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BSE-PES/Data/diatomics/CO/TZ/co_co-25.out
Pierre-Francois Loos 1f055f22a6 data
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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 14:42:38 2019
Host name : nazare066.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 2.500
*******************************************************************
*********** 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 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:42:38 2019
Host name : nazare066.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 -112.489857493 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003813
@ MULPOP C 0.62; O -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.671697460 7.33D-01 -1.82D-01 5 1 1 0
Virial theorem: -V/T = 2.011600
@ MULPOP C 0.06; O -0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.693648559 3.62D-01 -2.20D-02 5 1 1 0
Virial theorem: -V/T = 2.003882
@ MULPOP C 0.33; O -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.699357930 5.47D-02 -5.71D-03 5 1 1 0
Virial theorem: -V/T = 2.007548
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.699762780 1.79D-02 -4.05D-04 5 1 1 0
Virial theorem: -V/T = 2.007283
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 6 -112.699824752 9.86D-03 -6.20D-05 5 1 1 0
Virial theorem: -V/T = 2.007245
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 7 -112.699836109 1.32D-03 -1.14D-05 5 1 1 0
Virial theorem: -V/T = 2.007276
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 8 -112.699836433 1.86D-04 -3.24D-07 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 9 -112.699836438 1.68D-05 -4.98D-09 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 10 -112.699836438 2.51D-06 -3.76D-11 5 1 1 0
Virial theorem: -V/T = 2.007277
@ MULPOP C 0.26; O -0.26;
-----------------------------------------------------------------------------
@ 11 -112.699836438 4.43D-07 -4.55D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.699836438491 4.43D-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 -20.66413727 -11.43976768 -1.39866073 -0.79172668 -0.56369203
0.25914702 0.29523028 0.59901812 0.66456319 0.81058671
1.01146179 1.19656877 1.31926390 1.75189053 2.34851332
2.45827490 2.72670550 3.01015167 3.21517869 3.34695797
3.76627390 4.45858034 5.03310185 5.72441657 6.26089674
2 B1 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787
1.81646343 2.14731224 2.89192920 3.13859658 3.35156038
3.75494965 3.96096648 5.53067247 6.26711414 7.03655288
7.42102622
3 B2 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787
1.81646343 2.14731224 2.89192920 3.13859658 3.35156038
3.75494965 3.96096648 5.53067247 6.26711414 7.03655288
7.42102622
4 A2 0.81058671 1.75189053 3.01015167 3.21517869 5.72441657
6.72896943
E(LUMO) : 0.07195811 au (symmetry 3)
- E(HOMO) : -0.56369203 au (symmetry 1)
------------------------------------------
gap : 0.63565014 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.392 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.699836438491
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.899836438491
@ Final gradient norm: 0.000000443206
Date and time (Linux) : Wed Oct 9 14:42:38 2019
Host name : nazare066.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 0.0010 0.9971 -0.0177 -0.0067 0.0112 0.0439 0.0063
2 C :s 0.0035 -0.0115 0.3230 0.7180 0.5429 0.1251 -0.4116
3 C :s -0.0008 0.0038 0.0004 0.0223 -0.0048 -0.3955 -0.8241
4 C :s 0.0004 -0.0011 -0.0776 -0.1396 0.1767 3.2527 3.0538
5 C :pz -0.0004 0.0075 0.2506 0.0763 -0.7102 0.1916 0.0401
6 C :pz 0.0031 -0.0073 -0.0433 -0.0061 0.0612 0.1452 0.3425
7 C :pz 0.0013 -0.0026 -0.0724 -0.0570 0.1374 1.7307 -1.0166
8 C :dxx -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062
9 C :dyy -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062
10 C :dzz 0.0003 0.0013 0.0125 0.0085 -0.0126 -0.0605 -0.0800
11 C :dxx -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058
12 C :dyy -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058
13 C :dzz 0.0009 0.0013 0.0111 0.0156 -0.0134 -0.1269 -0.6771
14 C :fxxz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252
15 C :fyyz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252
16 C :fzzz 0.0001 0.0003 0.0038 0.0011 -0.0020 0.0229 -0.0257
17 O :s 0.9953 0.0002 -0.0089 -0.0025 0.0007 0.0292 -0.0013
18 O :s -0.0168 0.0017 0.8376 -0.4426 0.0376 -0.2067 0.0665
19 O :s 0.0058 -0.0004 -0.0002 -0.0059 0.0020 0.1722 -0.0398
20 O :s -0.0032 0.0017 -0.0663 -0.0999 0.0333 -2.7931 0.7410
21 O :pz -0.0048 -0.0009 -0.1551 -0.5804 0.5363 0.1110 -0.1621
22 O :pz 0.0057 -0.0001 0.0089 0.0323 -0.0262 0.0398 0.0070
23 O :pz 0.0029 -0.0004 0.0364 0.0469 0.0039 0.8268 -0.3412
24 O :dxx 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028
25 O :dyy 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028
26 O :dzz 0.0014 -0.0000 0.0047 0.0043 -0.0043 0.0164 -0.0055
27 O :dxx 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282
28 O :dyy 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282
29 O :dzz 0.0018 -0.0003 0.0095 0.0102 -0.0120 0.0687 -0.0496
Orbital 8 9 10 11 12 13 14
1 C :s 0.0600 0.1626 0.0000 0.0633 -0.5192 -0.1968 -0.0000
2 C :s 0.5755 0.5141 0.0000 0.1572 -2.8581 -0.9851 -0.0000
3 C :s 0.2579 0.2251 0.0000 0.2695 1.3197 0.6284 -0.0000
4 C :s -1.3594 -0.3261 -0.0000 2.7182 -2.6873 -0.0811 0.0000
5 C :pz 0.6716 -0.3478 -0.0000 -0.1185 -0.2734 1.3482 0.0000
6 C :pz 0.9359 0.9370 0.0000 1.0114 0.4685 -0.5483 -0.0000
7 C :pz -1.3508 0.3595 0.0000 1.9612 -0.3523 0.7976 -0.0000
8 C :dxx 0.0298 0.0130 -0.0144 0.0264 0.1702 0.0946 0.0023
9 C :dyy 0.0298 0.0130 0.0144 0.0264 0.1702 0.0946 -0.0023
10 C :dzz 0.0170 0.0454 0.0000 0.0221 0.1927 0.0701 -0.0000
11 C :dxx 0.2817 0.0489 0.4968 0.0981 1.3191 0.2096 -0.1498
12 C :dyy 0.2817 0.0489 -0.4968 0.0981 1.3191 0.2096 0.1498
13 C :dzz -0.0723 0.6567 0.0000 0.4203 0.8563 1.6376 -0.0000
14 C :fxxz -0.0480 -0.0445 0.0063 -0.0355 -0.0234 0.0659 0.0668
15 C :fyyz -0.0480 -0.0445 -0.0063 -0.0355 -0.0234 0.0659 -0.0668
16 C :fzzz -0.0845 -0.0009 -0.0000 -0.0160 -0.0204 0.1294 0.0000
17 O :s 0.0024 0.0445 -0.0000 0.2077 -0.0045 -0.0681 0.0000
18 O :s -0.2904 0.0103 -0.0000 1.0798 0.0073 -0.3447 0.0000
19 O :s -0.1808 -0.3503 0.0000 1.1192 -0.0865 -0.0523 -0.0000
20 O :s 1.3434 0.0214 -0.0000 -9.1355 0.6834 -2.2602 0.0000
21 O :pz 0.5628 -0.4696 -0.0000 -0.0202 -0.2397 0.1447 0.0000
22 O :pz -0.3595 -0.3717 0.0000 -0.3679 -0.2041 1.3741 -0.0000
23 O :pz 0.4043 1.8430 0.0000 2.4549 0.5615 0.3205 -0.0000
24 O :dxx -0.0245 -0.0452 0.0022 0.0859 -0.0067 -0.0016 -0.0064
25 O :dyy -0.0245 -0.0452 -0.0022 0.0859 -0.0067 -0.0016 0.0064
26 O :dzz -0.0061 -0.0233 -0.0000 0.1074 -0.0058 0.0075 0.0000
27 O :dxx -0.1520 -0.2202 0.0408 0.8919 -0.0326 -0.0381 0.4932
28 O :dyy -0.1520 -0.2202 -0.0408 0.8919 -0.0326 -0.0381 -0.4932
29 O :dzz -0.0503 -0.3725 0.0000 0.8879 -0.1247 -0.1765 -0.0000
30 O :fxxz 0.0243 0.0292 -0.0002 0.0223 0.0060 -0.0699 -0.0036
31 O :fyyz 0.0243 0.0292 0.0002 0.0223 0.0060 -0.0699 0.0036
32 O :fzzz 0.0162 0.0380 0.0000 0.0231 0.0106 -0.0610 -0.0000
Orbital 15
1 C :s -0.2449
2 C :s -1.2136
3 C :s -0.1694
4 C :s -0.0614
5 C :pz -2.0500
6 C :pz 2.0526
7 C :pz 0.1182
8 C :dxx -0.0758
9 C :dyy -0.0758
10 C :dzz 0.0217
11 C :dxx 0.0482
12 C :dyy 0.0482
13 C :dzz -0.2330
14 C :fxxz -0.1011
15 C :fyyz -0.1011
16 C :fzzz -0.3320
17 O :s -0.1084
18 O :s -0.5350
19 O :s -0.1086
20 O :s 2.1447
21 O :pz -0.5385
22 O :pz 0.6623
23 O :pz -0.9365
27 O :dxx -0.3787
28 O :dyy -0.3787
29 O :dzz 0.7188
30 O :fxxz -0.0722
31 O :fyyz -0.0722
32 O :fzzz -0.0843
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730
2 C :px 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210
3 C :px 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030
4 C :dxz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569
5 C :dxz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335
6 C :fxxx -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
7 C :fxyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
8 C :fxzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700
9 O :px -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171
10 O :px 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092
11 O :px -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946
12 O :dxz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021
13 O :dxz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157
14 O :fxxx -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
15 O :fxyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
16 O :fxzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133
Orbital 8 9 10 11
1 C :px -0.0000 -0.1855 0.1411 -0.5420
2 C :px 0.0000 0.4630 -0.3996 5.1128
3 C :px -0.0000 0.1611 -0.3491 -0.4883
4 C :dxz 0.0000 0.7588 0.8632 -0.0520
5 C :dxz -0.0000 -0.2650 -0.8395 -0.2764
6 C :fxxx -0.2038 -0.0911 0.1282 -0.7286
7 C :fxyy 0.6115 -0.0911 0.1282 -0.7286
8 C :fxzz 0.0000 0.1603 -0.3809 -1.0796
9 O :px 0.0000 -2.5095 1.8398 -1.0649
10 O :px -0.0000 3.8436 -2.7012 1.9432
11 O :px 0.0000 0.1866 0.3024 0.2636
12 O :dxz -0.0000 -0.0171 0.0128 0.0478
13 O :dxz 0.0000 0.3922 -0.3605 -0.4106
14 O :fxxx -0.0059 -0.2851 0.1791 -0.1251
15 O :fxyy 0.0178 -0.2851 0.1791 -0.1251
16 O :fxzz 0.0000 -0.2202 0.2729 -0.1907
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730
2 C :py 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210
3 C :py 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030
4 C :dyz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569
5 C :dyz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335
6 C :fxxy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
7 C :fyyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544
8 C :fyzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700
9 O :py -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171
10 O :py 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092
11 O :py -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946
12 O :dyz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021
13 O :dyz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157
14 O :fxxy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
15 O :fyyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100
16 O :fyzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133
Orbital 8 9 10 11
1 C :py -0.0000 -0.1855 0.1411 -0.5420
2 C :py 0.0000 0.4630 -0.3996 5.1128
3 C :py -0.0000 0.1611 -0.3491 -0.4883
4 C :dyz 0.0000 0.7588 0.8632 -0.0520
5 C :dyz -0.0000 -0.2650 -0.8395 -0.2764
6 C :fxxy 0.6115 -0.0911 0.1282 -0.7286
7 C :fyyy -0.2038 -0.0911 0.1282 -0.7286
8 C :fyzz 0.0000 0.1603 -0.3809 -1.0796
9 O :py 0.0000 -2.5095 1.8398 -1.0649
10 O :py -0.0000 3.8436 -2.7012 1.9432
11 O :py 0.0000 0.1866 0.3024 0.2636
12 O :dyz -0.0000 -0.0171 0.0128 0.0478
13 O :dyz 0.0000 0.3922 -0.3605 -0.4106
14 O :fxxy 0.0178 -0.2851 0.1791 -0.1251
15 O :fyyy -0.0059 -0.2851 0.1791 -0.1251
16 O :fyzz 0.0000 -0.2202 0.2729 -0.1907
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0289 0.0047 0.2830 1.1469 0.0393 -0.0175
2 C :dxy 0.9937 -0.2997 -0.0798 -0.6165 0.0772 0.1067
3 C :fxyz 0.0126 0.1336 0.9625 -0.2590 0.2812 0.1208
4 O :dxy 0.0044 -0.0129 -0.0036 0.0060 -0.1316 1.1642
5 O :dxy 0.0815 0.9865 -0.3410 0.1408 -0.0199 -0.6360
6 O :fxyz -0.0005 -0.0071 -0.0905 -0.0064 1.0112 0.1375
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:42:38 2019
Host name : nazare066.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 : -113.1178032353820129
Iter. 1: Coupled cluster CC2 energy : -113.1157451798452342
Iter. 2: Coupled cluster CC2 energy : -113.1305708182935348
Iter. 3: Coupled cluster CC2 energy : -113.1392545463183978
Iter. 4: Coupled cluster CC2 energy : -113.1388351560746202
Iter. 5: Coupled cluster CC2 energy : -113.1386756551214035
Iter. 6: Coupled cluster CC2 energy : -113.1387414836382419
Iter. 7: Coupled cluster CC2 energy : -113.1387399739872563
Iter. 8: Coupled cluster CC2 energy : -113.1387353123061814
Iter. 9: Coupled cluster CC2 energy : -113.1387354194649646
Iter. 10: Coupled cluster CC2 energy : -113.1387356863833276
Iter. 11: Coupled cluster CC2 energy : -113.1387357303060384
Iter. 12: Coupled cluster CC2 energy : -113.1387357903457058
Iter. 13: Coupled cluster CC2 energy : -113.1387357960219475
CC2 energy converged to within 0.10D-07 is -113.138735796022
Final 2-norm of the CC vector function: 1.71810393D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total MP2 energy: -113.1178032354
Total CC2 energy: -113.1387357960
+--------------------------------------------+
! 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 0.2808572026 7.6425132469
2 0.3693761731 10.0512369631
3 0.5222715908 14.2117329182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.857878593465855
@@ 1 2 -112.769359622962199
@@ 1 3 -112.616464205260556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9972 %
Double Excitation Contribution : 5.0028 %
||T1||/||T2|| : 4.3576
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 | | 0.674661 |
| 3 3 | 1 1 | 151 | | -0.674661 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094877 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.046720 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094877 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.046720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4758 %
Double Excitation Contribution : 8.5242 %
||T1||/||T2|| : 3.2759
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 | | 0.220614 |
| 2 2 | 1 1 | 136 | | 0.621166 |
| 3 3 | 1 1 | 151 | | 0.621166 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.102066 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.168907 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.102066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6151 %
Double Excitation Contribution : 5.3849 %
||T1||/||T2|| : 4.1917
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 | | 0.909095 |
| 1 1 | 2 5 | 110 | | -0.234730 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.088323 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.088323 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.049210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046411
--------------------------
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 0.2161737861 5.8823879503
2 0.2447778709 6.6607446908
3 0.4662272563 12.6866889996
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.922562009900076
@@ 1 2 -112.893957925135766
@@ 1 3 -112.672508539748748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.7639 % / 0.5694 %
||T1||/||T2|| : 8.6024
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 | | 0.682297 |
| 3 3 | 1 1 | 151 | | 0.682297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution (+/-): 0.3056 % / 1.2459 %
||T1||/||T2|| : 7.9658
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 | | -0.684318 |
| 3 3 | 1 1 | 151 | | 0.684318 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.075195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4837 %
Double Excitation Contribution (+/-): 0.4865 % / 1.0298 %
||T1||/||T2|| : 8.0593
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 | | 0.930773 |
| 1 1 | 3 5 | 111 | | 0.289767 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.031918 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.040686 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.031918 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.040686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024627
*******************************************************************************
--------------------------
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 0.2587368713 7.0405884145
2 0.4619565542 12.5704772846
3 0.5340631463 14.5325974657
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.879998924710904
@@ 2 2 -112.676779241824164
@@ 2 3 -112.604672649747641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9253 %
Double Excitation Contribution : 5.0747 %
||T1||/||T2|| : 4.3250
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 | | 0.942941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110598 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092107 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.056374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2328 %
Double Excitation Contribution : 9.7672 %
||T1||/||T2|| : 3.0395
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 | | 0.905880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.063337 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063532 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.132873 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.167243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1875 %
Double Excitation Contribution : 5.8125 %
||T1||/||T2|| : 4.0255
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 | | 0.946051 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.125847 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.059335 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.103826 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.048440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048218
*******************************************************************************
--------------------------
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 0.1946193685 5.2958624099
2 0.3850779838 10.4785049677
3 0.5092397878 13.8571195201
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.944116427560957
@@ 2 2 -112.753657812231026
@@ 2 3 -112.629496008248168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7224 %
||T1||/||T2|| : 9.8659
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 | | 0.963349 |
| 2 1 | 2 5 | 62 | | -0.210619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028200 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.028322 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5185 %
Double Excitation Contribution (+/-): 0.6882 % / 1.7933 %
||T1||/||T2|| : 6.2688
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 | | -0.952945 |
| 2 1 | 2 4 | 47 | | 0.215502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039398 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035854 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037076 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.043162 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057805 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.044309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3223 %
Double Excitation Contribution (+/-): 0.4644 % / 1.2133 %
||T1||/||T2|| : 7.6553
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 | | 0.952778 |
| 1 2 | 3 1 | 78 | | 0.225263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056197 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043367 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.050029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025905
*******************************************************************************
--------------------------
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 0.2587368713 7.0405884145
2 0.4619565542 12.5704772846
3 0.5340631463 14.5325974657
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.879998924710918
@@ 3 2 -112.676779241824164
@@ 3 3 -112.604672649747627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9253 %
Double Excitation Contribution : 5.0747 %
||T1||/||T2|| : 4.3250
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 | | 0.942941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092107 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110598 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.056374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2328 %
Double Excitation Contribution : 9.7672 %
||T1||/||T2|| : 3.0395
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 | | 0.905880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.063337 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063532 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.167243 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.132873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1875 %
Double Excitation Contribution : 5.8125 %
||T1||/||T2|| : 4.0255
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 | | 0.946051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.103826 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.048440 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.125847 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.059335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048218
*******************************************************************************
--------------------------
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 0.1946193685 5.2958624099
2 0.3850779838 10.4785049677
3 0.5092397878 13.8571195201
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.944116427560971
@@ 3 2 -112.753657812231026
@@ 3 3 -112.629496008248154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7224 %
||T1||/||T2|| : 9.8659
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 | | 0.963349 |
| 3 1 | 2 5 | 62 | | -0.210619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037188 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028200 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.028322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5185 %
Double Excitation Contribution (+/-): 0.6882 % / 1.7933 %
||T1||/||T2|| : 6.2688
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 | | -0.952945 |
| 3 1 | 2 4 | 47 | | 0.215502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037076 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039398 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.044309 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.057805 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.043162 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3223 %
Double Excitation Contribution (+/-): 0.4644 % / 1.2133 %
||T1||/||T2|| : 7.6553
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 | | 0.952778 |
| 1 3 | 3 1 | 84 | | 0.225263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.050029 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056197 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025905
*******************************************************************************
--------------------------
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. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693732875 7.3300200216
2 0.2808570322 7.6425086106
3 0.6549628836 17.8224466694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.869362508540306
@@ 4 2 -112.857878763846955
@@ 4 3 -112.483772912402287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1909 %
Double Excitation Contribution : 5.8091 %
||T1||/||T2|| : 4.0267
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 | | -0.671040 |
| 3 2 | 1 1 | 31 | | 0.671112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.084490 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.084482 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.084483 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.084489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1565 %
Double Excitation Contribution : 6.8435 %
||T1||/||T2|| : 3.6895
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 | | 0.668104 |
| 3 2 | 1 1 | 31 | | 0.668083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090436 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.090439 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097468 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.193035
Printed all double excitations greater than 0.052320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4178 %
Double Excitation Contribution : 8.5822 %
||T1||/||T2|| : 3.2637
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 | | 0.659471 |
| 3 2 | 2 1 | 32 | | 0.659440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.112884 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.112881 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.108399 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.108401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
*******************************************************************************
--------------------------
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. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447766365 6.6607111002
2 0.2676770952 7.2838642829
3 0.6546336102 17.8134866832
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.893959159566776
@@ 4 2 -112.871058700777766
@@ 4 3 -112.484102185846439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4484 %
Double Excitation Contribution (+/-): 0.3056 % / 1.2460 %
||T1||/||T2|| : 7.9656
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 | | 0.684312 |
| 3 2 | 1 1 | 31 | | 0.684325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.035814 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.035814 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039382 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0916 %
Double Excitation Contribution (+/-): 0.3402 % / 1.5683 %
||T1||/||T2|| : 7.1693
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 | | 0.684938 |
| 3 2 | 1 1 | 31 | | -0.684924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.039417 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039419 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046603 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.046599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.6920 % / 2.0311 %
||T1||/||T2|| : 5.9768
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 | | 0.680832 |
| 3 2 | 2 1 | 32 | | 0.680788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.038868 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.055560 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.055555 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.053223 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.038869 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.053228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
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 : -113.1387357960219475
Iter. 1: Coupled cluster CCSD energy : -113.0890352832442005
Iter. 2: Coupled cluster CCSD energy : -113.1054885722454344
Iter. 3: Coupled cluster CCSD energy : -113.1106782679696039
Iter. 4: Coupled cluster CCSD energy : -113.1109358981608608
Iter. 5: Coupled cluster CCSD energy : -113.1108945545036590
Iter. 6: Coupled cluster CCSD energy : -113.1107708072982660
Iter. 7: Coupled cluster CCSD energy : -113.1107218501387166
Iter. 8: Coupled cluster CCSD energy : -113.1107179949388808
Iter. 9: Coupled cluster CCSD energy : -113.1107142557620051
Iter. 10: Coupled cluster CCSD energy : -113.1107150027431487
Iter. 11: Coupled cluster CCSD energy : -113.1107143620019713
Iter. 12: Coupled cluster CCSD energy : -113.1107143262283188
Iter. 13: Coupled cluster CCSD energy : -113.1107143003876416
Iter. 14: Coupled cluster CCSD energy : -113.1107143060777247
CCSD energy converged to within 0.10D-07 is -113.110714306078
Final 2-norm of the CC vector function: 1.42639674D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1387357960
Total CCSD energy: -113.1107143061
+--------------------------------------------+
! 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 0.2524853749 6.8704765447
2 0.3934568574 10.7065057177
3 0.5323869457 14.4869857265
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.858228931143159
@@ 1 2 -112.717257448641448
@@ 1 3 -112.578327360426201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1050 %
Double Excitation Contribution : 6.8950 %
||T1||/||T2|| : 3.6747
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 | | 0.667236 |
| 3 3 | 1 1 | 151 | | -0.667236 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.116556 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055020 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.116556 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192982
Printed all double excitations greater than 0.052517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3107 %
Double Excitation Contribution : 7.6893 %
||T1||/||T2|| : 3.4648
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 | | 0.272030 |
| 1 1 | 3 5 | 111 | | 0.227639 |
| 2 2 | 1 1 | 136 | | 0.606903 |
| 3 3 | 1 1 | 151 | | 0.606903 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.106159 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.109659 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106159 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.065585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6623 %
Double Excitation Contribution : 7.3377 %
||T1||/||T2|| : 3.5536
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 | | 0.873626 |
| 1 1 | 2 5 | 110 | | -0.245986 |
| 2 2 | 1 1 | 136 | | -0.193228 |
| 3 3 | 1 1 | 151 | | -0.193228 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.076584 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.076584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054176
--------------------------
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 0.1927504130 5.2450055459
2 0.2230365597 6.0691335192
3 0.4680123152 12.7352629234
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.917963893034951
@@ 1 2 -112.887677746363707
@@ 1 3 -112.642701990897379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.6191 % / 0.6520 %
||T1||/||T2|| : 8.8130
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 | | 0.682128 |
| 3 3 | 1 1 | 151 | | 0.682128 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3995 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3985 %
||T1||/||T2|| : 7.8410
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 | | -0.683880 |
| 3 3 | 1 1 | 151 | | 0.683880 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.078131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2042 %
Double Excitation Contribution (+/-): 0.2919 % / 1.5039 %
||T1||/||T2|| : 7.3951
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 | | 0.912729 |
| 1 1 | 3 5 | 111 | | 0.316107 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037580 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026801
*******************************************************************************
--------------------------
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 0.2541179400 6.9149008991
2 0.4471351640 12.1671667422
3 0.5233134449 14.2400832111
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.856596366108676
@@ 2 2 -112.663579142048775
@@ 2 3 -112.587400861190659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6405 %
Double Excitation Contribution : 5.3595 %
||T1||/||T2|| : 4.2022
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 | | 0.941883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109948 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074324 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.056280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3790 %
Double Excitation Contribution : 23.6210 %
||T1||/||T2|| : 1.7982
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 | | 0.835534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.164178 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.342108 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.186295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.174790
Printed all double excitations greater than 0.097203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4927 %
Double Excitation Contribution : 7.5073 %
||T1||/||T2|| : 3.5100
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 | | 0.933002 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.135111 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.065099 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.081227 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.056865 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.060180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
*******************************************************************************
--------------------------
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 0.1866246547 5.0783151826
2 0.3817058796 10.3867453445
3 0.4929584013 13.4140804579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.924089651360603
@@ 2 2 -112.729008426497714
@@ 2 3 -112.617755904755015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9535 %
||T1||/||T2|| : 9.2435
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 | | 0.960521 |
| 2 1 | 2 5 | 62 | | -0.219855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.022422 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037101 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.026899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution (+/-): 0.3833 % / 2.5597 %
||T1||/||T2|| : 5.7428
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 | | -0.947437 |
| 2 1 | 2 4 | 47 | | 0.212054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042332 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.038977 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.084463 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.065290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2152 %
Double Excitation Contribution (+/-): 0.3675 % / 2.4173 %
||T1||/||T2|| : 5.9084
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 | | 0.925830 |
| 1 2 | 3 1 | 78 | | 0.276528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035940 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.063523 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.062102 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.041320 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.055300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033375
*******************************************************************************
--------------------------
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 0.2541179400 6.9149008991
2 0.4471351640 12.1671667422
3 0.5233134449 14.2400832111
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.856596366108676
@@ 3 2 -112.663579142048775
@@ 3 3 -112.587400861190673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6405 %
Double Excitation Contribution : 5.3595 %
||T1||/||T2|| : 4.2022
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 | | 0.941883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074324 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109948 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.056280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3790 %
Double Excitation Contribution : 23.6210 %
||T1||/||T2|| : 1.7982
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 | | 0.835534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.342108 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.164178 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.186295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.174790
Printed all double excitations greater than 0.097203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4927 %
Double Excitation Contribution : 7.5073 %
||T1||/||T2|| : 3.5100
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 | | 0.933002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.081227 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.135111 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.065099 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.060180 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.056865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
*******************************************************************************
--------------------------
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 0.1866246547 5.0783151826
2 0.3817058796 10.3867453445
3 0.4929584013 13.4140804579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.924089651360603
@@ 3 2 -112.729008426497714
@@ 3 3 -112.617755904755015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9535 %
||T1||/||T2|| : 9.2435
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 | | 0.960521 |
| 3 1 | 2 5 | 62 | | -0.219855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037101 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.026899 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.022422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution (+/-): 0.3833 % / 2.5597 %
||T1||/||T2|| : 5.7428
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 | | -0.947437 |
| 3 1 | 2 4 | 47 | | 0.212054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042332 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.084463 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.038977 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.065290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2152 %
Double Excitation Contribution (+/-): 0.3675 % / 2.4173 %
||T1||/||T2|| : 5.9084
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 | | 0.925830 |
| 1 3 | 3 1 | 84 | | 0.276528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035940 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.063523 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.041320 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.062102 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.055300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033375
*******************************************************************************
--------------------------
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 0.2481139431 6.7515238327
2 0.2524849842 6.8704659116
3 0.6173375769 16.7986099927
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.862600363009648
@@ 4 2 -112.858229321905029
@@ 4 3 -112.493376729163685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0787 %
Double Excitation Contribution : 6.9213 %
||T1||/||T2|| : 3.6672
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 | | -0.666741 |
| 3 2 | 1 1 | 31 | | 0.666740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096201 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.096201 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.096201 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192955
Printed all double excitations greater than 0.052617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4215 %
Double Excitation Contribution : 9.5785 %
||T1||/||T2|| : 3.0725
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 | | 0.657553 |
| 3 2 | 1 1 | 31 | | 0.657553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108956 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108956 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120780 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3619 %
Double Excitation Contribution : 97.6381 %
||T1||/||T2|| : 0.1555
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 | | 0.034527 |
| 3 2 | 1 1 | 31 | | 0.034530 |
| 4 1 | 1 5 | 25 | | 0.140091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.915709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.030737
Printed all double excitations greater than 0.197624
*******************************************************************************
--------------------------
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 0.2230377213 6.0691651284
2 0.2415023141 6.5716122579
3 0.5745948788 15.6355220128
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.887676584748291
@@ 4 2 -112.869211991929959
@@ 4 3 -112.536119427253638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3996 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3985 %
||T1||/||T2|| : 7.8411
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 | | 0.683880 |
| 3 2 | 1 1 | 31 | | 0.683880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034116 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034116 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044011 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6887 %
Double Excitation Contribution (+/-): 0.2082 % / 2.1031 %
||T1||/||T2|| : 6.5012
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 | | 0.683167 |
| 3 2 | 1 1 | 31 | | -0.683167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.040320 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040320 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056663 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.056663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0455 %
Double Excitation Contribution (+/-): 7.2150 % / 91.7395 %
||T1||/||T2|| : 0.1028
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 | | 0.070335 |
| 3 2 | 1 1 | 31 | | -0.070335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.203487 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.242590 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.876552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.020450
Printed all double excitations greater than 0.198952
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 : -113.1107143060777247
Iter. 1: Coupled cluster CC3 energy : -113.1431180896087909
Iter. 2: Coupled cluster CC3 energy : -113.1392949032206872
Iter. 3: Coupled cluster CC3 energy : -113.1405002378524784
Iter. 4: Coupled cluster CC3 energy : -113.1410523080649853
Iter. 5: Coupled cluster CC3 energy : -113.1410277508011291
Iter. 6: Coupled cluster CC3 energy : -113.1410515762476479
Iter. 7: Coupled cluster CC3 energy : -113.1410566720275597
Iter. 8: Coupled cluster CC3 energy : -113.1410561637995045
Iter. 9: Coupled cluster CC3 energy : -113.1410561924321172
Iter. 10: Coupled cluster CC3 energy : -113.1410561396364898
Iter. 11: Coupled cluster CC3 energy : -113.1410561501887884
Iter. 12: Coupled cluster CC3 energy : -113.1410561612565573
Iter. 13: Coupled cluster CC3 energy : -113.1410561607473255
CC3 energy converged to within 0.10D-07 is -113.141056160747
Final 2-norm of the CC vector function: 3.02049775D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1107143061
Total CC3 energy: -113.1410561607
+--------------------------------------------+
! 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= 0.532387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561015514 6.9688777115
2 0.3883888650 10.5685986286
3 0.5172055750 14.0738796163
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.884954609362012
@@ 1 2 -112.752667295740508
@@ 1 3 -112.623850585766363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5970 %
Double Excitation Contribution : 9.4030 %
||T1||/||T2|| : 3.1040
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 | | 0.658437 |
| 3 3 | 1 1 | 151 | | -0.658437 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.143817 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.073484 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.143817 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.073484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9146 %
Double Excitation Contribution : 14.0854 %
||T1||/||T2|| : 2.4697
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 | | 0.289275 |
| 1 1 | 3 5 | 111 | | 0.221798 |
| 2 2 | 1 1 | 136 | | 0.577312 |
| 3 3 | 1 1 | 151 | | 0.577312 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.151152 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.174677 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.151152 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.100570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.185380
Printed all double excitations greater than 0.075061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2584 %
Double Excitation Contribution : 11.7416 %
||T1||/||T2|| : 2.7417
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 | | 0.846116 |
| 1 1 | 2 5 | 110 | | -0.301663 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.089117 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.089117 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.070531 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.070531 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.071548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.187892
Printed all double excitations greater than 0.068532
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= 0.517206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256168 6.970687
2 0.388309 10.566434
3 0.517335 14.077411
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= 0.517335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256168 6.970682
2 0.388310 10.566446
3 0.517334 14.077386
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.623721727687467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6289 %
Double Excitation Contribution : 9.3711 %
||T1||/||T2|| : 3.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658557 |
| 3 3 | 1 1 | 151 | | -0.658557 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.143450 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.073269 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.143450 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.073269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0370 %
Double Excitation Contribution : 13.9630 %
||T1||/||T2|| : 2.4823
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 | | 0.288586 |
| 1 1 | 3 5 | 111 | | 0.221694 |
| 2 2 | 1 1 | 136 | | 0.578053 |
| 3 3 | 1 1 | 151 | | 0.578053 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.150424 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.173245 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.150424 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.100381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.185512
Printed all double excitations greater than 0.074734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3427 %
Double Excitation Contribution : 11.6573 %
||T1||/||T2|| : 2.7529
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 | | 0.846814 |
| 1 1 | 2 5 | 110 | | -0.301000 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.089013 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.089013 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.069592 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069592 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.070849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.187982
Printed all double excitations greater than 0.068286
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= 0.388310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256719 6.985669
2 0.387841 10.553696
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= 0.387841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256719 6.985687
2 0.387840 10.553662
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.753216205929348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8765 %
Double Excitation Contribution : 9.1235 %
||T1||/||T2|| : 3.1561
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 | | 0.659481 |
| 3 3 | 1 1 | 151 | | -0.659481 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.140595 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.071654 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.140595 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.071654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9036 %
Double Excitation Contribution : 13.0964 %
||T1||/||T2|| : 2.5760
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 | | 0.283588 |
| 1 1 | 3 5 | 111 | | 0.221048 |
| 2 2 | 1 1 | 136 | | 0.583288 |
| 3 3 | 1 1 | 151 | | 0.583288 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145153 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.162976 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.145153 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.098936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.186444
Printed all double excitations greater than 0.072378
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257234 6.999690
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257233 6.999672
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 -112.883822941474932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0866 %
Double Excitation Contribution : 8.9134 %
||T1||/||T2|| : 3.1967
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 | | 0.660263 |
| 3 3 | 1 1 | 151 | | -0.660263 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.138167 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.070250 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.138167 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.070250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059711
--------------------------
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= 0.468012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2032081089 5.5295739255
2 0.2308604646 6.2820328011
3 0.4559497681 12.4070243195
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.937848051860115
@@ 1 2 -112.910195696149572
@@ 1 3 -112.685106392671756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1587 %
Double Excitation Contribution (+/-): 1.0783 % / 0.7629 %
||T1||/||T2|| : 7.3014
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 | | 0.680560 |
| 3 3 | 1 1 | 151 | | 0.680560 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6270 %
Double Excitation Contribution (+/-): 0.2298 % / 2.1432 %
||T1||/||T2|| : 6.4141
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 | | -0.681468 |
| 3 3 | 1 1 | 151 | | 0.681468 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.106063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5424 %
Double Excitation Contribution (+/-): 0.3635 % / 2.0940 %
||T1||/||T2|| : 6.3001
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 | | 0.913840 |
| 1 1 | 3 5 | 111 | | 0.300732 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.044027 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.044027 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.032519 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.032519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031353
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= 0.455950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203186 5.528962
2 0.230867 6.282213
3 0.456056 12.409928
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= 0.456056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203186 5.528979
2 0.230868 6.282226
3 0.456056 12.409910
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 -112.685000346606813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1654 %
Double Excitation Contribution (+/-): 1.0721 % / 0.7624 %
||T1||/||T2|| : 7.3150
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 | | 0.680583 |
| 3 3 | 1 1 | 151 | | 0.680583 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.080829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6354 %
Double Excitation Contribution (+/-): 0.2295 % / 2.1350 %
||T1||/||T2|| : 6.4258
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 | | -0.681497 |
| 3 3 | 1 1 | 151 | | 0.681497 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.105761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5448 %
Double Excitation Contribution (+/-): 0.3630 % / 2.0922 %
||T1||/||T2|| : 6.3031
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 | | 0.913856 |
| 1 1 | 3 5 | 111 | | 0.300749 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.043986 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.043986 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.032503 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.032503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031338
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= 0.230868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202887 5.520844
2 0.231047 6.287113
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= 0.231047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202888 5.520864
2 0.231048 6.287129
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 -112.910008423514583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2689 %
Double Excitation Contribution (+/-): 0.9753 % / 0.7558 %
||T1||/||T2|| : 7.5344
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 | | 0.680951 |
| 3 3 | 1 1 | 151 | | 0.680951 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7696 %
Double Excitation Contribution (+/-): 0.2275 % / 2.0029 %
||T1||/||T2|| : 6.6207
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 | | -0.681992 |
| 3 3 | 1 1 | 151 | | 0.681992 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.100729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029869
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202861 5.520118
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.938195566580831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2790 %
Double Excitation Contribution (+/-): 0.9661 % / 0.7549 %
||T1||/||T2|| : 7.5569
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 | | 0.680985 |
| 3 3 | 1 1 | 151 | | 0.680985 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026237
*******************************************************************************
--------------------------
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= 0.523313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2511221156 6.8333803711
2 0.4151816502 11.2976674007
3 0.5202953960 14.1579579226
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.889934045150227
@@ 2 2 -112.725874510539668
@@ 2 3 -112.620760764769713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5772 %
Double Excitation Contribution : 7.4228 %
||T1||/||T2|| : 3.5316
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 | | 0.936019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141446 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101259 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6926 %
Double Excitation Contribution : 46.3074 %
||T1||/||T2|| : 1.0768
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 | | 0.705807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.247390 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.488847 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.292136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146550
Printed all double excitations greater than 0.136099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1610 %
Double Excitation Contribution : 36.8390 %
||T1||/||T2|| : 1.3094
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 | | 0.743663 |
| 1 2 | 3 1 | 78 | | 0.175677 |
| 2 1 | 1 4 | 46 | | -0.164099 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139204 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.380021 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.321313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.158948
Printed all double excitations greater than 0.121390
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= 0.520295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251141 6.833902
2 0.415250 11.299531
3 0.520335 14.159048
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.620720690222200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5813 %
Double Excitation Contribution : 7.4187 %
||T1||/||T2|| : 3.5326
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 | | 0.936032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141389 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101200 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7238 %
Double Excitation Contribution : 46.2762 %
||T1||/||T2|| : 1.0775
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 | | 0.706002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.247236 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.488687 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.292062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146593
Printed all double excitations greater than 0.136053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3833 %
Double Excitation Contribution : 36.6167 %
||T1||/||T2|| : 1.3157
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 | | 0.745442 |
| 1 2 | 3 1 | 78 | | 0.175871 |
| 2 1 | 1 4 | 46 | | -0.162940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139443 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.378484 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.319942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.159227
Printed all double excitations greater than 0.121023
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= 0.415250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251775 6.851160
2 0.417479 11.360194
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= 0.417479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251764 6.850841
2 0.417435 11.358987
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.723621060793377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7227 %
Double Excitation Contribution : 7.2773 %
||T1||/||T2|| : 3.5695
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 | | 0.936487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.139270 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099119 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7675 %
Double Excitation Contribution : 45.2325 %
||T1||/||T2|| : 1.1004
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 | | 0.712618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.241738 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.482963 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.289891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.148010
Printed all double excitations greater than 0.134510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252680 6.875762
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252675 6.875646
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.888380812956413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9089 %
Double Excitation Contribution : 7.0911 %
||T1||/||T2|| : 3.6197
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 | | 0.937080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.136441 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.096400 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.061930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192779
Printed all double excitations greater than 0.053258
*******************************************************************************
--------------------------
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= 0.492958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837200532 4.9992769535
2 0.3712706147 10.1027873437
3 0.4366390430 11.8815527590
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.957336107592397
@@ 2 2 -112.769785546001330
@@ 2 3 -112.704417117788680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.2965 % / 1.3848 %
||T1||/||T2|| : 7.6471
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 | | 0.958955 |
| 2 1 | 2 5 | 62 | | -0.206495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031318 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048880 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026248 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5033 %
Double Excitation Contribution (+/-): 1.2801 % / 7.2166 %
||T1||/||T2|| : 3.2817
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 | | -0.913501 |
| 2 1 | 2 4 | 47 | | 0.202628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.072546 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.091613 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.155222 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.147087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191315
Printed all double excitations greater than 0.058298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3334 %
Double Excitation Contribution (+/-): 11.9317 % / 62.7348 %
||T1||/||T2|| : 0.5825
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 | | -0.101038 |
| 2 1 | 1 4 | 46 | | -0.430611 |
| 2 1 | 1 5 | 61 | | -0.108330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.307820 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.455510 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.555911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.100665
Printed all double excitations greater than 0.172820
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= 0.436639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184135 5.010567
2 0.371889 10.119606
3 0.438358 11.928315
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= 0.438358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184125 5.010294
2 0.371871 10.119127
3 0.438309 11.926997
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 -112.702747069100823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3337 %
Double Excitation Contribution (+/-): 0.2938 % / 1.3725 %
||T1||/||T2|| : 7.6821
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 | | 0.959059 |
| 2 1 | 2 5 | 62 | | -0.206834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031002 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048527 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026130 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7882 %
Double Excitation Contribution (+/-): 1.2171 % / 6.9947 %
||T1||/||T2|| : 3.3433
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 | | -0.915553 |
| 2 1 | 2 4 | 47 | | 0.202906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.071090 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.088940 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.152414 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.144473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191612
Printed all double excitations greater than 0.057313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8786 %
Double Excitation Contribution (+/-): 12.0288 % / 63.0926 %
||T1||/||T2|| : 0.5755
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 | | -0.105016 |
| 2 1 | 1 4 | 46 | | -0.423640 |
| 2 1 | 1 5 | 61 | | -0.109071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.309072 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.455074 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.558264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.099757
Printed all double excitations greater than 0.173345
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= 0.371871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184586 5.022839
2 0.372554 10.137718
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= 0.372554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184583 5.022753
2 0.372558 10.137813
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 -112.768498393862401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3503 %
Double Excitation Contribution (+/-): 0.2909 % / 1.3588 %
||T1||/||T2|| : 7.7212
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 | | 0.959176 |
| 2 1 | 2 5 | 62 | | -0.207193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030655 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048131 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.025981 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0912 %
Double Excitation Contribution (+/-): 1.1529 % / 6.7559 %
||T1||/||T2|| : 3.4123
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 | | -0.917709 |
| 2 1 | 2 4 | 47 | | 0.203230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.069542 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.086152 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.149343 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.141591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191928
Printed all double excitations greater than 0.056245
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185751 5.054541
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185747 5.054423
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.955309524249969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3926 %
Double Excitation Contribution (+/-): 0.2838 % / 1.3236 %
||T1||/||T2|| : 7.8238
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 | | 0.959448 |
| 2 1 | 2 5 | 62 | | -0.208103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029810 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.047147 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.025575 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025357
*******************************************************************************
--------------------------
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= 0.523313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2511221156 6.8333803711
2 0.4151816502 11.2976674007
3 0.5202953960 14.1579579226
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.889934045150227
@@ 3 2 -112.725874510539654
@@ 3 3 -112.620760764769713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5772 %
Double Excitation Contribution : 7.4228 %
||T1||/||T2|| : 3.5316
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 | | 0.936019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101259 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141446 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6926 %
Double Excitation Contribution : 46.3074 %
||T1||/||T2|| : 1.0768
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 | | 0.705807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.488847 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.247390 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.292136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146550
Printed all double excitations greater than 0.136099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1610 %
Double Excitation Contribution : 36.8390 %
||T1||/||T2|| : 1.3094
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 | | 0.743663 |
| 1 3 | 3 1 | 84 | | 0.175677 |
| 3 1 | 1 4 | 46 | | -0.164099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139204 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.321313 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.380021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.158948
Printed all double excitations greater than 0.121390
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= 0.520295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251141 6.833902
2 0.415250 11.299531
3 0.520335 14.159048
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.620720690222200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5813 %
Double Excitation Contribution : 7.4187 %
||T1||/||T2|| : 3.5326
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 | | 0.936032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101200 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141389 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7238 %
Double Excitation Contribution : 46.2762 %
||T1||/||T2|| : 1.0775
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 | | 0.706002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.488687 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.247236 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.292062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.146593
Printed all double excitations greater than 0.136053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3833 %
Double Excitation Contribution : 36.6167 %
||T1||/||T2|| : 1.3157
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 | | 0.745442 |
| 1 3 | 3 1 | 84 | | 0.175871 |
| 3 1 | 1 4 | 46 | | -0.162940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139443 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.319942 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.378484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.159227
Printed all double excitations greater than 0.121023
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= 0.415250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251775 6.851160
2 0.417479 11.360194
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= 0.417479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251764 6.850841
2 0.417435 11.358987
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.723621060793377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7227 %
Double Excitation Contribution : 7.2773 %
||T1||/||T2|| : 3.5695
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 | | 0.936487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099119 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.139270 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7675 %
Double Excitation Contribution : 45.2325 %
||T1||/||T2|| : 1.1004
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 | | 0.712618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.482963 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.241738 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.289891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.148010
Printed all double excitations greater than 0.134510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252680 6.875762
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252675 6.875646
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.888380812956413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9089 %
Double Excitation Contribution : 7.0911 %
||T1||/||T2|| : 3.6197
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 | | 0.937080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.096400 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.136441 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.061930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192779
Printed all double excitations greater than 0.053258
*******************************************************************************
--------------------------
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= 0.492958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1837200532 4.9992769535
2 0.3712706147 10.1027873437
3 0.4366390430 11.8815527590
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.957336107592383
@@ 3 2 -112.769785546001316
@@ 3 3 -112.704417117788665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.2965 % / 1.3848 %
||T1||/||T2|| : 7.6471
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 | | 0.958955 |
| 3 1 | 2 5 | 62 | | -0.206495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048880 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026248 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041101 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5033 %
Double Excitation Contribution (+/-): 1.2801 % / 7.2166 %
||T1||/||T2|| : 3.2817
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 | | -0.913501 |
| 3 1 | 2 4 | 47 | | 0.202628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.072546 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.155222 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.091613 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.147087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191315
Printed all double excitations greater than 0.058298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3334 %
Double Excitation Contribution (+/-): 11.9317 % / 62.7348 %
||T1||/||T2|| : 0.5825
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 | | -0.101038 |
| 3 1 | 1 4 | 46 | | -0.430611 |
| 3 1 | 1 5 | 61 | | -0.108330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.455510 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.307820 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.555911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.100665
Printed all double excitations greater than 0.172820
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= 0.436639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184135 5.010567
2 0.371889 10.119606
3 0.438358 11.928315
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= 0.438358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184125 5.010294
2 0.371871 10.119127
3 0.438309 11.926997
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 -112.702747069100809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3337 %
Double Excitation Contribution (+/-): 0.2938 % / 1.3725 %
||T1||/||T2|| : 7.6821
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 | | 0.959059 |
| 3 1 | 2 5 | 62 | | -0.206834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048527 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026130 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040758 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7882 %
Double Excitation Contribution (+/-): 1.2171 % / 6.9947 %
||T1||/||T2|| : 3.3433
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 | | -0.915553 |
| 3 1 | 2 4 | 47 | | 0.202906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.071090 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.152414 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.088940 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.144473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191612
Printed all double excitations greater than 0.057313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8786 %
Double Excitation Contribution (+/-): 12.0288 % / 63.0926 %
||T1||/||T2|| : 0.5755
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 | | -0.105016 |
| 3 1 | 1 4 | 46 | | -0.423640 |
| 3 1 | 1 5 | 61 | | -0.109071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.455074 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.309072 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.558264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.099757
Printed all double excitations greater than 0.173345
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= 0.371871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184586 5.022839
2 0.372554 10.137718
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= 0.372554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184583 5.022753
2 0.372558 10.137813
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 -112.768498393862387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3503 %
Double Excitation Contribution (+/-): 0.2909 % / 1.3588 %
||T1||/||T2|| : 7.7212
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 | | 0.959176 |
| 3 1 | 2 5 | 62 | | -0.207193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048131 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.025981 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040374 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0912 %
Double Excitation Contribution (+/-): 1.1529 % / 6.7559 %
||T1||/||T2|| : 3.4123
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 | | -0.917709 |
| 3 1 | 2 4 | 47 | | 0.203230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.069542 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.149343 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.086152 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.141591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191928
Printed all double excitations greater than 0.056245
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185751 5.054541
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185747 5.054423
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.955309524249969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3926 %
Double Excitation Contribution (+/-): 0.2838 % / 1.3236 %
||T1||/||T2|| : 7.8238
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 | | 0.959448 |
| 3 1 | 2 5 | 62 | | -0.208103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.047147 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.025575 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039357 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025357
*******************************************************************************
--------------------------
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= 0.617338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518763173 6.8539032426
2 0.2557031400 6.9580363874
3 0.5187818109 14.1167711775
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.889179843478061
@@ 4 2 -112.885353020703207
@@ 4 3 -112.622274349847984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2800 %
Double Excitation Contribution : 10.7200 %
||T1||/||T2|| : 2.8859
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 | | -0.653102 |
| 3 2 | 1 1 | 31 | | 0.653102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128718 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.128718 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.128718 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.188976
Printed all double excitations greater than 0.065483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3881 %
Double Excitation Contribution : 13.6119 %
||T1||/||T2|| : 2.5192
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 | | 0.642945 |
| 3 2 | 1 1 | 31 | | 0.642945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.136040 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136040 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149551 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.149551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.185890
Printed all double excitations greater than 0.073789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4635 %
Double Excitation Contribution : 98.5365 %
||T1||/||T2|| : 0.1219
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 | | 0.044540 |
| 3 2 | 1 1 | 31 | | 0.044540 |
| 4 1 | 1 4 | 19 | | -0.025405 |
| 4 1 | 1 5 | 25 | | 0.095938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.914973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.024195
Printed all double excitations greater than 0.198531
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= 0.518782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252186 6.862339
2 0.256164 6.970581
3 0.522744 14.224589
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= 0.522744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252166 6.861793
2 0.256140 6.969925
3 0.522591 14.220428
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= 0.522591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252167 6.861812
2 0.256141 6.969948
3 0.522597 14.220589
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.618459126876473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6041 %
Double Excitation Contribution : 10.3959 %
||T1||/||T2|| : 2.9358
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 | | -0.654310 |
| 3 2 | 1 1 | 31 | | 0.654310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.126045 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.126045 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.126045 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.126045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189319
Printed all double excitations greater than 0.064485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7254 %
Double Excitation Contribution : 13.2746 %
||T1||/||T2|| : 2.5560
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 | | 0.644219 |
| 3 2 | 1 1 | 31 | | 0.644219 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.133744 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.133744 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.147130 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.147130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186253
Printed all double excitations greater than 0.072869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4797 %
Double Excitation Contribution : 98.5203 %
||T1||/||T2|| : 0.1226
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 | | 0.043863 |
| 3 2 | 1 1 | 31 | | 0.043863 |
| 4 1 | 1 4 | 19 | | -0.025481 |
| 4 1 | 1 5 | 25 | | 0.097368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.915081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.024329
Printed all double excitations greater than 0.198515
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= 0.256141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252962 6.883444
2 0.257236 6.999736
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= 0.257236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252958 6.883342
2 0.257231 6.999611
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.883825167480282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2815 %
Double Excitation Contribution : 9.7185 %
||T1||/||T2|| : 3.0479
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 | | -0.656829 |
| 3 2 | 1 1 | 31 | | 0.656829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.120364 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.120364 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.120364 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190033
Printed all double excitations greater than 0.062349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4440 %
Double Excitation Contribution : 12.5560 %
||T1||/||T2|| : 2.6390
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 | | 0.646927 |
| 3 2 | 1 1 | 31 | | 0.646927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128814 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.128814 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141919 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.141919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.187023
Printed all double excitations greater than 0.070869
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252974 6.883770
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.888082261670192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2869 %
Double Excitation Contribution : 9.7131 %
||T1||/||T2|| : 3.0488
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 | | -0.656850 |
| 3 2 | 1 1 | 31 | | 0.656850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.120323 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.120323 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.120323 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190039
Printed all double excitations greater than 0.062332
*******************************************************************************
--------------------------
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= 0.574595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308216814 6.2809774570
2 0.2459261905 6.6919920571
3 0.4729319116 12.8691319508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.910234479331507
@@ 4 2 -112.895129970242834
@@ 4 3 -112.668124249182071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5417 %
Double Excitation Contribution (+/-): 0.2307 % / 2.2276 %
||T1||/||T2|| : 6.2991
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 | | 0.681151 |
| 3 2 | 1 1 | 31 | | 0.681151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047881 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047881 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061315 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6022 %
Double Excitation Contribution (+/-): 0.2505 % / 3.1473 %
||T1||/||T2|| : 5.3321
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 | | 0.679595 |
| 3 2 | 1 1 | 31 | | -0.679595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.052783 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052783 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.073411 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.073411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7262 %
Double Excitation Contribution (+/-): 7.9182 % / 90.3556 %
||T1||/||T2|| : 0.1325
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 | | 0.090176 |
| 3 2 | 1 1 | 31 | | -0.090176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.201905 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.256221 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.862534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.026277
Printed all double excitations greater than 0.198266
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= 0.472932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230861 6.282059
2 0.246250 6.700790
3 0.477174 12.984553
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= 0.477174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230881 6.282591
2 0.246233 6.700332
3 0.477004 12.979943
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= 0.477004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230880 6.282569
2 0.246232 6.700315
3 0.477011 12.980128
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.664045236827349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.2297 % / 2.1467 %
||T1||/||T2|| : 6.4094
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 | | 0.681455 |
| 3 2 | 1 1 | 31 | | 0.681455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046440 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046440 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059757 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6998 %
Double Excitation Contribution (+/-): 0.2487 % / 3.0515 %
||T1||/||T2|| : 5.4131
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 | | 0.679958 |
| 3 2 | 1 1 | 31 | | -0.679958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.051452 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051452 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.071926 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.071926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6803 %
Double Excitation Contribution (+/-): 7.9014 % / 90.4182 %
||T1||/||T2|| : 0.1307
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 | | 0.089004 |
| 3 2 | 1 1 | 31 | | -0.089004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.203159 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.255916 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.863171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.025925
Printed all double excitations greater than 0.198313
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= 0.246232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231033 6.286727
2 0.246922 6.719102
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= 0.246922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231035 6.286789
2 0.246924 6.719154
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.894131781322670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7618 %
Double Excitation Contribution (+/-): 0.2276 % / 2.0105 %
||T1||/||T2|| : 6.6090
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 | | 0.681964 |
| 3 2 | 1 1 | 31 | | 0.681964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043966 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043966 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057055 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8754 %
Double Excitation Contribution (+/-): 0.2450 % / 2.8796 %
||T1||/||T2|| : 5.5681
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 | | 0.680607 |
| 3 2 | 1 1 | 31 | | -0.680607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.049054 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049054 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.069199 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.069199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035353
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231042 6.286981
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.910013861291517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7691 %
Double Excitation Contribution (+/-): 0.2275 % / 2.0034 %
||T1||/||T2|| : 6.6200
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 | | 0.681990 |
| 3 2 | 1 1 | 31 | | 0.681990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043831 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043831 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056917 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029872
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6998364385
Total MP2 energy: -113.1178032354
Total CC2 energy: -113.1387357960
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2808572 | 7.64251 | 61641.030 | 95.00 |
| ^1A1 | 2 | 0.3693762 | 10.05124 | 81068.699 | 91.48 |
| ^1A1 | 3 | 0.5222716 | 14.21173 | 114625.364 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2161738 | 5.88239 | 47444.662 | 98.67 |
| ^3A1 | 2 | 0.2447779 | 6.66074 | 53722.532 | 98.45 |
| ^3A1 | 3 | 0.4662273 | 12.68669 | 102325.054 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2587369 | 7.04059 | 56786.179 | 94.93 |
| ^1B1 | 2 | 0.4619566 | 12.57048 | 101387.744 | 90.23 |
| ^1B1 | 3 | 0.5340631 | 14.53260 | 117213.311 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1946194 | 5.29586 | 42714.014 | 98.98 |
| ^3B1 | 2 | 0.3850780 | 10.47850 | 84514.848 | 97.52 |
| ^3B1 | 3 | 0.5092398 | 13.85712 | 111765.214 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2587369 | 7.04059 | 56786.179 | 94.93 |
| ^1B2 | 2 | 0.4619566 | 12.57048 | 101387.744 | 90.23 |
| ^1B2 | 3 | 0.5340631 | 14.53260 | 117213.311 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1946194 | 5.29586 | 42714.014 | 98.98 |
| ^3B2 | 2 | 0.3850780 | 10.47850 | 84514.848 | 97.52 |
| ^3B2 | 3 | 0.5092398 | 13.85712 | 111765.214 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2693733 | 7.33002 | 59120.602 | 94.19 |
| ^1A2 | 2 | 0.2808570 | 7.64251 | 61640.993 | 93.16 |
| ^1A2 | 3 | 0.6549629 | 17.82245 | 143747.736 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2447766 | 6.66071 | 53722.262 | 98.45 |
| ^3A2 | 2 | 0.2676771 | 7.28386 | 58748.331 | 98.09 |
| ^3A2 | 3 | 0.6546336 | 17.81349 | 143675.469 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8578785935
2 ^1A1 -112.7693596230
3 ^1A1 -112.6164642053
1 ^3A1 -112.9225620099
2 ^3A1 -112.8939579251
3 ^3A1 -112.6725085397
1 ^1B1 -112.8799989247
2 ^1B1 -112.6767792418
3 ^1B1 -112.6046726497
1 ^3B1 -112.9441164276
2 ^3B1 -112.7536578122
3 ^3B1 -112.6294960082
1 ^1B2 -112.8799989247
2 ^1B2 -112.6767792418
3 ^1B2 -112.6046726497
1 ^3B2 -112.9441164276
2 ^3B2 -112.7536578122
3 ^3B2 -112.6294960082
1 ^1A2 -112.8693625085
2 ^1A2 -112.8578787638
3 ^1A2 -112.4837729124
1 ^3A2 -112.8939591596
2 ^3A2 -112.8710587008
3 ^3A2 -112.4841021858
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1387357960
Total CCSD energy: -113.1107143061
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2524854 | 6.87048 | 55414.134 | 93.10 |
| ^1A1 | 2 | 0.3934569 | 10.70651 | 86353.798 | 92.31 |
| ^1A1 | 3 | 0.5323869 | 14.48699 | 116845.428 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1927504 | 5.24501 | 42303.825 | 98.73 |
| ^3A1 | 2 | 0.2230366 | 6.06913 | 48950.866 | 98.40 |
| ^3A1 | 3 | 0.4680123 | 12.73526 | 102716.829 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2541179 | 6.91490 | 55772.441 | 94.64 |
| ^1B1 | 2 | 0.4471352 | 12.16717 | 98134.824 | 76.38 |
| ^1B1 | 3 | 0.5233134 | 14.24008 | 114854.024 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1866247 | 5.07832 | 40959.377 | 98.84 |
| ^3B1 | 2 | 0.3817059 | 10.38675 | 83774.756 | 97.06 |
| ^3B1 | 3 | 0.4929584 | 13.41408 | 108191.862 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2541179 | 6.91490 | 55772.441 | 94.64 |
| ^1B2 | 2 | 0.4471352 | 12.16717 | 98134.824 | 76.38 |
| ^1B2 | 3 | 0.5233134 | 14.24008 | 114854.024 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1866247 | 5.07832 | 40959.377 | 98.84 |
| ^3B2 | 2 | 0.3817059 | 10.38675 | 83774.756 | 97.06 |
| ^3B2 | 3 | 0.4929584 | 13.41408 | 108191.862 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2481139 | 6.75152 | 54454.716 | 93.08 |
| ^1A2 | 2 | 0.2524850 | 6.87047 | 55414.048 | 90.42 |
| ^1A2 | 3 | 0.6173376 | 16.79861 | 135489.936 | 2.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2230377 | 6.06917 | 48951.121 | 98.40 |
| ^3A2 | 2 | 0.2415023 | 6.57161 | 53003.631 | 97.69 |
| ^3A2 | 3 | 0.5745949 | 15.63552 | 126108.998 | 1.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8582289311
2 ^1A1 -112.7172574486
3 ^1A1 -112.5783273604
1 ^3A1 -112.9179638930
2 ^3A1 -112.8876777464
3 ^3A1 -112.6427019909
1 ^1B1 -112.8565963661
2 ^1B1 -112.6635791420
3 ^1B1 -112.5874008612
1 ^3B1 -112.9240896514
2 ^3B1 -112.7290084265
3 ^3B1 -112.6177559048
1 ^1B2 -112.8565963661
2 ^1B2 -112.6635791420
3 ^1B2 -112.5874008612
1 ^3B2 -112.9240896514
2 ^3B2 -112.7290084265
3 ^3B2 -112.6177559048
1 ^1A2 -112.8626003630
2 ^1A2 -112.8582293219
3 ^1A2 -112.4933767292
1 ^3A2 -112.8876765847
2 ^3A2 -112.8692119919
3 ^3A2 -112.5361194273
Total SCF energy: -112.6998364385
Total RSTAR energy: -113.1107143061
Total CC3 energy: -113.1410561607
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2572332 | 6.99967 | 56456.165 | 91.09 |
| ^1A1 | 2 | 0.3878400 | 10.55366 | 85121.030 | 86.90 |
| ^1A1 | 3 | 0.5173344 | 14.07739 | 113541.783 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2028606 | 5.52012 | 44522.754 | 98.28 |
| ^3A1 | 2 | 0.2310477 | 6.28713 | 50709.116 | 97.77 |
| ^3A1 | 3 | 0.4560558 | 12.40991 | 100092.681 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2526753 | 6.87565 | 55455.828 | 92.91 |
| ^1B1 | 2 | 0.4174351 | 11.35899 | 91616.414 | 54.77 |
| ^1B1 | 3 | 0.5203355 | 14.15905 | 114200.435 | 63.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1857466 | 5.05442 | 40766.674 | 98.39 |
| ^3B1 | 2 | 0.3725578 | 10.13781 | 81766.978 | 92.09 |
| ^3B1 | 3 | 0.4383091 | 11.92700 | 96197.725 | 24.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2526753 | 6.87565 | 55455.828 | 92.91 |
| ^1B2 | 2 | 0.4174351 | 11.35899 | 91616.414 | 54.77 |
| ^1B2 | 3 | 0.5203355 | 14.15905 | 114200.435 | 63.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1857466 | 5.05442 | 40766.674 | 98.39 |
| ^3B2 | 2 | 0.3725578 | 10.13781 | 81766.978 | 92.09 |
| ^3B2 | 3 | 0.4383091 | 11.92700 | 96197.725 | 24.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2529739 | 6.88377 | 55521.353 | 90.29 |
| ^1A2 | 2 | 0.2572310 | 6.99961 | 56455.677 | 87.44 |
| ^1A2 | 3 | 0.5225970 | 14.22059 | 114696.790 | 1.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2310423 | 6.28698 | 50707.923 | 97.77 |
| ^3A2 | 2 | 0.2469244 | 6.71915 | 54193.637 | 96.88 |
| ^3A2 | 3 | 0.4770109 | 12.98013 | 104691.796 | 1.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8838229415
2 ^1A1 -112.7532162059
3 ^1A1 -112.6237217277
1 ^3A1 -112.9381955666
2 ^3A1 -112.9100084235
3 ^3A1 -112.6850003466
1 ^1B1 -112.8883808130
2 ^1B1 -112.7236210608
3 ^1B1 -112.6207206902
1 ^3B1 -112.9553095242
2 ^3B1 -112.7684983939
3 ^3B1 -112.7027470691
1 ^1B2 -112.8883808130
2 ^1B2 -112.7236210608
3 ^1B2 -112.6207206902
1 ^3B2 -112.9553095242
2 ^3B2 -112.7684983939
3 ^3B2 -112.7027470691
1 ^1A2 -112.8880822617
2 ^1A2 -112.8838251675
3 ^1A2 -112.6184591269
1 ^3A2 -112.9100138613
2 ^3A2 -112.8941317813
3 ^3A2 -112.6640452368
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34008.689 3417.387
Date and time (Linux) : Wed Oct 9 15:39:36 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 26 minutes 50 seconds
Total wall time used in DALTON: 56 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 15:39:36 2019
Host name : nazare066.cluster
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