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BSE-PES/Data/diatomics/CO/TZ/co_co-26.out
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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) : Wed Oct 9 14:42:50 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
8 : 0.00000000 0.00000000 1.11448811 Isotope 1
6 : 0.00000000 0.00000000 -1.48551189 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.978754 0.000000 1.000000 0.000000
IC 12.978754 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38938.95 MHz ( 1.298863 cm-1)
@ Nuclear repulsion energy : 18.461538461538 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00283359 0.00720226 0.02402414
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.62 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.16 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: 6 2 2 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
-20.682953 -11.341883 -1.472234 -0.804846 -0.495529
-0.207457
Huckel EWMO eigenvalues for symmetry : 2
-0.676534 -0.346566
Huckel EWMO eigenvalues for symmetry : 3
-0.676534 -0.346566
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:42:50 2019
Host name : nazare070.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 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.463394724 1.91D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.002595
@ MULPOP C 0.68; O -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.624891270 9.20D-01 -1.61D-01 5 1 1 0
Virial theorem: -V/T = 2.014364
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.660595606 3.72D-01 -3.57D-02 5 1 1 0
Virial theorem: -V/T = 2.004501
@ MULPOP C 0.37; O -0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.666747912 6.01D-02 -6.15D-03 5 1 1 0
Virial theorem: -V/T = 2.008140
@ MULPOP C 0.30; O -0.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.667258872 2.19D-02 -5.11D-04 5 1 1 0
Virial theorem: -V/T = 2.007995
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 6 -112.667365785 1.28D-02 -1.07D-04 5 1 1 0
Virial theorem: -V/T = 2.007939
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 7 -112.667388987 1.61D-03 -2.32D-05 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 8 -112.667389510 2.13D-04 -5.24D-07 5 1 1 0
Virial theorem: -V/T = 2.007974
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 9 -112.667389517 1.92D-05 -7.08D-09 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 10 -112.667389517 3.12D-06 -4.87D-11 5 1 1 0
Virial theorem: -V/T = 2.007973
@ MULPOP C 0.30; O -0.30;
-----------------------------------------------------------------------------
@ 11 -112.667389517 5.24D-07 -6.82D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.667389517307 5.24D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66138842 -11.45839361 -1.37037825 -0.79129040 -0.56119508
0.25650117 0.28765536 0.55072887 0.66605793 0.80825783
1.00459837 1.18427973 1.30313857 1.75057783 2.28006596
2.47771636 2.71768321 2.98525249 3.20462665 3.32963730
3.65478417 4.37130909 5.05071672 5.68895754 6.09006228
2 B1 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509
1.80257093 2.12553758 2.88515688 3.11274231 3.35460996
3.72736488 3.90969282 5.53814322 6.15785248 7.03870308
7.37431108
3 B2 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509
1.80257093 2.12553758 2.88515688 3.11274231 3.35460996
3.72736488 3.90969282 5.53814322 6.15785248 7.03870308
7.37431108
4 A2 0.80825783 1.75057783 2.98525249 3.20462665 5.68895754
6.72659416
E(LUMO) : 0.05627977 au (symmetry 3)
- E(HOMO) : -0.54875351 au (symmetry 2)
------------------------------------------
gap : 0.60503328 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.399 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.667389517307
@ Nuclear repulsion: 18.461538461538
@ Electronic energy: -131.128927978845
@ Final gradient norm: 0.000000523857
Date and time (Linux) : Wed Oct 9 14:42:50 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0009 0.9970 -0.0146 -0.0049 0.0099 0.0294 0.0078
2 C :s 0.0031 -0.0123 0.3115 0.7694 0.4960 0.1474 -0.4203
3 C :s -0.0008 0.0037 0.0002 0.0236 -0.0042 -0.3207 -0.8572
4 C :s 0.0005 -0.0009 -0.0712 -0.1361 0.1681 2.8327 3.4433
5 C :pz -0.0006 0.0073 0.2285 0.0432 -0.7072 0.2486 0.0189
6 C :pz 0.0029 -0.0075 -0.0373 -0.0018 0.0532 0.0374 0.3460
7 C :pz 0.0013 -0.0026 -0.0641 -0.0464 0.1333 1.7337 -0.7513
8 C :dxx -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085
9 C :dyy -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085
10 C :dzz 0.0002 0.0012 0.0113 0.0077 -0.0126 -0.0574 -0.0885
11 C :dxx -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350
12 C :dyy -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350
13 C :dzz 0.0008 0.0012 0.0107 0.0157 -0.0149 -0.0885 -0.6798
14 C :fxxz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239
15 C :fyyz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239
16 C :fzzz 0.0001 0.0002 0.0036 0.0011 -0.0019 0.0245 -0.0234
17 O :s 0.9955 0.0002 -0.0081 -0.0020 0.0008 0.0342 0.0031
18 O :s -0.0164 0.0015 0.8481 -0.4272 0.0632 -0.2025 0.0488
19 O :s 0.0056 -0.0004 0.0006 -0.0051 0.0015 0.1631 -0.0167
20 O :s -0.0029 0.0020 -0.0561 -0.0941 0.0458 -2.6227 0.3474
21 O :pz -0.0046 -0.0004 -0.1324 -0.5257 0.5678 0.1928 -0.1629
22 O :pz 0.0054 -0.0012 0.0017 0.0258 -0.0240 -0.0104 -0.0109
23 O :pz 0.0027 -0.0008 0.0292 0.0404 0.0070 0.8408 -0.2328
24 O :dxx 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008
25 O :dyy 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008
26 O :dzz 0.0014 -0.0000 0.0041 0.0039 -0.0042 0.0162 -0.0038
27 O :dxx 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081
28 O :dyy 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081
29 O :dzz 0.0018 -0.0000 0.0094 0.0105 -0.0140 0.0719 -0.0327
Orbital 8 9 10 11 12 13 14
1 C :s -0.0419 0.1465 0.0000 -0.0320 0.4980 -0.2790 0.0000
2 C :s -0.5020 0.5038 0.0000 -0.0228 2.7209 -1.4195 0.0000
3 C :s -0.1940 0.2173 -0.0000 -0.2403 -1.2273 0.7260 -0.0000
4 C :s 1.2710 -0.4762 0.0000 -2.6314 2.8431 -0.1746 -0.0000
5 C :pz -0.7323 -0.2642 -0.0000 0.1532 0.3477 1.2705 0.0000
6 C :pz -0.8214 0.9755 -0.0000 -1.0352 -0.4270 -0.6548 -0.0000
7 C :pz 1.4764 0.1687 0.0000 -1.8760 0.5738 0.8371 -0.0000
8 C :dxx -0.0222 0.0139 0.0142 -0.0239 -0.1592 0.1070 -0.0005
9 C :dyy -0.0222 0.0139 -0.0142 -0.0239 -0.1592 0.1070 0.0005
10 C :dzz -0.0142 0.0363 0.0000 -0.0154 -0.1785 0.0826 -0.0000
11 C :dxx -0.2312 0.0635 -0.4980 -0.0881 -1.2866 0.3275 -0.1360
12 C :dyy -0.2312 0.0635 0.4980 -0.0881 -1.2866 0.3275 0.1360
13 C :dzz 0.1361 0.6094 -0.0000 -0.3889 -0.6453 1.6675 -0.0000
14 C :fxxz 0.0441 -0.0501 -0.0056 0.0370 0.0265 0.0681 0.0668
15 C :fyyz 0.0441 -0.0501 0.0056 0.0370 0.0265 0.0681 -0.0668
16 C :fzzz 0.0802 -0.0102 0.0000 0.0246 0.0311 0.1275 0.0000
17 O :s 0.0138 0.0532 0.0000 -0.2047 0.0166 -0.0292 -0.0000
18 O :s 0.2932 -0.0178 0.0000 -1.0623 0.0514 -0.1876 -0.0000
19 O :s 0.1449 -0.3930 0.0000 -1.0922 0.1485 0.0094 0.0000
20 O :s -1.4372 0.4512 -0.0000 8.6806 -1.4874 -2.4436 0.0000
21 O :pz -0.6111 -0.3802 -0.0000 0.0290 0.2162 0.0948 -0.0000
22 O :pz 0.2474 -0.4536 0.0000 0.5052 0.3226 1.2878 0.0000
23 O :pz -0.0519 1.7880 0.0000 -2.4745 -0.3146 0.4501 -0.0000
24 O :dxx 0.0179 -0.0511 -0.0017 -0.0832 0.0118 0.0008 -0.0068
25 O :dyy 0.0179 -0.0511 0.0017 -0.0832 0.0118 0.0008 0.0068
26 O :dzz 0.0063 -0.0275 0.0000 -0.1048 0.0131 0.0141 0.0000
27 O :dxx 0.1327 -0.2529 -0.0397 -0.8730 0.0881 0.0244 0.4931
28 O :dyy 0.1327 -0.2529 0.0397 -0.8730 0.0881 0.0244 -0.4931
29 O :dzz 0.0194 -0.3876 0.0000 -0.8694 0.1445 -0.1396 -0.0000
30 O :fxxz -0.0187 0.0336 0.0006 -0.0304 -0.0150 -0.0712 -0.0039
31 O :fyyz -0.0187 0.0336 -0.0006 -0.0304 -0.0150 -0.0712 0.0039
32 O :fzzz -0.0085 0.0407 -0.0000 -0.0305 -0.0151 -0.0594 -0.0000
Orbital 15
1 C :s -0.1932
2 C :s -0.9994
3 C :s 0.0238
5 C :pz -2.9600
6 C :pz 3.9193
7 C :pz 0.4985
8 C :dxx -0.0423
9 C :dyy -0.0423
10 C :dzz 0.0487
11 C :dxx 0.1020
12 C :dyy 0.1020
13 C :dzz 0.0998
14 C :fxxz -0.1834
15 C :fyyz -0.1834
16 C :fzzz -0.4054
17 O :s -0.0590
18 O :s -0.3203
19 O :s -0.1478
20 O :s 1.0122
21 O :pz -0.2786
22 O :pz 0.5869
23 O :pz -0.4050
24 O :dxx -0.0137
25 O :dyy -0.0137
27 O :dxx -0.3500
28 O :dyy -0.3500
29 O :dzz 0.5418
30 O :fxxz -0.0556
31 O :fyyz -0.0556
32 O :fzzz -0.0628
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603
2 C :px 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195
3 C :px 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023
4 C :dxz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414
5 C :dxz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595
6 C :fxxx -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
7 C :fxyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
8 C :fxzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083
9 O :px -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058
10 O :px 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987
11 O :px -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097
12 O :dxz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026
13 O :dxz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642
14 O :fxxx -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
15 O :fxyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
16 O :fxzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108
Orbital 8 9 10 11
1 C :px -0.0000 -0.1941 -0.1282 -0.3744
2 C :px 0.0000 0.4090 0.3725 4.4186
3 C :px -0.0000 0.1710 0.3288 -0.4509
4 C :dxz -0.0000 0.7434 -0.9050 -0.0147
5 C :dxz 0.0000 -0.2356 0.8281 -0.3190
6 C :fxxx -0.2039 -0.0904 -0.1208 -0.6211
7 C :fxyy 0.6118 -0.0904 -0.1208 -0.6211
8 C :fxzz -0.0000 0.2103 0.3393 -1.0498
9 O :px 0.0000 -2.3924 -1.8444 -1.5426
10 O :px -0.0000 3.6766 2.7487 2.6970
11 O :px -0.0000 0.1579 -0.2778 0.3252
12 O :dxz -0.0000 -0.0111 -0.0125 0.0404
13 O :dxz 0.0000 0.4076 0.3531 -0.4368
14 O :fxxx -0.0051 -0.2748 -0.1819 -0.1744
15 O :fxyy 0.0152 -0.2748 -0.1819 -0.1744
16 O :fxzz -0.0000 -0.2058 -0.2586 -0.2575
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603
2 C :py 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195
3 C :py 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023
4 C :dyz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414
5 C :dyz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595
6 C :fxxy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
7 C :fyyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679
8 C :fyzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083
9 O :py -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058
10 O :py 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987
11 O :py -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097
12 O :dyz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026
13 O :dyz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642
14 O :fxxy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
15 O :fyyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087
16 O :fyzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108
Orbital 8 9 10 11
1 C :py -0.0000 -0.1941 -0.1282 -0.3744
2 C :py -0.0000 0.4090 0.3725 4.4186
3 C :py 0.0000 0.1710 0.3288 -0.4509
4 C :dyz -0.0000 0.7434 -0.9050 -0.0147
5 C :dyz -0.0000 -0.2356 0.8281 -0.3190
6 C :fxxy 0.6118 -0.0904 -0.1208 -0.6211
7 C :fyyy -0.2039 -0.0904 -0.1208 -0.6211
8 C :fyzz -0.0000 0.2103 0.3393 -1.0498
9 O :py 0.0000 -2.3924 -1.8444 -1.5426
10 O :py -0.0000 3.6766 2.7487 2.6970
11 O :py -0.0000 0.1579 -0.2778 0.3252
12 O :dyz 0.0000 -0.0111 -0.0125 0.0404
13 O :dyz -0.0000 0.4076 0.3531 -0.4368
14 O :fxxy 0.0152 -0.2748 -0.1819 -0.1744
15 O :fyyy -0.0051 -0.2748 -0.1819 -0.1744
16 O :fyzz 0.0000 -0.2058 -0.2586 -0.2575
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0285 -0.0011 0.2410 1.1571 0.0178 -0.0213
2 C :dxy 0.9959 -0.2721 -0.0697 -0.6161 0.0772 0.0968
3 C :fxyz 0.0111 0.1337 0.9686 -0.2168 0.2479 0.1082
4 O :dxy 0.0034 -0.0136 -0.0073 0.0060 -0.1109 1.1651
5 O :dxy 0.0794 0.9862 -0.3117 0.1253 -0.0114 -0.6255
6 O :fxyz -0.0011 -0.0079 -0.0869 -0.0014 1.0075 0.1140
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:42:50 2019
Host name : nazare070.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 : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.0947021482281514
Iter. 1: Coupled cluster CC2 energy : -113.0918352063466585
Iter. 2: Coupled cluster CC2 energy : -113.1100298200579033
Iter. 3: Coupled cluster CC2 energy : -113.1224039421289547
Iter. 4: Coupled cluster CC2 energy : -113.1219029788817068
Iter. 5: Coupled cluster CC2 energy : -113.1216435107320848
Iter. 6: Coupled cluster CC2 energy : -113.1217717157035594
Iter. 7: Coupled cluster CC2 energy : -113.1217649576038013
Iter. 8: Coupled cluster CC2 energy : -113.1217559051894455
Iter. 9: Coupled cluster CC2 energy : -113.1217562004419790
Iter. 10: Coupled cluster CC2 energy : -113.1217566408460300
Iter. 11: Coupled cluster CC2 energy : -113.1217567711976244
Iter. 12: Coupled cluster CC2 energy : -113.1217568759077352
Iter. 13: Coupled cluster CC2 energy : -113.1217568804260907
CC2 energy converged to within 0.10D-07 is -113.121756880426
Final 2-norm of the CC vector function: 3.09151439D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total MP2 energy: -113.0947021482
Total CC2 energy: -113.1217568804
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575958537 7.0095397448
2 0.3339044786 9.0860030565
3 0.5154187465 14.0252575393
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.864161026766979
@@ 1 2 -112.787852401831969
@@ 1 3 -112.606338133953983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4087 %
Double Excitation Contribution : 5.5913 %
||T1||/||T2|| : 4.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.673805 |
| 3 3 | 1 1 | 151 | | 0.673805 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.103967 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.050288 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.103967 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.050288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4250 %
Double Excitation Contribution : 9.5750 %
||T1||/||T2|| : 3.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.210678 |
| 1 1 | 3 5 | 111 | | -0.208161 |
| 2 2 | 1 1 | 136 | | 0.618807 |
| 3 3 | 1 1 | 151 | | 0.618807 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110251 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.182837 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190184
Printed all double excitations greater than 0.061887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1128 %
Double Excitation Contribution : 5.8872 %
||T1||/||T2|| : 3.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.901917 |
| 1 1 | 2 5 | 110 | | -0.249929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.053896 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.095003 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.095003 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048527
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1946697072 5.2972321961
2 0.2225203855 6.0550877038
3 0.4479897232 12.1904204795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.927087173245454
@@ 1 2 -112.899236494946649
@@ 1 3 -112.673767157246800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.8915 % / 0.6060 %
||T1||/||T2|| : 8.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.683790 |
| 3 3 | 1 1 | 151 | | 0.683790 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.070998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2473 %
Double Excitation Contribution (+/-): 0.3361 % / 1.4166 %
||T1||/||T2|| : 7.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.685425 |
| 3 3 | 1 1 | 151 | | 0.685425 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.082779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.5010 % / 1.0504 %
||T1||/||T2|| : 7.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.900461 |
| 1 1 | 3 5 | 111 | | -0.368335 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.033352 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.042256 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.033352 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.042256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024911
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447407966 6.6597358486
2 0.4516897489 12.2911033023
3 0.5128079324 13.9542136753
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.877016083808172
@@ 2 2 -112.670067131479939
@@ 2 3 -112.608948947994477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4633 %
Double Excitation Contribution : 5.5367 %
||T1||/||T2|| : 4.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117191 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098009 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3295 %
Double Excitation Contribution : 10.6705 %
||T1||/||T2|| : 2.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.894592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.067713 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.074454 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.145141 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.182103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.189029
Printed all double excitations greater than 0.065331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8870 %
Double Excitation Contribution : 6.1130 %
||T1||/||T2|| : 3.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.928305 |
| 1 2 | 3 1 | 78 | | -0.214705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129443 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.053447 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.107727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049449
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858932721 5.0584132498
2 0.3709947157 10.0952797482
3 0.4829684998 13.1422414082
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.935863608302441
@@ 2 2 -112.750762164747087
@@ 2 3 -112.638788380670675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8569 %
Double Excitation Contribution (+/-): 0.3338 % / 0.8093 %
||T1||/||T2|| : 9.2994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.962857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031400 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031641 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3364 %
Double Excitation Contribution (+/-): 0.7256 % / 1.9379 %
||T1||/||T2|| : 6.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.950155 |
| 2 1 | 2 4 | 47 | | 0.209147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035861 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.049382 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.065350 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.050856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2732 %
Double Excitation Contribution (+/-): 0.4643 % / 1.2625 %
||T1||/||T2|| : 7.5440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.925944 |
| 1 2 | 3 1 | 78 | | -0.310800 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.057506 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044457 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447407966 6.6597358486
2 0.4516897489 12.2911033023
3 0.5128079324 13.9542136753
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.877016083808172
@@ 3 2 -112.670067131479939
@@ 3 3 -112.608948947994477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4633 %
Double Excitation Contribution : 5.5367 %
||T1||/||T2|| : 4.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098009 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117191 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3295 %
Double Excitation Contribution : 10.6705 %
||T1||/||T2|| : 2.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.894592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.067713 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.074454 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.182103 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.145141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.189029
Printed all double excitations greater than 0.065331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8870 %
Double Excitation Contribution : 6.1130 %
||T1||/||T2|| : 3.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.928305 |
| 1 3 | 3 1 | 84 | | -0.214705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.107727 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129443 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.053447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858932721 5.0584132498
2 0.3709947157 10.0952797482
3 0.4829684998 13.1422414082
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.935863608302441
@@ 3 2 -112.750762164747087
@@ 3 3 -112.638788380670675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8569 %
Double Excitation Contribution (+/-): 0.3338 % / 0.8093 %
||T1||/||T2|| : 9.2994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.962857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041370 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031400 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3364 %
Double Excitation Contribution (+/-): 0.7256 % / 1.9379 %
||T1||/||T2|| : 6.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.950155 |
| 3 1 | 2 4 | 47 | | 0.209147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035861 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.050856 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.065350 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.049382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2732 %
Double Excitation Contribution (+/-): 0.4643 % / 1.2625 %
||T1||/||T2|| : 7.5440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.925944 |
| 1 3 | 3 1 | 84 | | -0.310800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051046 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.057506 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2462753029 6.7014918878
2 0.2575960927 7.0095462499
3 0.6393379383 17.3972702804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.875481577556840
@@ 4 2 -112.864160787709537
@@ 4 3 -112.482418942078823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4218 %
Double Excitation Contribution : 6.5782 %
||T1||/||T2|| : 3.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.669798 |
| 3 2 | 1 1 | 31 | | -0.669736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.092571 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092581 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092578 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.092574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193310
Printed all double excitations greater than 0.051296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2444 %
Double Excitation Contribution : 7.7556 %
||T1||/||T2|| : 3.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666023 |
| 3 2 | 1 1 | 31 | | 0.666051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099070 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099065 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.106459 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.106464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192088
Printed all double excitations greater than 0.055698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4132 %
Double Excitation Contribution : 9.5868 %
||T1||/||T2|| : 3.0710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.656030 |
| 3 2 | 2 1 | 32 | | 0.656152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.122058 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.122078 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.117351 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.117334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190172
Printed all double excitations greater than 0.061925
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225192397 6.0550565265
2 0.2444726167 6.6524383008
3 0.6396359313 17.4053790822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.899237640693570
@@ 4 2 -112.877284263764679
@@ 4 3 -112.482120949087417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2473 %
Double Excitation Contribution (+/-): 0.3361 % / 1.4166 %
||T1||/||T2|| : 7.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685429 |
| 3 2 | 1 1 | 31 | | 0.685421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039503 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039502 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043276 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8474 %
Double Excitation Contribution (+/-): 0.3719 % / 1.7806 %
||T1||/||T2|| : 6.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685532 |
| 3 2 | 1 1 | 31 | | 0.685550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043457 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.043456 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.051041 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9122 %
Double Excitation Contribution (+/-): 0.7911 % / 2.2967 %
||T1||/||T2|| : 5.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.680205 |
| 3 2 | 2 1 | 32 | | 0.680233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.042731 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.060477 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.060481 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.058023 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.042729 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035144
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1217568804260907
Iter. 1: Coupled cluster CCSD energy : -113.0570455366289622
Iter. 2: Coupled cluster CCSD energy : -113.0779958657790303
Iter. 3: Coupled cluster CCSD energy : -113.0845804411096509
Iter. 4: Coupled cluster CCSD energy : -113.0847805888972459
Iter. 5: Coupled cluster CCSD energy : -113.0846511076945546
Iter. 6: Coupled cluster CCSD energy : -113.0844606946794215
Iter. 7: Coupled cluster CCSD energy : -113.0843788080575365
Iter. 8: Coupled cluster CCSD energy : -113.0843751370883155
Iter. 9: Coupled cluster CCSD energy : -113.0843693803940084
Iter. 10: Coupled cluster CCSD energy : -113.0843708556843978
Iter. 11: Coupled cluster CCSD energy : -113.0843698207089716
Iter. 12: Coupled cluster CCSD energy : -113.0843697705037982
Iter. 13: Coupled cluster CCSD energy : -113.0843697203670501
Iter. 14: Coupled cluster CCSD energy : -113.0843697254831568
CCSD energy converged to within 0.10D-07 is -113.084369725483
Final 2-norm of the CC vector function: 2.48220259D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.1217568804
Total CCSD energy: -113.0843697255
+--------------------------------------------+
! 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: 27462
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 0.2248295600 6.1179235380
2 0.3600779847 9.7982203883
3 0.5283628104 14.3774834357
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.859540165515682
@@ 1 2 -112.724291740743965
@@ 1 3 -112.556006915096759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7456 %
Double Excitation Contribution : 7.2544 %
||T1||/||T2|| : 3.5756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.667549 |
| 3 3 | 1 1 | 151 | | 0.667549 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.123917 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054337 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123917 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0204 %
Double Excitation Contribution : 7.9796 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.272995 |
| 1 1 | 3 5 | 111 | | -0.259933 |
| 2 2 | 1 1 | 136 | | 0.602746 |
| 3 3 | 1 1 | 151 | | 0.602746 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.111410 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.114017 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.111410 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.069833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9214 %
Double Excitation Contribution : 8.0786 %
||T1||/||T2|| : 3.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.855576 |
| 1 1 | 2 5 | 110 | | -0.273464 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080825 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056846
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.1672752608 4.5517913906
2 0.1967152156 5.3528933108
3 0.4464221609 12.1477649394
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.917094464679082
@@ 1 2 -112.887654509915663
@@ 1 3 -112.637947564610144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.6716 % / 0.6802 %
||T1||/||T2|| : 8.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.684033 |
| 3 3 | 1 1 | 151 | | 0.684033 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2843 %
Double Excitation Contribution (+/-): 0.2141 % / 1.5015 %
||T1||/||T2|| : 7.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.685525 |
| 3 3 | 1 1 | 151 | | 0.685525 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.082831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2537 %
Double Excitation Contribution (+/-): 0.2850 % / 1.4613 %
||T1||/||T2|| : 7.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.874261 |
| 1 1 | 3 5 | 111 | | -0.408688 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038326 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2372999347 6.4572596951
2 0.4325473533 11.7702122203
3 0.4960061722 13.4970145216
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.847069790819802
@@ 2 2 -112.651822372159927
@@ 2 3 -112.588363553307374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5148 %
Double Excitation Contribution : 5.4852 %
||T1||/||T2|| : 4.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109912 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074958 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9463 %
Double Excitation Contribution : 27.0537 %
||T1||/||T2|| : 1.6421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.192222 |
| 2 1 | 1 4 | 46 | | 0.804450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169395 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.364205 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.203039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.170817
Printed all double excitations greater than 0.104026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2701 %
Double Excitation Contribution : 8.7299 %
||T1||/||T2|| : 3.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.894149 |
| 1 2 | 3 1 | 78 | | -0.275738 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.064086 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.135164 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.081262 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.073312 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.079923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191071
Printed all double excitations greater than 0.059093
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1746418363 4.7522461066
2 0.3647644001 9.9257442367
3 0.4591843565 12.4950419488
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.909727889186826
@@ 2 2 -112.719605325402668
@@ 2 3 -112.625185368952373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7809 %
Double Excitation Contribution (+/-): 0.2136 % / 1.0055 %
||T1||/||T2|| : 9.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960808 |
| 2 1 | 2 5 | 62 | | -0.209105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024074 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039500 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022813 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.025679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6870 %
Double Excitation Contribution (+/-): 0.3911 % / 2.9219 %
||T1||/||T2|| : 5.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.942621 |
| 2 1 | 2 4 | 47 | | 0.205818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042126 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.038287 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.042924 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.091938 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.074625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1140 %
Double Excitation Contribution (+/-): 0.3489 % / 2.5371 %
||T1||/||T2|| : 5.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.887250 |
| 1 2 | 3 1 | 78 | | -0.373614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043048 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.059840 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.063068 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.041509 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.053517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033977
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2372999347 6.4572596951
2 0.4325473533 11.7702122203
3 0.4960061722 13.4970145216
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.847069790819816
@@ 3 2 -112.651822372159941
@@ 3 3 -112.588363553307374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5148 %
Double Excitation Contribution : 5.4852 %
||T1||/||T2|| : 4.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074958 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109912 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9463 %
Double Excitation Contribution : 27.0537 %
||T1||/||T2|| : 1.6421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.192222 |
| 3 1 | 1 4 | 46 | | 0.804450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.364205 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169395 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.203039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.170817
Printed all double excitations greater than 0.104026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2701 %
Double Excitation Contribution : 8.7299 %
||T1||/||T2|| : 3.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.894149 |
| 1 3 | 3 1 | 84 | | -0.275738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064086 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.081262 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.135164 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.079923 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.073312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191071
Printed all double excitations greater than 0.059093
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1746418363 4.7522461066
2 0.3647644001 9.9257442367
3 0.4591843565 12.4950419488
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.909727889186840
@@ 3 2 -112.719605325402682
@@ 3 3 -112.625185368952359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7809 %
Double Excitation Contribution (+/-): 0.2136 % / 1.0055 %
||T1||/||T2|| : 9.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960808 |
| 3 1 | 2 5 | 62 | | -0.209105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039500 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022813 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.025679 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6870 %
Double Excitation Contribution (+/-): 0.3911 % / 2.9219 %
||T1||/||T2|| : 5.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.942621 |
| 3 1 | 2 4 | 47 | | 0.205818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042126 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.038287 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.091938 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.042924 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.074625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1140 %
Double Excitation Contribution (+/-): 0.3489 % / 2.5371 %
||T1||/||T2|| : 5.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.887250 |
| 1 3 | 3 1 | 84 | | -0.373614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043048 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.059840 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.041509 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.063068 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.053517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.2208212113 6.0088508234
2 0.2248296063 6.1179247994
3 0.5910141826 16.0823139962
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.863548514146316
@@ 4 2 -112.859540119160641
@@ 4 3 -112.493355542884643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5467 %
Double Excitation Contribution : 7.4533 %
||T1||/||T2|| : 3.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666557 |
| 3 2 | 1 1 | 31 | | -0.666557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.102221 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.102221 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102221 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.102221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192402
Printed all double excitations greater than 0.054602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7978 %
Double Excitation Contribution : 10.2022 %
||T1||/||T2|| : 2.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656856 |
| 3 2 | 1 1 | 31 | | 0.656856 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.115819 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.115819 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128050 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189523
Printed all double excitations greater than 0.063882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0184 %
Double Excitation Contribution : 97.9816 %
||T1||/||T2|| : 0.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.029703 |
| 3 2 | 1 1 | 31 | | 0.029703 |
| 4 1 | 1 5 | 25 | | 0.130849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4906 | 0.200414 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.922315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.028414
Printed all double excitations greater than 0.197971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.1967162637 5.3529218307
2 0.2142589037 5.8302813484
3 0.5473961801 14.8954077729
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.887653461827071
@@ 4 2 -112.870110821803195
@@ 4 3 -112.536973545339933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2844 %
Double Excitation Contribution (+/-): 0.2142 % / 1.5015 %
||T1||/||T2|| : 7.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685525 |
| 3 2 | 1 1 | 31 | | 0.685525 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036224 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036224 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046602 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.046602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5600 %
Double Excitation Contribution (+/-): 0.2159 % / 2.2241 %
||T1||/||T2|| : 6.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.684488 |
| 3 2 | 1 1 | 31 | | 0.684488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042958 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.042958 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060011 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8278 %
Double Excitation Contribution (+/-): 7.3093 % / 91.8629 %
||T1||/||T2|| : 0.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.062768 |
| 3 2 | 1 1 | 31 | | 0.062768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.207000 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.245982 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.882656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.018197
Printed all double excitations greater than 0.199170
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0843697254831568
Iter. 1: Coupled cluster CC3 energy : -113.1218198482272470
Iter. 2: Coupled cluster CC3 energy : -113.1169952408690875
Iter. 3: Coupled cluster CC3 energy : -113.1185688048394269
Iter. 4: Coupled cluster CC3 energy : -113.1193202525247443
Iter. 5: Coupled cluster CC3 energy : -113.1192852050150179
Iter. 6: Coupled cluster CC3 energy : -113.1193222277293984
Iter. 7: Coupled cluster CC3 energy : -113.1193292751375310
Iter. 8: Coupled cluster CC3 energy : -113.1193287813929942
Iter. 9: Coupled cluster CC3 energy : -113.1193288596178661
Iter. 10: Coupled cluster CC3 energy : -113.1193287679855644
Iter. 11: Coupled cluster CC3 energy : -113.1193288201991010
Iter. 12: Coupled cluster CC3 energy : -113.1193288403318604
Iter. 13: Coupled cluster CC3 energy : -113.1193288486513211
CC3 energy converged to within 0.10D-07 is -113.119328848651
Final 2-norm of the CC vector function: 7.26635725D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0843697255
Total CC3 energy: -113.1193288487
+--------------------------------------------+
! 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: 27462
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= 0.528363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2304343650 6.2704380409
2 0.3566694333 9.7054689851
3 0.5088346516 13.8460952034
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.888894483661460
@@ 1 2 -112.762659415366670
@@ 1 3 -112.610494197075312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6502 %
Double Excitation Contribution : 10.3498 %
||T1||/||T2|| : 2.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656458 |
| 3 3 | 1 1 | 151 | | 0.656458 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.157713 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076957 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.157713 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189368
Printed all double excitations greater than 0.064342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4099 %
Double Excitation Contribution : 16.5901 %
||T1||/||T2|| : 2.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.286828 |
| 1 1 | 3 5 | 111 | | -0.254297 |
| 2 2 | 1 1 | 136 | | 0.563618 |
| 3 3 | 1 1 | 151 | | 0.563618 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.168924 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.200992 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.168924 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.109973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.182658
Printed all double excitations greater than 0.081462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5072 %
Double Excitation Contribution : 22.4928 %
||T1||/||T2|| : 1.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.746717 |
| 1 1 | 2 5 | 110 | | -0.392346 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.105030 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.105030 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190402 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.190402 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.145582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.176076
Printed all double excitations greater than 0.094853
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= 0.508835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230543 6.273383
2 0.356487 9.700502
3 0.509131 13.854154
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= 0.509131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230542 6.273369
2 0.356487 9.700517
3 0.509127 13.854059
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.610201548679925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7102 %
Double Excitation Contribution : 10.2898 %
||T1||/||T2|| : 2.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656685 |
| 3 3 | 1 1 | 151 | | 0.656685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.157034 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076585 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.157034 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189431
Printed all double excitations greater than 0.064155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6826 %
Double Excitation Contribution : 16.3174 %
||T1||/||T2|| : 2.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.285850 |
| 1 1 | 3 5 | 111 | | -0.254101 |
| 2 2 | 1 1 | 136 | | 0.565171 |
| 3 3 | 1 1 | 151 | | 0.565171 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.167467 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.197906 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.167467 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.109824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.182956
Printed all double excitations greater than 0.080790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2084 %
Double Excitation Contribution : 21.7916 %
||T1||/||T2|| : 1.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.752139 |
| 1 1 | 2 5 | 110 | | -0.389640 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.102900 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.102900 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.184924 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.184924 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.142031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.176871
Printed all double excitations greater than 0.093363
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= 0.356487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231347 6.295269
2 0.355614 9.676744
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= 0.355614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231348 6.295307
2 0.355614 9.676749
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.763714856762050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1211 %
Double Excitation Contribution : 9.8789 %
||T1||/||T2|| : 3.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.658241 |
| 3 3 | 1 1 | 151 | | 0.658241 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.152371 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.074065 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.152371 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.074065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.189864
Printed all double excitations greater than 0.062861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3292 %
Double Excitation Contribution : 14.6708 %
||T1||/||T2|| : 2.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.279988 |
| 1 1 | 3 5 | 111 | | -0.252852 |
| 2 2 | 1 1 | 136 | | 0.574448 |
| 3 3 | 1 1 | 151 | | 0.574448 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.158227 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.178973 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.158227 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.108294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.184748
Printed all double excitations greater than 0.076605
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231940 6.311405
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231939 6.311381
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.887389848215406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3904 %
Double Excitation Contribution : 9.6096 %
||T1||/||T2|| : 3.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659256 |
| 3 3 | 1 1 | 151 | | 0.659256 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.149290 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.072354 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.149290 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.072354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190148
Printed all double excitations greater than 0.061999
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.446422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805862273 4.9140012141
2 0.2070885384 5.6351657828
3 0.4354363615 11.8488261323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.938742621351423
@@ 1 2 -112.912240310289747
@@ 1 3 -112.683892487130294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9294 %
Double Excitation Contribution (+/-): 1.2707 % / 0.7999 %
||T1||/||T2|| : 6.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.681832 |
| 3 3 | 1 1 | 151 | | 0.681832 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.089790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3073 %
Double Excitation Contribution (+/-): 0.2432 % / 2.4495 %
||T1||/||T2|| : 6.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.682288 |
| 3 3 | 1 1 | 151 | | 0.682288 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.116980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5396 %
Double Excitation Contribution (+/-): 0.3612 % / 2.0991 %
||T1||/||T2|| : 6.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.878418 |
| 1 1 | 3 5 | 111 | | -0.386902 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.045680 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.045680 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035295 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031371
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= 0.435436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180557 4.913218
2 0.207095 5.635342
3 0.435542 11.851708
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= 0.435542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180558 4.913240
2 0.207096 5.635359
3 0.435542 11.851689
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.683787263588243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9387 %
Double Excitation Contribution (+/-): 1.2620 % / 0.7993 %
||T1||/||T2|| : 6.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.681866 |
| 3 3 | 1 1 | 151 | | 0.681866 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.089396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3189 %
Double Excitation Contribution (+/-): 0.2429 % / 2.4382 %
||T1||/||T2|| : 6.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.682331 |
| 3 3 | 1 1 | 151 | | 0.682331 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.116596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5434 %
Double Excitation Contribution (+/-): 0.3605 % / 2.0961 %
||T1||/||T2|| : 6.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.878426 |
| 1 1 | 3 5 | 111 | | -0.386970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.045616 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.045616 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035271 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031347
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= 0.207096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180121 4.901334
2 0.207287 5.640555
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= 0.207287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180122 4.901362
2 0.207287 5.640577
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.912041433470833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0933 %
Double Excitation Contribution (+/-): 1.1145 % / 0.7922 %
||T1||/||T2|| : 7.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682434 |
| 3 3 | 1 1 | 151 | | 0.682434 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5180 %
Double Excitation Contribution (+/-): 0.2405 % / 2.2415 %
||T1||/||T2|| : 6.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.683080 |
| 3 3 | 1 1 | 151 | | 0.683080 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.109531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031509
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180080 4.900220
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.939249058102192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1073 %
Double Excitation Contribution (+/-): 1.1012 % / 0.7915 %
||T1||/||T2|| : 7.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682482 |
| 3 3 | 1 1 | 151 | | 0.682482 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027515
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.496006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2357115226 6.4140368032
2 0.3946350634 10.7385663339
3 0.4913705880 13.3708738604
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.883617326087887
@@ 2 2 -112.724693785215877
@@ 2 3 -112.627958260618229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1823 %
Double Excitation Contribution : 7.8177 %
||T1||/||T2|| : 3.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.145167 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105402 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0045 %
Double Excitation Contribution : 52.9955 %
||T1||/||T2|| : 0.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.658706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.263370 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.523497 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.320535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.137120
Printed all double excitations greater than 0.145596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2876 %
Double Excitation Contribution : 42.7124 %
||T1||/||T2|| : 1.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.678311 |
| 1 2 | 3 1 | 78 | | -0.244654 |
| 2 1 | 1 4 | 46 | | -0.155980 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134590 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.436046 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.156265 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.325206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.151377
Printed all double excitations greater than 0.130709
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= 0.491371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235742 6.414872
2 0.394771 10.742256
3 0.491447 13.372947
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.627882086639445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1919 %
Double Excitation Contribution : 7.8081 %
||T1||/||T2|| : 3.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.145042 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105274 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192033
Printed all double excitations greater than 0.055886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0604 %
Double Excitation Contribution : 52.9396 %
||T1||/||T2|| : 0.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.659075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.263035 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.523178 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.320455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.137201
Printed all double excitations greater than 0.145519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6098 %
Double Excitation Contribution : 42.3902 %
||T1||/||T2|| : 1.1658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.680831 |
| 1 2 | 3 1 | 78 | | -0.245310 |
| 2 1 | 1 4 | 46 | | -0.154374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134914 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.433847 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.155893 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.323524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.151802
Printed all double excitations greater than 0.130215
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= 0.394771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236361 6.431703
2 0.397415 10.814200
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= 0.397415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236344 6.431242
2 0.397346 10.812348
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.721982375369166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3714 %
Double Excitation Contribution : 7.6286 %
||T1||/||T2|| : 3.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.142600 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102858 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192220
Printed all double excitations greater than 0.055240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1074 %
Double Excitation Contribution : 51.8926 %
||T1||/||T2|| : 0.9628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.665986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.256475 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.517240 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.318937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.138719
Printed all double excitations greater than 0.144073
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237308 6.457478
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237303 6.457342
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.882025900920496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6191 %
Double Excitation Contribution : 7.3809 %
||T1||/||T2|| : 3.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.939186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.139156 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099513 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054336
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.459184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728497156 4.7034800206
2 0.3511532110 9.5553649409
3 0.4098498320 11.1525812473
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.946479133095849
@@ 2 2 -112.768175637657933
@@ 2 3 -112.709479016638213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1637 %
Double Excitation Contribution (+/-): 0.3242 % / 1.5121 %
||T1||/||T2|| : 7.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.957587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035039 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.053874 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029825 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041721 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7652 %
Double Excitation Contribution (+/-): 1.6991 % / 9.5357 %
||T1||/||T2|| : 2.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.893726 |
| 2 1 | 2 4 | 47 | | 0.191472 |
| 2 1 | 1 5 | 61 | | 0.189799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.077735 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.112574 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.178435 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.180944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.188431
Printed all double excitations greater than 0.067037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0349 %
Double Excitation Contribution (+/-): 10.7490 % / 57.2161 %
||T1||/||T2|| : 0.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.138156 |
| 2 1 | 1 4 | 46 | | -0.494790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.287960 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.449412 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.513979 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.167367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.113199
Printed all double excitations greater than 0.164882
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= 0.409850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173251 4.714393
2 0.351945 9.576911
3 0.411506 11.197639
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= 0.411506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173242 4.714149
2 0.351946 9.576945
3 0.411458 11.196334
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.707871138708427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1820 %
Double Excitation Contribution (+/-): 0.3208 % / 1.4972 %
||T1||/||T2|| : 7.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.957750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034658 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.053452 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029491 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041357 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1453 %
Double Excitation Contribution (+/-): 1.6088 % / 9.2460 %
||T1||/||T2|| : 2.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.896562 |
| 2 1 | 2 4 | 47 | | 0.191927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.076196 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.109196 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.175076 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.177983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.188834
Printed all double excitations greater than 0.065893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6333 %
Double Excitation Contribution (+/-): 10.8615 % / 57.5052 %
||T1||/||T2|| : 0.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.143646 |
| 2 1 | 1 4 | 46 | | -0.488217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.289522 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.448314 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.516561 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.170087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.112487
Printed all double excitations greater than 0.165368
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= 0.351946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173699 4.726599
2 0.352811 9.600489
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= 0.352811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173695 4.726482
2 0.352815 9.600571
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.766514332258282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2022 %
Double Excitation Contribution (+/-): 0.3173 % / 1.4806 %
||T1||/||T2|| : 7.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.957938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034244 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052979 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029146 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040937 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5608 %
Double Excitation Contribution (+/-): 1.5136 % / 8.9256 %
||T1||/||T2|| : 2.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.899633 |
| 2 1 | 2 4 | 47 | | 0.192460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.074520 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.105507 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.171481 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.174466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.189273
Printed all double excitations greater than 0.064620
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174943 4.760453
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174938 4.760318
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.944390359212008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2574 %
Double Excitation Contribution (+/-): 0.3078 % / 1.4348 %
||T1||/||T2|| : 7.5090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.958414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.033154 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.051713 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.028134 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039745 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.028869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.496006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2357115226 6.4140368032
2 0.3946350634 10.7385663339
3 0.4913705880 13.3708738604
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.883617326087887
@@ 3 2 -112.724693785215877
@@ 3 3 -112.627958260618229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1823 %
Double Excitation Contribution : 7.8177 %
||T1||/||T2|| : 3.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105402 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.145167 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0045 %
Double Excitation Contribution : 52.9955 %
||T1||/||T2|| : 0.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.658706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.523497 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.263370 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.320535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.137120
Printed all double excitations greater than 0.145596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2876 %
Double Excitation Contribution : 42.7124 %
||T1||/||T2|| : 1.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.678311 |
| 1 3 | 3 1 | 84 | | -0.244654 |
| 3 1 | 1 4 | 46 | | -0.155980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134590 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.325206 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.436046 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.156265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.151377
Printed all double excitations greater than 0.130709
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= 0.491371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235742 6.414872
2 0.394771 10.742256
3 0.491447 13.372947
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.627882086639460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1919 %
Double Excitation Contribution : 7.8081 %
||T1||/||T2|| : 3.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105274 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.145042 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192033
Printed all double excitations greater than 0.055886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0604 %
Double Excitation Contribution : 52.9396 %
||T1||/||T2|| : 0.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.659075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.523178 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.263035 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.320455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.137201
Printed all double excitations greater than 0.145519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6098 %
Double Excitation Contribution : 42.3902 %
||T1||/||T2|| : 1.1658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.680831 |
| 1 3 | 3 1 | 84 | | -0.245310 |
| 3 1 | 1 4 | 46 | | -0.154374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134914 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.323524 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.433847 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.155893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.151802
Printed all double excitations greater than 0.130215
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= 0.394771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236361 6.431703
2 0.397415 10.814200
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= 0.397415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236344 6.431242
2 0.397346 10.812348
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.721982375369166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3714 %
Double Excitation Contribution : 7.6286 %
||T1||/||T2|| : 3.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102858 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.142600 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192220
Printed all double excitations greater than 0.055240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1074 %
Double Excitation Contribution : 51.8926 %
||T1||/||T2|| : 0.9628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.665986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.517240 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.256475 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.318937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.138719
Printed all double excitations greater than 0.144073
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237308 6.457478
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237303 6.457342
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.882025900920496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6191 %
Double Excitation Contribution : 7.3809 %
||T1||/||T2|| : 3.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.939186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099513 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.139156 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.459184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728497156 4.7034800206
2 0.3511532110 9.5553649409
3 0.4098498320 11.1525812473
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.946479133095849
@@ 3 2 -112.768175637657919
@@ 3 3 -112.709479016638213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1637 %
Double Excitation Contribution (+/-): 0.3242 % / 1.5121 %
||T1||/||T2|| : 7.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.957587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.053874 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029825 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041721 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035039 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7652 %
Double Excitation Contribution (+/-): 1.6991 % / 9.5357 %
||T1||/||T2|| : 2.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.893726 |
| 3 1 | 2 4 | 47 | | 0.191472 |
| 3 1 | 1 5 | 61 | | 0.189799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.077735 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.178435 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.112574 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.180944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.188431
Printed all double excitations greater than 0.067037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0349 %
Double Excitation Contribution (+/-): 10.7490 % / 57.2161 %
||T1||/||T2|| : 0.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.138156 |
| 3 1 | 1 4 | 46 | | -0.494790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.449412 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.287960 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.513979 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.167367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.113199
Printed all double excitations greater than 0.164882
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= 0.409850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173251 4.714393
2 0.351945 9.576911
3 0.411506 11.197639
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= 0.411506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173242 4.714149
2 0.351946 9.576945
3 0.411458 11.196334
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.707871138708427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1820 %
Double Excitation Contribution (+/-): 0.3208 % / 1.4972 %
||T1||/||T2|| : 7.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.957750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.053452 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029491 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041357 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034658 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1453 %
Double Excitation Contribution (+/-): 1.6088 % / 9.2460 %
||T1||/||T2|| : 2.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.896562 |
| 3 1 | 2 4 | 47 | | 0.191927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.076196 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.175076 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.109196 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.177983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.188834
Printed all double excitations greater than 0.065893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6333 %
Double Excitation Contribution (+/-): 10.8615 % / 57.5052 %
||T1||/||T2|| : 0.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.143646 |
| 3 1 | 1 4 | 46 | | -0.488217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.448314 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.289522 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.516561 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.170087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.112487
Printed all double excitations greater than 0.165368
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= 0.351946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173699 4.726599
2 0.352811 9.600489
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= 0.352811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173695 4.726482
2 0.352815 9.600571
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.766514332258282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2022 %
Double Excitation Contribution (+/-): 0.3173 % / 1.4806 %
||T1||/||T2|| : 7.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.957938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052979 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029146 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040937 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034244 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5608 %
Double Excitation Contribution (+/-): 1.5136 % / 8.9256 %
||T1||/||T2|| : 2.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.899633 |
| 3 1 | 2 4 | 47 | | 0.192460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.074520 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.171481 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.105507 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.174466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.189273
Printed all double excitations greater than 0.064620
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174943 4.760453
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174938 4.760318
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.944390359212008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2574 %
Double Excitation Contribution (+/-): 0.3078 % / 1.4348 %
||T1||/||T2|| : 7.5090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.958414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.051713 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.028134 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039745 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.033154 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.028869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.591014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2266732154 6.1680919540
2 0.2300634038 6.2603436725
3 0.4926975902 13.4069834252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892655633263630
@@ 4 2 -112.889265444884927
@@ 4 3 -112.626631258491230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7402 %
Double Excitation Contribution : 12.2598 %
||T1||/||T2|| : 2.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649024 |
| 3 2 | 1 1 | 31 | | -0.649024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.141495 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.141495 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141495 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.141495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.187339
Printed all double excitations greater than 0.070028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8220 %
Double Excitation Contribution : 15.1780 %
||T1||/||T2|| : 2.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.638510 |
| 3 2 | 1 1 | 31 | | 0.638510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.149056 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149056 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.162741 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.162741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.184198
Printed all double excitations greater than 0.077918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2590 %
Double Excitation Contribution : 98.7410 %
||T1||/||T2|| : 0.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.040944 |
| 3 2 | 1 1 | 31 | | 0.040944 |
| 4 1 | 1 5 | 25 | | 0.089745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.927241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.022441
Printed all double excitations greater than 0.198737
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= 0.492698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227050 6.178353
2 0.230634 6.275879
3 0.496988 13.523734
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= 0.496988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227030 6.177792
2 0.230609 6.275197
3 0.496810 13.518878
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= 0.496810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227031 6.177822
2 0.230611 6.275232
3 0.496817 13.519081
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.622511747081887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2139 %
Double Excitation Contribution : 11.7861 %
||T1||/||T2|| : 2.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.650817 |
| 3 2 | 1 1 | 31 | | -0.650817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.137842 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137842 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.137842 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.137842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187845
Printed all double excitations greater than 0.068662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2997 %
Double Excitation Contribution : 14.7003 %
||T1||/||T2|| : 2.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.640346 |
| 3 2 | 1 1 | 31 | | 0.640346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.145883 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.145883 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159474 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.184716
Printed all double excitations greater than 0.076682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2738 %
Double Excitation Contribution : 98.7262 %
||T1||/||T2|| : 0.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.040147 |
| 3 2 | 1 1 | 31 | | 0.040147 |
| 4 1 | 1 5 | 25 | | 0.091231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4906 | 0.198823 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.927212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.022573
Printed all double excitations greater than 0.198722
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= 0.230611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227980 6.203661
2 0.231942 6.311469
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= 0.231942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227974 6.203502
2 0.231935 6.311277
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.887393683295500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1782 %
Double Excitation Contribution : 10.8218 %
||T1||/||T2|| : 2.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.654446 |
| 3 2 | 1 1 | 31 | | -0.654446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130193 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130193 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130193 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.188868
Printed all double excitations greater than 0.065793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2936 %
Double Excitation Contribution : 13.7064 %
||T1||/||T2|| : 2.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.644144 |
| 3 2 | 1 1 | 31 | | 0.644144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.139166 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.139166 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.152534 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.152534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.185789
Printed all double excitations greater than 0.074044
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227992 6.203991
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.891336364581576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1843 %
Double Excitation Contribution : 10.8157 %
||T1||/||T2|| : 2.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.654469 |
| 3 2 | 1 1 | 31 | | -0.654469 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130149 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130149 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130149 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.188875
Printed all double excitations greater than 0.065775
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.547396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070671592 5.6345840263
2 0.2210193055 6.0142412387
3 0.4464799892 12.1493385275
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.912261689450830
@@ 4 2 -112.898309543192326
@@ 4 3 -112.672848859476673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1838 %
Double Excitation Contribution (+/-): 0.2441 % / 2.5721 %
||T1||/||T2|| : 5.8744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681821 |
| 3 2 | 1 1 | 31 | | 0.681821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053387 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053387 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067841 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2164 %
Double Excitation Contribution (+/-): 0.2602 % / 3.5233 %
||T1||/||T2|| : 5.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.679883 |
| 3 2 | 1 1 | 31 | | 0.679883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.058827 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.058827 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.080482 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.080482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3976 %
Double Excitation Contribution (+/-): 7.7285 % / 90.8739 %
||T1||/||T2|| : 0.1191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.081545 |
| 3 2 | 1 1 | 31 | | 0.081545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.207627 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254806 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.877063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.023644
Printed all double excitations greater than 0.198597
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= 0.446480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207095 5.635349
2 0.221394 6.024429
3 0.451023 12.272973
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= 0.451023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207083 5.635003
2 0.221371 6.023807
3 0.450828 12.267654
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= 0.450828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207081 5.634970
2 0.221370 6.023780
3 0.450836 12.267883
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.668492420313768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3036 %
Double Excitation Contribution (+/-): 0.2433 % / 2.4531 %
||T1||/||T2|| : 6.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.682276 |
| 3 2 | 1 1 | 31 | | 0.682276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051396 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051396 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065708 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution (+/-): 0.2582 % / 3.3846 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.680419 |
| 3 2 | 1 1 | 31 | | 0.680419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056921 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.056921 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.078433 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.078433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3604 %
Double Excitation Contribution (+/-): 7.7320 % / 90.9076 %
||T1||/||T2|| : 0.1174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.080465 |
| 3 2 | 1 1 | 31 | | 0.080465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.208997 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254849 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.877337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.023327
Printed all double excitations greater than 0.198635
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= 0.221370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207272 5.640158
2 0.222167 6.045470
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= 0.222167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207275 5.640252
2 0.222170 6.045551
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.897158934225033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5078 %
Double Excitation Contribution (+/-): 0.2407 % / 2.2515 %
||T1||/||T2|| : 6.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683042 |
| 3 2 | 1 1 | 31 | | 0.683042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047934 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047934 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061966 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6021 %
Double Excitation Contribution (+/-): 0.2540 % / 3.1440 %
||T1||/||T2|| : 5.3319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.681342 |
| 3 2 | 1 1 | 31 | | 0.681342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053578 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.053578 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.074761 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036867
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207279 5.640347
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.912049888137346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5173 %
Double Excitation Contribution (+/-): 0.2406 % / 2.2421 %
||T1||/||T2|| : 6.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683076 |
| 3 2 | 1 1 | 31 | | 0.683076 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047760 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047760 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061795 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031513
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6673895173
Total MP2 energy: -113.0947021482
Total CC2 energy: -113.1217568804
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2575959 | 7.00954 | 56535.755 | 94.41 |
| ^1A1 | 2 | 0.3339045 | 9.08600 | 73283.562 | 90.43 |
| ^1A1 | 3 | 0.5154187 | 14.02526 | 113121.338 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1946697 | 5.29723 | 42725.062 | 98.50 |
| ^3A1 | 2 | 0.2225204 | 6.05509 | 48837.579 | 98.25 |
| ^3A1 | 3 | 0.4479897 | 12.19042 | 98322.378 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2447408 | 6.65974 | 53714.396 | 94.46 |
| ^1B1 | 2 | 0.4516897 | 12.29110 | 99134.440 | 89.33 |
| ^1B1 | 3 | 0.5128079 | 13.95421 | 112548.331 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1858933 | 5.05841 | 40798.857 | 98.86 |
| ^3B1 | 2 | 0.3709947 | 10.09528 | 81423.928 | 97.34 |
| ^3B1 | 3 | 0.4829685 | 13.14224 | 105999.332 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2447408 | 6.65974 | 53714.396 | 94.46 |
| ^1B2 | 2 | 0.4516897 | 12.29110 | 99134.440 | 89.33 |
| ^1B2 | 3 | 0.5128079 | 13.95421 | 112548.331 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1858933 | 5.05841 | 40798.857 | 98.86 |
| ^3B2 | 2 | 0.3709947 | 10.09528 | 81423.928 | 97.34 |
| ^3B2 | 3 | 0.4829685 | 13.14224 | 105999.332 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2462753 | 6.70149 | 54051.181 | 93.42 |
| ^1A2 | 2 | 0.2575961 | 7.00955 | 56535.807 | 92.24 |
| ^1A2 | 3 | 0.6393379 | 17.39727 | 140318.457 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2225192 | 6.05506 | 48837.328 | 98.25 |
| ^3A2 | 2 | 0.2444726 | 6.65244 | 53655.537 | 97.85 |
| ^3A2 | 3 | 0.6396359 | 17.40538 | 140383.859 | 96.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8641610268
2 ^1A1 -112.7878524018
3 ^1A1 -112.6063381340
1 ^3A1 -112.9270871732
2 ^3A1 -112.8992364949
3 ^3A1 -112.6737671572
1 ^1B1 -112.8770160838
2 ^1B1 -112.6700671315
3 ^1B1 -112.6089489480
1 ^3B1 -112.9358636083
2 ^3B1 -112.7507621647
3 ^3B1 -112.6387883807
1 ^1B2 -112.8770160838
2 ^1B2 -112.6700671315
3 ^1B2 -112.6089489480
1 ^3B2 -112.9358636083
2 ^3B2 -112.7507621647
3 ^3B2 -112.6387883807
1 ^1A2 -112.8754815776
2 ^1A2 -112.8641607877
3 ^1A2 -112.4824189421
1 ^3A2 -112.8992376407
2 ^3A2 -112.8772842638
3 ^3A2 -112.4821209491
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.1217568804
Total CCSD energy: -113.0843697255
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2248296 | 6.11792 | 49344.384 | 92.75 |
| ^1A1 | 2 | 0.3600780 | 9.79822 | 79027.982 | 92.02 |
| ^1A1 | 3 | 0.5283628 | 14.37748 | 115962.232 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1672753 | 4.55179 | 36712.676 | 98.65 |
| ^3A1 | 2 | 0.1967152 | 5.35289 | 43173.999 | 98.28 |
| ^3A1 | 3 | 0.4464222 | 12.14776 | 97978.338 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2372999 | 6.45726 | 52081.315 | 94.51 |
| ^1B1 | 2 | 0.4325474 | 11.77021 | 94933.170 | 72.95 |
| ^1B1 | 3 | 0.4960062 | 13.49701 | 108860.771 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1746418 | 4.75225 | 38329.452 | 98.78 |
| ^3B1 | 2 | 0.3647644 | 9.92574 | 80056.532 | 96.69 |
| ^3B1 | 3 | 0.4591844 | 12.49504 | 100779.316 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2372999 | 6.45726 | 52081.315 | 94.51 |
| ^1B2 | 2 | 0.4325474 | 11.77021 | 94933.170 | 72.95 |
| ^1B2 | 3 | 0.4960062 | 13.49701 | 108860.771 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1746418 | 4.75225 | 38329.452 | 98.78 |
| ^3B2 | 2 | 0.3647644 | 9.92574 | 80056.532 | 96.69 |
| ^3B2 | 3 | 0.4591844 | 12.49504 | 100779.316 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2208212 | 6.00885 | 48464.654 | 92.55 |
| ^1A2 | 2 | 0.2248296 | 6.11792 | 49344.395 | 89.80 |
| ^1A2 | 3 | 0.5910142 | 16.08231 | 129712.619 | 2.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1967163 | 5.35292 | 43174.229 | 98.28 |
| ^3A2 | 2 | 0.2142589 | 5.83028 | 47024.393 | 97.56 |
| ^3A2 | 3 | 0.5473962 | 14.89541 | 120139.574 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8595401655
2 ^1A1 -112.7242917407
3 ^1A1 -112.5560069151
1 ^3A1 -112.9170944647
2 ^3A1 -112.8876545099
3 ^3A1 -112.6379475646
1 ^1B1 -112.8470697908
2 ^1B1 -112.6518223722
3 ^1B1 -112.5883635533
1 ^3B1 -112.9097278892
2 ^3B1 -112.7196053254
3 ^3B1 -112.6251853690
1 ^1B2 -112.8470697908
2 ^1B2 -112.6518223722
3 ^1B2 -112.5883635533
1 ^3B2 -112.9097278892
2 ^3B2 -112.7196053254
3 ^3B2 -112.6251853690
1 ^1A2 -112.8635485141
2 ^1A2 -112.8595401192
3 ^1A2 -112.4933555429
1 ^3A2 -112.8876534618
2 ^3A2 -112.8701108218
3 ^3A2 -112.5369735453
Total SCF energy: -112.6673895173
Total RSTAR energy: -113.0843697255
Total CC3 energy: -113.1193288487
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2319390 | 6.31138 | 50904.726 | 90.39 |
| ^1A1 | 2 | 0.3556140 | 9.67675 | 78048.249 | 85.33 |
| ^1A1 | 3 | 0.5091273 | 13.85406 | 111740.525 | 78.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1800798 | 4.90022 | 39522.945 | 98.11 |
| ^3A1 | 2 | 0.2072874 | 5.64058 | 45494.329 | 97.52 |
| ^3A1 | 3 | 0.4355416 | 11.85169 | 95590.328 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2373029 | 6.45734 | 52081.976 | 92.62 |
| ^1B1 | 2 | 0.3973465 | 10.81235 | 87207.470 | 48.11 |
| ^1B1 | 3 | 0.4914468 | 13.37295 | 107860.096 | 57.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1749385 | 4.76032 | 38394.560 | 98.26 |
| ^3B1 | 2 | 0.3528145 | 9.60057 | 77433.835 | 89.56 |
| ^3B1 | 3 | 0.4114577 | 11.19633 | 90304.528 | 31.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2373029 | 6.45734 | 52081.976 | 92.62 |
| ^1B2 | 2 | 0.3973465 | 10.81235 | 87207.470 | 48.11 |
| ^1B2 | 3 | 0.4914468 | 13.37295 | 107860.096 | 57.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1749385 | 4.76032 | 38394.560 | 98.26 |
| ^3B2 | 2 | 0.3528145 | 9.60057 | 77433.835 | 89.56 |
| ^3B2 | 3 | 0.4114577 | 11.19633 | 90304.528 | 31.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2279925 | 6.20399 | 50038.566 | 89.18 |
| ^1A2 | 2 | 0.2319352 | 6.31128 | 50903.884 | 86.29 |
| ^1A2 | 3 | 0.4968171 | 13.51908 | 109038.749 | 1.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2072790 | 5.64035 | 45492.473 | 97.52 |
| ^3A2 | 2 | 0.2221699 | 6.04555 | 48760.660 | 96.60 |
| ^3A2 | 3 | 0.4508364 | 12.26788 | 98947.158 | 1.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8873898482
2 ^1A1 -112.7637148568
3 ^1A1 -112.6102015487
1 ^3A1 -112.9392490581
2 ^3A1 -112.9120414335
3 ^3A1 -112.6837872636
1 ^1B1 -112.8820259009
2 ^1B1 -112.7219823754
3 ^1B1 -112.6278820866
1 ^3B1 -112.9443903592
2 ^3B1 -112.7665143323
3 ^3B1 -112.7078711387
1 ^1B2 -112.8820259009
2 ^1B2 -112.7219823754
3 ^1B2 -112.6278820866
1 ^3B2 -112.9443903592
2 ^3B2 -112.7665143323
3 ^3B2 -112.7078711387
1 ^1A2 -112.8913363646
2 ^1A2 -112.8873936833
3 ^1A2 -112.6225117471
1 ^3A2 -112.9120498881
2 ^3A2 -112.8971589342
3 ^3A2 -112.6684924203
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 35483.671 3565.169
Date and time (Linux) : Wed Oct 9 15:42:15 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 51 minutes 25 seconds
Total wall time used in DALTON: 59 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 15:42:15 2019
Host name : nazare070.cluster
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