.042235 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
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 | | 0.620318 |
| 2 1 | 2 2 | 26 | | 0.702045 |
| 2 1 | 4 2 | 28 | | 0.264380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057400 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.051797 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057169 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061016 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045613 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.053256 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.052620 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054161 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056036 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9293 %
Double Excitation Contribution : 4.0707 %
||T1||/||T2|| : 4.8544
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 | | 0.948630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060681 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.055663 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.053191 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.072680 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086319 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061241 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
*******************************************************************************
--------------------------
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 0.1719293115 4.6784345510
2 0.2640902474 7.1862611882
3 0.3089183349 8.4060954999
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.834654862671751
@@ 2 2 -7.742493926727381
@@ 2 3 -7.697665839250031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4578 %
Double Excitation Contribution (+/-): 0.0067 % / 0.5355 %
||T1||/||T2|| : 13.5441
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 | | 0.644348 |
| 2 1 | 2 2 | 26 | | -0.626211 |
| 2 1 | 3 2 | 27 | | 0.311626 |
| 2 1 | 4 2 | 28 | | -0.257777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019341 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015135 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017144 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020931 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023014 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017984 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015236 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9477 %
Double Excitation Contribution (+/-): 0.0054 % / 1.0469 %
||T1||/||T2|| : 9.6970
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 | | 0.750471 |
| 2 1 | 2 2 | 26 | | 0.541525 |
| 2 1 | 3 2 | 27 | | -0.202637 |
| 2 1 | 4 2 | 28 | | 0.273898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032915 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.024698 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029701 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.034251 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037308 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028187 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1557 %
Double Excitation Contribution (+/-): 0.0053 % / 0.8390 %
||T1||/||T2|| : 10.8371
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 | | 0.401268 |
| 2 1 | 3 2 | 27 | | 0.885441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019358 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020205 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030952 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.019381 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.026705 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029240 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029604 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018377
*******************************************************************************
--------------------------
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 0.1927612741 5.2453010914
2 0.2717486969 7.3946581995
3 0.3192228522 8.6864956792
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.813822899992413
@@ 3 2 -7.734835477246254
@@ 3 3 -7.687361321951499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6406 %
Double Excitation Contribution : 4.3594 %
||T1||/||T2|| : 4.6839
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 | | 0.746103 |
| 3 1 | 2 2 | 26 | | -0.576154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064144 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.042913 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.053451 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064204 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060557 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046928 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048628 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.042235 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
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 | | 0.620318 |
| 3 1 | 2 2 | 26 | | 0.702045 |
| 3 1 | 4 2 | 28 | | 0.264380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057400 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.051797 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057169 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061016 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045613 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.053256 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.052620 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054161 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056036 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9293 %
Double Excitation Contribution : 4.0707 %
||T1||/||T2|| : 4.8544
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 | | 0.948630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060681 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.055663 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.053191 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.072680 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086319 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061241 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
*******************************************************************************
--------------------------
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 0.1719293115 4.6784345510
2 0.2640902474 7.1862611882
3 0.3089183349 8.4060954999
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.834654862671749
@@ 3 2 -7.742493926727382
@@ 3 3 -7.697665839250032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4578 %
Double Excitation Contribution (+/-): 0.0067 % / 0.5355 %
||T1||/||T2|| : 13.5441
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 | | 0.644348 |
| 3 1 | 2 2 | 26 | | -0.626211 |
| 3 1 | 3 2 | 27 | | 0.311626 |
| 3 1 | 4 2 | 28 | | -0.257777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019341 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015135 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017144 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020931 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023014 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017984 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015236 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9477 %
Double Excitation Contribution (+/-): 0.0054 % / 1.0469 %
||T1||/||T2|| : 9.6970
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 | | 0.750471 |
| 3 1 | 2 2 | 26 | | 0.541525 |
| 3 1 | 3 2 | 27 | | -0.202637 |
| 3 1 | 4 2 | 28 | | 0.273898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032915 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.024698 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029701 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.034251 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037308 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028187 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1557 %
Double Excitation Contribution (+/-): 0.0053 % / 0.8390 %
||T1||/||T2|| : 10.8371
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 | | 0.401268 |
| 3 1 | 3 2 | 27 | | 0.885441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019358 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020205 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030952 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.019381 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.026705 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029240 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029604 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018377
*******************************************************************************
--------------------------
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 0.3164007611 8.6097026759
2 0.5761581349 15.6780603743
3 0.5988832109 16.2964411499
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690183412983666
@@ 4 2 -7.430426039237244
@@ 4 3 -7.407700963185811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6335 %
Double Excitation Contribution : 4.3665 %
||T1||/||T2|| : 4.6799
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 | | 0.967034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.076469 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.053809 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.064829 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.081839 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.076656 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.061074 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043777 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.045351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1812 %
Double Excitation Contribution : 4.8188 %
||T1||/||T2|| : 4.4443
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 | | 0.798434 |
| 4 1 | 3 2 | 14 | | 0.535119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044530 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.058182 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052741 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.059133 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056895 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.044078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7414 %
Double Excitation Contribution : 4.2586 %
||T1||/||T2|| : 4.7415
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 | | -0.551667 |
| 4 1 | 3 2 | 14 | | 0.804143 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.041806 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.045803 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.041590 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.041909 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046361 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.054583 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059430 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.045632 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | 3504 | -0.041489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041273
*******************************************************************************
--------------------------
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 0.3172407515 8.6325599748
2 0.5757803209 15.6677795320
3 0.5977867681 16.2666054221
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.689343422677185
@@ 4 2 -7.430803853251546
@@ 4 3 -7.408797406040012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1119 %
Double Excitation Contribution (+/-): 0.0050 % / 0.8831 %
||T1||/||T2|| : 10.5643
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 | | 0.983421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034077 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.025088 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.029787 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.035629 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038208 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029435 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022157 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.022467 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.019671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7815 %
||T1||/||T2|| : 11.2274
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 | | 0.747462 |
| 4 1 | 3 2 | 14 | | 0.634426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024586 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.021349 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025924 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025037 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019572 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018098 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2000 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7944 %
||T1||/||T2|| : 11.1354
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 | | -0.644600 |
| 4 1 | 3 2 | 14 | | 0.755106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.023185 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020253 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024273 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.023880 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018503 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022053 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019642 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.022345 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023899 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017889
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 : -8.0065841741300883
Iter. 1: Coupled cluster CCSD energy : -8.0151237222753391
Iter. 2: Coupled cluster CCSD energy : -8.0183225601765962
Iter. 3: Coupled cluster CCSD energy : -8.0183097944957691
Iter. 4: Coupled cluster CCSD energy : -8.0182809823073260
Iter. 5: Coupled cluster CCSD energy : -8.0183053526973946
Iter. 6: Coupled cluster CCSD energy : -8.0183123315382137
Iter. 7: Coupled cluster CCSD energy : -8.0183110818812064
Iter. 8: Coupled cluster CCSD energy : -8.0183113136254391
Iter. 9: Coupled cluster CCSD energy : -8.0183113097786372
CCSD energy converged to within 0.10D-07 is -8.018311309779
Final 2-norm of the CC vector function: 9.15428948D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total RSTAR energy: -8.0065841741
Total CCSD energy: -8.0183113098
+--------------------------------------------+
! 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 0.1472621992 4.0072082821
2 0.2354817860 6.4077853541
3 0.2537016054 6.9035718599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871049110575319
@@ 1 2 -7.782829523750745
@@ 1 3 -7.764609704354670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8700 %
Double Excitation Contribution : 8.1300 %
||T1||/||T2|| : 3.3616
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 | | 0.796874 |
| 1 1 | 3 2 | 47 | | 0.479904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074982 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.115471 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082732 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098191 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064026 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069068 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060335 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062286 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.057355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7857 %
Double Excitation Contribution : 8.2143 %
||T1||/||T2|| : 3.3427
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 | | 0.886525 |
| 1 1 | 6 2 | 50 | | -0.212365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095671 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060452 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070724 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097820 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.120856 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087641 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060831 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079361 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.191610
Printed all double excitations greater than 0.057321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7089 %
Double Excitation Contribution : 7.2911 %
||T1||/||T2|| : 3.5659
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 | | -0.504289 |
| 1 1 | 2 2 | 46 | | 0.230555 |
| 1 1 | 3 2 | 47 | | 0.738371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067844 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.065903 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076116 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.102564 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.062965 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061990 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.059600 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054004
--------------------------
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 0.1345252337 3.6606178195
2 0.2218254346 6.0361771275
3 0.2497591255 6.7962915252
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883786076101039
@@ 1 2 -7.796485875212829
@@ 1 3 -7.768552184231827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.0115 % / 1.1742 %
||T1||/||T2|| : 9.1291
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 | | 0.786063 |
| 1 1 | 3 2 | 47 | | 0.516761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022737 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034078 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.036785 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032038 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027761 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026817 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4065 %
Double Excitation Contribution (+/-): 0.0043 % / 1.5893 %
||T1||/||T2|| : 7.8583
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 | | 0.864956 |
| 1 1 | 4 2 | 48 | | -0.272358 |
| 1 1 | 6 2 | 50 | | -0.217291 |
| 1 1 | 7 2 | 51 | | 0.277078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043185 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038715 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034283 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045727 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037687 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029499 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.036858 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026570 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.028995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9962 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9972 %
||T1||/||T2|| : 6.9932
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 | | -0.587358 |
| 1 1 | 3 2 | 47 | | 0.719486 |
| 1 1 | 6 2 | 50 | | 0.245728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061114 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033833 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047287 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029586 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029189 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033357 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034357 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028311
*******************************************************************************
--------------------------
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 0.1846473754 5.0245106752
2 0.2659507526 7.2368881102
3 0.3112382396 8.4692233195
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.833663934385179
@@ 2 2 -7.752360557168343
@@ 2 3 -7.707073070143739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3744 %
Double Excitation Contribution : 8.6256 %
||T1||/||T2|| : 3.2548
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 | | 0.717551 |
| 2 1 | 2 2 | 26 | | -0.572058 |
| 2 1 | 3 2 | 27 | | 0.200068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072627 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068361 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076089 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.088329 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064569 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060232 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061990 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063491 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0170 %
Double Excitation Contribution : 7.9830 %
||T1||/||T2|| : 3.3951
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 | | 0.625112 |
| 2 1 | 2 2 | 26 | | 0.672318 |
| 2 1 | 4 2 | 28 | | 0.262032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059221 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063850 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081753 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062567 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058313 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065190 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065535 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068401 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.079301 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057432 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7295 %
Double Excitation Contribution : 8.2705 %
||T1||/||T2|| : 3.3303
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 | | 0.922887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083459 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.066790 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080518 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095896 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124119 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088874 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065462 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086683 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060612 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.066888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
*******************************************************************************
--------------------------
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 0.1666586292 4.5350119910
2 0.2592699933 7.0550954010
3 0.3020645480 8.2195944725
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851652680579388
@@ 2 2 -7.759041316509100
@@ 2 3 -7.716246761756000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.0086 % / 1.4877 %
||T1||/||T2|| : 8.1136
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 | | 0.646087 |
| 2 1 | 2 2 | 26 | | -0.624564 |
| 2 1 | 3 2 | 27 | | 0.303938 |
| 2 1 | 4 2 | 28 | | -0.252745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027977 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026681 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029977 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036480 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027208 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.024895 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026226 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0385 %
Double Excitation Contribution (+/-): 0.0060 % / 1.9555 %
||T1||/||T2|| : 7.0697
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 | | 0.740657 |
| 2 1 | 2 2 | 26 | | 0.548923 |
| 2 1 | 4 2 | 28 | | 0.279459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036092 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035463 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038970 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049272 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037153 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028882 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034828 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0785 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9157 %
||T1||/||T2|| : 7.1445
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 | | 0.377086 |
| 2 1 | 3 2 | 27 | | 0.889469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042735 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040098 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041071 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049460 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039197 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031270 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035055 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
*******************************************************************************
--------------------------
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 0.1846473754 5.0245106752
2 0.2659507526 7.2368881102
3 0.3112382396 8.4692233195
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.833663934385182
@@ 3 2 -7.752360557168343
@@ 3 3 -7.707073070143757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3744 %
Double Excitation Contribution : 8.6256 %
||T1||/||T2|| : 3.2548
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 | | 0.717551 |
| 3 1 | 2 2 | 26 | | -0.572058 |
| 3 1 | 3 2 | 27 | | 0.200068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072627 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068361 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076089 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.088329 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064569 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060232 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061990 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063491 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0170 %
Double Excitation Contribution : 7.9830 %
||T1||/||T2|| : 3.3951
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 | | 0.625112 |
| 3 1 | 2 2 | 26 | | 0.672318 |
| 3 1 | 4 2 | 28 | | 0.262032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059221 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063850 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081753 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062567 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058313 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065190 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065535 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068401 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.079301 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057432 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7295 %
Double Excitation Contribution : 8.2705 %
||T1||/||T2|| : 3.3303
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 | | 0.922887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083459 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.066790 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080518 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095896 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124119 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088874 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065462 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086683 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060612 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.066888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
*******************************************************************************
--------------------------
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 0.1666586292 4.5350119910
2 0.2592699933 7.0550954010
3 0.3020645480 8.2195944725
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851652680579387
@@ 3 2 -7.759041316509101
@@ 3 3 -7.716246761756015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.0086 % / 1.4877 %
||T1||/||T2|| : 8.1136
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 | | 0.646087 |
| 3 1 | 2 2 | 26 | | -0.624564 |
| 3 1 | 3 2 | 27 | | 0.303938 |
| 3 1 | 4 2 | 28 | | -0.252745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027977 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026681 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029977 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036480 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027208 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.024895 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026226 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0385 %
Double Excitation Contribution (+/-): 0.0060 % / 1.9555 %
||T1||/||T2|| : 7.0697
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 | | 0.740657 |
| 3 1 | 2 2 | 26 | | 0.548923 |
| 3 1 | 4 2 | 28 | | 0.279459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036092 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035463 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038970 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049272 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037153 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028882 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034828 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0785 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9157 %
||T1||/||T2|| : 7.1445
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 | | 0.377086 |
| 3 1 | 3 2 | 27 | | 0.889469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042735 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040098 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041071 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049460 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039197 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031270 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035055 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
*******************************************************************************
--------------------------
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 0.3095870505 8.4242921767
2 0.5578554585 15.1800192143
3 0.5863992917 15.9567364262
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708724259309542
@@ 4 2 -7.460455851299225
@@ 4 3 -7.431912018103731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7687 %
Double Excitation Contribution : 8.2313 %
||T1||/||T2|| : 3.3390
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 | | 0.946635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090852 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.062521 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.086108 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097177 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115787 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086009 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073004 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080072 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5185 %
Double Excitation Contribution : 28.4815 %
||T1||/||T2|| : 1.5846
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 | | 0.549989 |
| 4 1 | 3 2 | 14 | | 0.618524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.124590 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.124590 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.173075 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.134479 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.134479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8844
Printed all single excitations greater than 0.169137
Printed all double excitations greater than 0.106736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8042 %
Double Excitation Contribution : 15.1958 %
||T1||/||T2|| : 2.3624
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 | | -0.775365 |
| 4 1 | 3 2 | 14 | | 0.492741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.079358 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.082534 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.082534 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.078882 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.081229 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084665 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.094382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.184178
Printed all double excitations greater than 0.077964
*******************************************************************************
--------------------------
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 0.3093882646 8.4188829390
2 0.5678430628 15.4517957525
3 0.5891544965 16.0317093630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708923045143188
@@ 4 2 -7.450468246990792
@@ 4 3 -7.429156813288830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9573 %
Double Excitation Contribution (+/-): 0.0053 % / 2.0374 %
||T1||/||T2|| : 6.9250
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 | | 0.977298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046130 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031782 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043910 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048974 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059401 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044007 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037631 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041010 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029514 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0546 %
Double Excitation Contribution (+/-): 0.0065 % / 1.9389 %
||T1||/||T2|| : 7.0996
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 | | 0.751129 |
| 4 1 | 3 2 | 14 | | 0.620255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035050 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033152 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037149 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042354 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030790 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029843 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028113 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029391 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028719 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9567 %
Double Excitation Contribution (+/-): 0.0062 % / 2.0370 %
||T1||/||T2|| : 6.9239
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 | | -0.629635 |
| 4 1 | 3 2 | 14 | | 0.759249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029941 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032338 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037132 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034474 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032643 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035506 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044044 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032867 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028589
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 : -8.0183113097786372
Iter. 1: Coupled cluster CC3 energy : -8.0184565509671142
Iter. 2: Coupled cluster CC3 energy : -8.0184802575381831
Iter. 3: Coupled cluster CC3 energy : -8.0184882104966224
Iter. 4: Coupled cluster CC3 energy : -8.0184897523170591
Iter. 5: Coupled cluster CC3 energy : -8.0184897856743707
Iter. 6: Coupled cluster CC3 energy : -8.0184896861090351
Iter. 7: Coupled cluster CC3 energy : -8.0184896886118029
CC3 energy converged to within 0.10D-07 is -8.018489688612
Final 2-norm of the CC vector function: 1.65649586D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9459082797
Total RSTAR energy: -8.0183113098
Total CC3 energy: -8.0184896886
+--------------------------------------------+
! 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= 0.253702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1469263351 3.9980689557
2 0.2353395043 6.4039136726
3 0.2535530939 6.8995306566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871563353484110
@@ 1 2 -7.783150184264779
@@ 1 3 -7.764936594681633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6495 %
Double Excitation Contribution : 8.3505 %
||T1||/||T2|| : 3.3129
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 | | 0.795487 |
| 1 1 | 3 2 | 47 | | 0.479820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6572 %
Double Excitation Contribution : 8.3428 %
||T1||/||T2|| : 3.3146
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 | | 0.885926 |
| 1 1 | 6 2 | 50 | | -0.212345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5747 %
Double Excitation Contribution : 7.4253 %
||T1||/||T2|| : 3.5309
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 | | -0.505239 |
| 1 1 | 2 2 | 46 | | 0.229590 |
| 1 1 | 3 2 | 47 | | 0.737153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068527 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.066952 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076875 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.103803 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063199 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.062797 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.060109 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.056133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054499
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= 0.253553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146926 3.998069
2 0.235340 6.403914
3 0.253553 6.899531
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 -7.764936590563019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6495 %
Double Excitation Contribution : 8.3505 %
||T1||/||T2|| : 3.3129
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 | | 0.795487 |
| 1 1 | 3 2 | 47 | | 0.479820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6572 %
Double Excitation Contribution : 8.3428 %
||T1||/||T2|| : 3.3146
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 | | 0.885926 |
| 1 1 | 6 2 | 50 | | -0.212345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5747 %
Double Excitation Contribution : 7.4253 %
||T1||/||T2|| : 3.5309
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 | | -0.505239 |
| 1 1 | 2 2 | 46 | | 0.229590 |
| 1 1 | 3 2 | 47 | | 0.737153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068527 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.066952 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076875 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.103803 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063199 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.062797 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.060109 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.056133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054499
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= 0.235340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146928 3.998101
2 0.235340 6.403929
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.783149617874328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6495 %
Double Excitation Contribution : 8.3505 %
||T1||/||T2|| : 3.3129
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 | | 0.795487 |
| 1 1 | 3 2 | 47 | | 0.479820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6572 %
Double Excitation Contribution : 8.3428 %
||T1||/||T2|| : 3.3146
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 | | 0.885926 |
| 1 1 | 6 2 | 50 | | -0.212345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057768
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146933 3.998251
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.871556681603924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6495 %
Double Excitation Contribution : 8.3505 %
||T1||/||T2|| : 3.3129
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 | | 0.795487 |
| 1 1 | 3 2 | 47 | | 0.479820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057794
--------------------------
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= 0.249759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345132430 3.6602915369
2 0.2217666738 6.0345781662
3 0.2496588100 6.7935618002
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883976445602498
@@ 1 2 -7.796723014793167
@@ 1 3 -7.768830878616027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7869 %
Double Excitation Contribution (+/-): 0.0121 % / 1.2010 %
||T1||/||T2|| : 9.0242
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 | | 0.786030 |
| 1 1 | 3 2 | 47 | | 0.516758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3754 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6201 %
||T1||/||T2|| : 7.7816
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 | | 0.865031 |
| 1 1 | 4 2 | 48 | | -0.272297 |
| 1 1 | 6 2 | 50 | | -0.217343 |
| 1 1 | 7 2 | 51 | | 0.276957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9570 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0360 %
||T1||/||T2|| : 6.9244
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 | | -0.587311 |
| 1 1 | 3 2 | 47 | | 0.719379 |
| 1 1 | 6 2 | 50 | | 0.245404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062055 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034073 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047817 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029655 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029438 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033741 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034672 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.249659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134513 3.660291
2 0.221767 6.034578
3 0.249659 6.793562
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 -7.768830881375018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7869 %
Double Excitation Contribution (+/-): 0.0121 % / 1.2010 %
||T1||/||T2|| : 9.0242
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 | | 0.786030 |
| 1 1 | 3 2 | 47 | | 0.516758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3754 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6201 %
||T1||/||T2|| : 7.7816
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 | | 0.865031 |
| 1 1 | 4 2 | 48 | | -0.272297 |
| 1 1 | 6 2 | 50 | | -0.217343 |
| 1 1 | 7 2 | 51 | | 0.276957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9570 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0360 %
||T1||/||T2|| : 6.9244
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 | | -0.587311 |
| 1 1 | 3 2 | 47 | | 0.719379 |
| 1 1 | 6 2 | 50 | | 0.245404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062055 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034073 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047817 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029655 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029438 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033741 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034672 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
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= 0.221767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134512 3.660266
2 0.221766 6.034564
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.796723520512623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7869 %
Double Excitation Contribution (+/-): 0.0121 % / 1.2010 %
||T1||/||T2|| : 9.0242
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 | | 0.786030 |
| 1 1 | 3 2 | 47 | | 0.516758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3754 %
Double Excitation Contribution (+/-): 0.0045 % / 1.6201 %
||T1||/||T2|| : 7.7816
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 | | 0.865032 |
| 1 1 | 4 2 | 48 | | -0.272298 |
| 1 1 | 6 2 | 50 | | -0.217342 |
| 1 1 | 7 2 | 51 | | 0.276958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025492
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134510 3.660191
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.883980158371851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7869 %
Double Excitation Contribution (+/-): 0.0121 % / 1.2010 %
||T1||/||T2|| : 9.0242
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 | | 0.786030 |
| 1 1 | 3 2 | 47 | | 0.516758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022028
*******************************************************************************
--------------------------
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= 0.311238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844235812 5.0184209266
2 0.2658001765 7.2327907261
3 0.3111113919 8.4657716170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.834066107369243
@@ 2 2 -7.752689512102056
@@ 2 3 -7.707378296715560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716302 |
| 2 1 | 2 2 | 26 | | -0.571978 |
| 2 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625414 |
| 2 1 | 2 2 | 26 | | 0.670970 |
| 2 1 | 4 2 | 28 | | 0.261966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5961 %
Double Excitation Contribution : 8.4039 %
||T1||/||T2|| : 3.3014
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 | | 0.922160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
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= 0.311111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184424 5.018421
2 0.265800 7.232791
3 0.311111 8.465772
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 -7.707378292447003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716302 |
| 2 1 | 2 2 | 26 | | -0.571978 |
| 2 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625414 |
| 2 1 | 2 2 | 26 | | 0.670970 |
| 2 1 | 4 2 | 28 | | 0.261966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5961 %
Double Excitation Contribution : 8.4039 %
||T1||/||T2|| : 3.3014
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 | | 0.922160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
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= 0.265800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184426 5.018487
2 0.265802 7.232839
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.752687724661413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716308 |
| 2 1 | 2 2 | 26 | | -0.571972 |
| 2 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625408 |
| 2 1 | 2 2 | 26 | | 0.670975 |
| 2 1 | 4 2 | 28 | | 0.261968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060036 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064370 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082553 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058746 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066268 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184430 5.018603
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.834059412902678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716308 |
| 2 1 | 2 2 | 26 | | -0.571972 |
| 2 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
*******************************************************************************
--------------------------
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= 0.302065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665798959 4.5328695492
2 0.2591684452 7.0523321376
3 0.3019704380 8.2170336078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851909792703519
@@ 2 2 -7.759321243406824
@@ 2 3 -7.716519250637374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645936 |
| 2 1 | 2 2 | 26 | | -0.624518 |
| 2 1 | 3 2 | 27 | | 0.303747 |
| 2 1 | 4 2 | 28 | | -0.252836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740516 |
| 2 1 | 2 2 | 26 | | 0.548922 |
| 2 1 | 4 2 | 28 | | 0.279512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0404 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9535 %
||T1||/||T2|| : 7.0732
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 | | 0.376327 |
| 2 1 | 3 2 | 27 | | 0.889569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027997
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= 0.301970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166580 4.532870
2 0.259168 7.052332
3 0.301970 8.217034
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 -7.716519252922146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645936 |
| 2 1 | 2 2 | 26 | | -0.624518 |
| 2 1 | 3 2 | 27 | | 0.303747 |
| 2 1 | 4 2 | 28 | | -0.252836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740516 |
| 2 1 | 2 2 | 26 | | 0.548922 |
| 2 1 | 4 2 | 28 | | 0.279512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0404 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9535 %
||T1||/||T2|| : 7.0732
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 | | 0.376327 |
| 2 1 | 3 2 | 27 | | 0.889569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027997
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= 0.259168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166579 4.532850
2 0.259168 7.052307
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 -7.759322168342716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645938 |
| 2 1 | 2 2 | 26 | | -0.624517 |
| 2 1 | 3 2 | 27 | | 0.303746 |
| 2 1 | 4 2 | 28 | | -0.252835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740514 |
| 2 1 | 2 2 | 26 | | 0.548924 |
| 2 1 | 4 2 | 28 | | 0.279513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039277 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166578 4.532810
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 -7.851911967061802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645938 |
| 2 1 | 2 2 | 26 | | -0.624517 |
| 2 1 | 3 2 | 27 | | 0.303746 |
| 2 1 | 4 2 | 28 | | -0.252835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
*******************************************************************************
--------------------------
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= 0.311238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844235812 5.0184209266
2 0.2658001765 7.2327907261
3 0.3111113919 8.4657716170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.834066107369243
@@ 3 2 -7.752689512102060
@@ 3 3 -7.707378296715564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716302 |
| 3 1 | 2 2 | 26 | | -0.571978 |
| 3 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625414 |
| 3 1 | 2 2 | 26 | | 0.670970 |
| 3 1 | 4 2 | 28 | | 0.261966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5961 %
Double Excitation Contribution : 8.4039 %
||T1||/||T2|| : 3.3014
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 | | 0.922160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
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= 0.311111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184424 5.018421
2 0.265800 7.232791
3 0.311111 8.465772
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 -7.707378292447007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716302 |
| 3 1 | 2 2 | 26 | | -0.571978 |
| 3 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625414 |
| 3 1 | 2 2 | 26 | | 0.670970 |
| 3 1 | 4 2 | 28 | | 0.261966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5961 %
Double Excitation Contribution : 8.4039 %
||T1||/||T2|| : 3.3014
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 | | 0.922160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057979
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= 0.265800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184426 5.018487
2 0.265802 7.232839
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.752687724661416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716308 |
| 3 1 | 2 2 | 26 | | -0.571972 |
| 3 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8679 %
Double Excitation Contribution : 8.1321 %
||T1||/||T2|| : 3.3611
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 | | 0.625408 |
| 3 1 | 2 2 | 26 | | 0.670975 |
| 3 1 | 4 2 | 28 | | 0.261968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060036 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064370 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082553 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058746 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066268 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057034
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184430 5.018603
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.834059412902679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2022 %
Double Excitation Contribution : 8.7978 %
||T1||/||T2|| : 3.2197
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 | | 0.716308 |
| 3 1 | 2 2 | 26 | | -0.571972 |
| 3 1 | 3 2 | 27 | | 0.200125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059322
*******************************************************************************
--------------------------
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= 0.302065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665798959 4.5328695492
2 0.2591684452 7.0523321376
3 0.3019704380 8.2170336078
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851909792703518
@@ 3 2 -7.759321243406829
@@ 3 3 -7.716519250637378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645936 |
| 3 1 | 2 2 | 26 | | -0.624518 |
| 3 1 | 3 2 | 27 | | 0.303747 |
| 3 1 | 4 2 | 28 | | -0.252836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740516 |
| 3 1 | 2 2 | 26 | | 0.548922 |
| 3 1 | 4 2 | 28 | | 0.279512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0404 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9535 %
||T1||/||T2|| : 7.0732
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 | | 0.376327 |
| 3 1 | 3 2 | 27 | | 0.889569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027997
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= 0.301970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166580 4.532870
2 0.259168 7.052332
3 0.301970 8.217034
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 -7.716519252922152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645936 |
| 3 1 | 2 2 | 26 | | -0.624518 |
| 3 1 | 3 2 | 27 | | 0.303747 |
| 3 1 | 4 2 | 28 | | -0.252836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740516 |
| 3 1 | 2 2 | 26 | | 0.548922 |
| 3 1 | 4 2 | 28 | | 0.279512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0404 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9535 %
||T1||/||T2|| : 7.0732
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 | | 0.376327 |
| 3 1 | 3 2 | 27 | | 0.889569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027997
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= 0.259168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166579 4.532850
2 0.259168 7.052307
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 -7.759322168342718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645938 |
| 3 1 | 2 2 | 26 | | -0.624517 |
| 3 1 | 3 2 | 27 | | 0.303746 |
| 3 1 | 4 2 | 28 | | -0.252835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0014 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9922 %
||T1||/||T2|| : 7.0025
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 | | 0.740514 |
| 3 1 | 2 2 | 26 | | 0.548924 |
| 3 1 | 4 2 | 28 | | 0.279513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039277 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028274
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166578 4.532810
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 -7.851911967061802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.0090 % / 1.5205 %
||T1||/||T2|| : 8.0238
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 | | 0.645938 |
| 3 1 | 2 2 | 26 | | -0.624517 |
| 3 1 | 3 2 | 27 | | 0.303746 |
| 3 1 | 4 2 | 28 | | -0.252835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
*******************************************************************************
--------------------------
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= 0.586399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094552560 8.4207058663
2 0.5559655605 15.1285924730
3 0.5856934168 15.9375285940
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.709034432629414
@@ 4 2 -7.462524128159490
@@ 4 3 -7.432796271804515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6221 %
Double Excitation Contribution : 8.3779 %
||T1||/||T2|| : 3.3070
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 | | 0.945848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7023 %
Double Excitation Contribution : 33.2977 %
||T1||/||T2|| : 1.4153
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 | | 0.520325 |
| 4 1 | 3 2 | 14 | | 0.605943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141807 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141807 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147636 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147636 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8867
Printed all single excitations greater than 0.163343
Printed all double excitations greater than 0.115408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7871 %
Double Excitation Contribution : 17.2129 %
||T1||/||T2|| : 2.1931
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 | | -0.794801 |
| 4 1 | 3 2 | 14 | | 0.438310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090910 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090910 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092134 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.090116 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.090116 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085804 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088463 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.181975
Printed all double excitations greater than 0.082977
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= 0.585693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309455 8.420707
2 0.555966 15.128601
3 0.585694 15.937532
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 -7.432796148841424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6221 %
Double Excitation Contribution : 8.3779 %
||T1||/||T2|| : 3.3070
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 | | 0.945848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7025 %
Double Excitation Contribution : 33.2975 %
||T1||/||T2|| : 1.4154
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 | | 0.520329 |
| 4 1 | 3 2 | 14 | | 0.605941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141806 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141806 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147635 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147635 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8867
Printed all single excitations greater than 0.163343
Printed all double excitations greater than 0.115408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7869 %
Double Excitation Contribution : 17.2131 %
||T1||/||T2|| : 2.1931
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 | | -0.794798 |
| 4 1 | 3 2 | 14 | | 0.438313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090910 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090910 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092135 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.090117 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.090117 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085803 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088462 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.181975
Printed all double excitations greater than 0.082977
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= 0.555966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309456 8.420737
2 0.555979 15.128952
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.462510910400650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6221 %
Double Excitation Contribution : 8.3779 %
||T1||/||T2|| : 3.3070
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 | | 0.945849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7024 %
Double Excitation Contribution : 33.2976 %
||T1||/||T2|| : 1.4154
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 | | 0.520329 |
| 4 1 | 3 2 | 14 | | 0.605941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141806 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141806 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147635 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147635 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8867
Printed all single excitations greater than 0.163343
Printed all double excitations greater than 0.115408
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309466 8.421000
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.709023626576196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6289 %
Double Excitation Contribution : 8.3711 %
||T1||/||T2|| : 3.3085
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 | | 0.945885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092100 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063020 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087306 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097896 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116857 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086344 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073686 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080571 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057866
*******************************************************************************
--------------------------
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= 0.589154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3092950127 8.4163454256
2 0.5677429649 15.4490719498
3 0.5890367455 16.0285051965
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.709194675881441
@@ 4 2 -7.450746723734320
@@ 4 3 -7.429452943076782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9175 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0768 %
||T1||/||T2|| : 6.8570
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 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0133 %
Double Excitation Contribution (+/-): 0.0069 % / 1.9798 %
||T1||/||T2|| : 7.0238
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 | | 0.751848 |
| 4 1 | 3 2 | 14 | | 0.619087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9101 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0833 %
||T1||/||T2|| : 6.8446
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 | | -0.628215 |
| 4 1 | 3 2 | 14 | | 0.760111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030385 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032615 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037462 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035008 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033146 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035835 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044549 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033052 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028913
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= 0.589037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309295 8.416345
2 0.567743 15.449072
3 0.589037 16.028505
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 -7.429452945959296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9175 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0768 %
||T1||/||T2|| : 6.8570
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 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0133 %
Double Excitation Contribution (+/-): 0.0069 % / 1.9798 %
||T1||/||T2|| : 7.0238
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 | | 0.751848 |
| 4 1 | 3 2 | 14 | | 0.619087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9101 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0833 %
||T1||/||T2|| : 6.8446
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 | | -0.628215 |
| 4 1 | 3 2 | 14 | | 0.760111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030385 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032615 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037462 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035008 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033146 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035835 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044549 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033052 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028913
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= 0.567743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309294 8.416328
2 0.567742 15.449058
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 -7.450747219903135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9175 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0768 %
||T1||/||T2|| : 6.8570
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 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0133 %
Double Excitation Contribution (+/-): 0.0069 % / 1.9798 %
||T1||/||T2|| : 7.0238
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 | | 0.751848 |
| 4 1 | 3 2 | 14 | | 0.619087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 |
| 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028190
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309287 8.416138
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.709202281374094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9175 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0768 %
||T1||/||T2|| : 6.8570
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 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028862
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9459082797
Total MP2 energy: -8.0064864790
Total CC2 energy: -8.0065841741
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1555537 | 4.23283 | 34140.096 | 96.29 |
| ^1A1 | 2 | 0.2421945 | 6.59045 | 53155.541 | 95.77 |
| ^1A1 | 3 | 0.2589663 | 7.04683 | 56836.536 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1378796 | 3.75190 | 30261.085 | 99.48 |
| ^3A1 | 2 | 0.2261351 | 6.15345 | 49630.925 | 99.26 |
| ^3A1 | 3 | 0.2543854 | 6.92218 | 55831.136 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1927613 | 5.24530 | 42306.209 | 95.64 |
| ^1B1 | 2 | 0.2717487 | 7.39466 | 59641.945 | 95.61 |
| ^1B1 | 3 | 0.3192229 | 8.68650 | 70061.317 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1719293 | 4.67843 | 37734.122 | 99.46 |
| ^3B1 | 2 | 0.2640902 | 7.18626 | 57961.109 | 98.95 |
| ^3B1 | 3 | 0.3089183 | 8.40610 | 67799.737 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1927613 | 5.24530 | 42306.209 | 95.64 |
| ^1B2 | 2 | 0.2717487 | 7.39466 | 59641.945 | 95.61 |
| ^1B2 | 3 | 0.3192229 | 8.68650 | 70061.317 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1719293 | 4.67843 | 37734.122 | 99.46 |
| ^3B2 | 2 | 0.2640902 | 7.18626 | 57961.109 | 98.95 |
| ^3B2 | 3 | 0.3089183 | 8.40610 | 67799.737 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3164008 | 8.60970 | 69441.940 | 95.63 |
| ^1A2 | 2 | 0.5761581 | 15.67806 | 126452.093 | 95.18 |
| ^1A2 | 3 | 0.5988832 | 16.29644 | 131439.671 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3172408 | 8.63256 | 69626.296 | 99.11 |
| ^3A2 | 2 | 0.5757803 | 15.66778 | 126369.173 | 99.21 |
| ^3A2 | 3 | 0.5977868 | 16.26661 | 131199.029 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8510304475
2 ^1A1 -7.7643897047
3 ^1A1 -7.7476178602
1 ^3A1 -7.8687045245
2 ^3A1 -7.7804490374
3 ^3A1 -7.7521987973
1 ^1B1 -7.8138229000
2 ^1B1 -7.7348354772
3 ^1B1 -7.6873613220
1 ^3B1 -7.8346548627
2 ^3B1 -7.7424939267
3 ^3B1 -7.6976658393
1 ^1B2 -7.8138229000
2 ^1B2 -7.7348354772
3 ^1B2 -7.6873613220
1 ^3B2 -7.8346548627
2 ^3B2 -7.7424939267
3 ^3B2 -7.6976658393
1 ^1A2 -7.6901834130
2 ^1A2 -7.4304260392
3 ^1A2 -7.4077009632
1 ^3A2 -7.6893434227
2 ^3A2 -7.4308038533
3 ^3A2 -7.4087974060
Total SCF energy: -7.9459082797
Total RSTAR energy: -8.0065841741
Total CCSD energy: -8.0183113098
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1472622 | 4.00721 | 32320.317 | 91.87 |
| ^1A1 | 2 | 0.2354818 | 6.40779 | 51682.278 | 91.79 |
| ^1A1 | 3 | 0.2537016 | 6.90357 | 55681.066 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1345252 | 3.66062 | 29524.876 | 98.81 |
| ^3A1 | 2 | 0.2218254 | 6.03618 | 48685.055 | 98.41 |
| ^3A1 | 3 | 0.2497591 | 6.79629 | 54815.792 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1846474 | 5.02451 | 40525.414 | 91.37 |
| ^1B1 | 2 | 0.2659508 | 7.23689 | 58369.443 | 92.02 |
| ^1B1 | 3 | 0.3112382 | 8.46922 | 68308.897 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1666586 | 4.53501 | 36577.341 | 98.50 |
| ^3B1 | 2 | 0.2592700 | 7.05510 | 56903.186 | 98.04 |
| ^3B1 | 3 | 0.3020645 | 8.21959 | 66295.505 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1846474 | 5.02451 | 40525.414 | 91.37 |
| ^1B2 | 2 | 0.2659508 | 7.23689 | 58369.443 | 92.02 |
| ^1B2 | 3 | 0.3112382 | 8.46922 | 68308.897 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1666586 | 4.53501 | 36577.341 | 98.50 |
| ^3B2 | 2 | 0.2592700 | 7.05510 | 56903.186 | 98.04 |
| ^3B2 | 3 | 0.3020645 | 8.21959 | 66295.505 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3095871 | 8.42429 | 67946.503 | 91.77 |
| ^1A2 | 2 | 0.5578555 | 15.18002 | 122435.120 | 71.52 |
| ^1A2 | 3 | 0.5863993 | 15.95674 | 128699.767 | 84.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3093883 | 8.41888 | 67902.875 | 97.96 |
| ^3A2 | 2 | 0.5678431 | 15.45180 | 124627.146 | 98.05 |
| ^3A2 | 3 | 0.5891545 | 16.03171 | 129304.465 | 97.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8710491106
2 ^1A1 -7.7828295238
3 ^1A1 -7.7646097044
1 ^3A1 -7.8837860761
2 ^3A1 -7.7964858752
3 ^3A1 -7.7685521842
1 ^1B1 -7.8336639344
2 ^1B1 -7.7523605572
3 ^1B1 -7.7070730701
1 ^3B1 -7.8516526806
2 ^3B1 -7.7590413165
3 ^3B1 -7.7162467618
1 ^1B2 -7.8336639344
2 ^1B2 -7.7523605572
3 ^1B2 -7.7070730701
1 ^3B2 -7.8516526806
2 ^3B2 -7.7590413165
3 ^3B2 -7.7162467618
1 ^1A2 -7.7087242593
2 ^1A2 -7.4604558513
3 ^1A2 -7.4319120181
1 ^3A2 -7.7089230451
2 ^3A2 -7.4504682470
3 ^3A2 -7.4291568133
Total SCF energy: -7.9459082797
Total RSTAR energy: -8.0183113098
Total CC3 energy: -8.0184896886
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1469330 | 3.99825 | 32248.067 | 91.65 |
| ^1A1 | 2 | 0.2353401 | 6.40393 | 51651.175 | 91.66 |
| ^1A1 | 3 | 0.2535531 | 6.89953 | 55648.472 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1345095 | 3.66019 | 29521.429 | 98.79 |
| ^3A1 | 2 | 0.2217662 | 6.03456 | 48672.048 | 98.38 |
| ^3A1 | 3 | 0.2496588 | 6.79356 | 54793.774 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844303 | 5.01860 | 40477.766 | 91.20 |
| ^1B1 | 2 | 0.2658020 | 7.23284 | 58336.788 | 91.87 |
| ^1B1 | 3 | 0.3111114 | 8.46577 | 68281.058 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1665777 | 4.53281 | 36559.584 | 98.47 |
| ^3B1 | 2 | 0.2591675 | 7.05231 | 56880.695 | 98.00 |
| ^3B1 | 3 | 0.3019704 | 8.21703 | 66274.849 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844303 | 5.01860 | 40477.766 | 91.20 |
| ^1B2 | 2 | 0.2658020 | 7.23284 | 58336.788 | 91.87 |
| ^1B2 | 3 | 0.3111114 | 8.46577 | 68281.058 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1665777 | 4.53281 | 36559.584 | 98.47 |
| ^3B2 | 2 | 0.2591675 | 7.05231 | 56880.695 | 98.00 |
| ^3B2 | 3 | 0.3019704 | 8.21703 | 66274.849 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3094661 | 8.42100 | 67919.949 | 91.63 |
| ^1A2 | 2 | 0.5559788 | 15.12895 | 122023.236 | 66.70 |
| ^1A2 | 3 | 0.5856935 | 15.93753 | 128544.873 | 82.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3092874 | 8.41614 | 67880.739 | 97.92 |
| ^3A2 | 2 | 0.5677425 | 15.44906 | 124605.068 | 98.01 |
| ^3A2 | 3 | 0.5890367 | 16.02851 | 129278.621 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8715566816
2 ^1A1 -7.7831496179
3 ^1A1 -7.7649365906
1 ^3A1 -7.8839801584
2 ^3A1 -7.7967235205
3 ^3A1 -7.7688308814
1 ^1B1 -7.8340594129
2 ^1B1 -7.7526877247
3 ^1B1 -7.7073782924
1 ^3B1 -7.8519119671
2 ^3B1 -7.7593221683
3 ^3B1 -7.7165192529
1 ^1B2 -7.8340594129
2 ^1B2 -7.7526877247
3 ^1B2 -7.7073782924
1 ^3B2 -7.8519119671
2 ^3B2 -7.7593221683
3 ^3B2 -7.7165192529
1 ^1A2 -7.7090236266
2 ^1A2 -7.4625109104
3 ^1A2 -7.4327961488
1 ^3A2 -7.7092022814
2 ^3A2 -7.4507472199
3 ^3A2 -7.4294529460
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2045.587 528.518
Date and time (Linux) : Sat Jan 18 07:40:44 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 8 seconds
Total wall time used in DALTON: 8 minutes 49 seconds
Date and time (Linux) : Sat Jan 18 07:40:44 2020
Host name : nazare094.cluster
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